ESTIMATED ENERGY;ESTIMATE UNCERTAINTY;GROUPS;MOLECULAR CHARGE DETERMINED FROM GROUPS;MOLECULAR CHARGE FROM INPUT FILE;MOLECULAR FORMULA;NOTES
-162.51;0.849679;-CH2-:3|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C6H10NO4;No special notes for this compound.
-188.9;0.764221;-CH2-:2|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C5H4O5;No special notes for this compound.
-187.28;0.859192;-CH2-:3|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C6H6O5;No special notes for this compound.
-164.13;0.75351;-CH2-:2|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C5H8NO4;No special notes for this compound.
-76.94;1.99591;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|>CH-:1|>C=O:1|-COO:1|-NH2:1|-NH3:1|Origin:1|OCCC:1|0;0;C10H12N2O3;No special notes for this compound.
-101.71;2.06376;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|>C=O:2|-COO:1|-NH2:1|Origin:1|OCCO:1|OCCC:1|-1;0;C10H8NO4;No special notes for this compound.
NONE;NONE;-CH3:2|ring -CH2-:3|two fused rings >CH-:2|ring -CH<:2|-O-CO-:1|T24RWNRWW:1|-OH:1|Origin:1|0;0;C10H17NO3;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: T24RWNRWW:1|
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
NONE;NONE;-CH3:1|ring -CH2-:3|two fused rings >CH-:2|ring -CH<:2|-COO:1|T24RWNRWW:1|-OH:1|Origin:1|-1;0;C9H14NO3;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: T24RWNRWW:1|
-9.53;0;H:1|1;0;H;No special notes for this compound.
-41.9;1;methanol:1|0;0;CH4O;No special notes for this compound.
-762.55;6.2395;ring =CH-:2|-CH2-:2|ring -CH<:9|ring >C=O:2|-OH:6|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-605.77;3.77447;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O12P2H;No special notes for this compound.
-762.55;6.2395;ring =CH-:2|-CH2-:2|ring -CH<:9|ring >C=O:2|-OH:6|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-605.77;3.77447;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O12P2H;No special notes for this compound.
-756.9;6.47247;-CH3:1|ring =CH-:2|-CH2-:2|>C=O:1|ring -CH<:9|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:3|-NH-:1|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-113.53;0.507192;-CH3:1|-CH2-:1|>C=O:1|-COO:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-673.85;6.08627;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O13P3H;No special notes for this compound.
-751.994;6.90415;-CH3:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-3;0;C21H32N7O16P3SH;No special notes for this compound.
-812.61;7.16074;-CH3:3|-CH2-:7|ring =CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H36N7O18P3SH;No special notes for this compound.
-257.85;6.06668;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7PH;No special notes for this compound.
-480.93;1;pyrophosphate:1|-2;0;H2O7P2;No special notes for this compound.
-785.83;7.06881;-CH3:3|-CH2-:6|ring =CH-:2|>C=O:3|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C23H34N7O17P3SH;No special notes for this compound.
15.16;3.13254;aromatic ring =CH-:3|-CH2-:2|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|-NH3:1|ring -NH-:1|-OH:1|Origin:1|heteroaromatic:1|1;0;C10H13N2O;No special notes for this compound.
-14.44;3.37366;-CH3:1|aromatic ring =CH-:3|-CH2-:2|ring =CH-:1|>C=O:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|ring -NH-:1|-OH:1|amide:1|-NH-:1|Origin:1|heteroaromatic:1|0;0;C12H14N2O2;No special notes for this compound.
-188.9;0.764221;-CH2-:2|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C5H4O5;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-84.04;1.11846;-CH2-:4|>CH-:1|-COO:1|-NH3:2|Origin:1|1;0;C6H15N2O2;No special notes for this compound.
-736.82;8.51575;ring =CH-:5|ring -CH2-:1|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|ring -N<:2|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C21H26N7O17P3H;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-742.09;8.69413;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H25N7O17P3H;No special notes for this compound.
-229.72;2.30691;-CH2-:6|>CH-:2|-COO:3|-NH3:1|-NH2-:1|Origin:1|-1;0;C11H19N2O6;No special notes for this compound.
-109.81;0.825643;-CH2-:3|-CH=O:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C6H11NO3;No special notes for this compound.
-164.13;0.75351;-CH2-:2|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C5H8NO4;No special notes for this compound.
-84.49;0.693157;-CH2-:3|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-110.26;0.529348;-CH2-:2|-CH=O:1|-COO:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-86.11;0.571218;-CH2-:2|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-111.88;0.433247;-CH2-:1|-CH=O:1|-COO:1|Origin:1|-1;0;C3H3O3;No special notes for this compound.
15.57;13.8032;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H46O;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-465.85;6.07158;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O10P2H;No special notes for this compound.
15.57;13.8032;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H46O;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
15.57;13.8032;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H46O;No special notes for this compound.
-196.57;14.2748;-CH3:3|-CH2-:3|ring -CH2-:7|>CH-:1|two fused rings >CH-:4|ring -CH<:4|>C=O:1|-COO:1|two fused rings >C<:2|-OH:3|amide:1|-NH-:1|Origin:1|-1;0;C26H42NO6;No special notes for this compound.
-196.57;14.2748;-CH3:3|-CH2-:3|ring -CH2-:7|>CH-:1|two fused rings >CH-:4|ring -CH<:4|>C=O:1|-COO:1|two fused rings >C<:2|-OH:3|amide:1|-NH-:1|Origin:1|-1;0;C26H42NO6;No special notes for this compound.
-244.52;14.7408;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring >C=O:1|ring -CH<:6|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C25H37O8;No special notes for this compound.
-244.52;14.7408;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring >C=O:1|ring -CH<:6|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C25H37O8;No special notes for this compound.
-244.52;14.7408;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:6|ring >C=O:1|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C25H37O8;No special notes for this compound.
-244.52;14.7408;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:6|ring >C=O:1|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C25H37O8;No special notes for this compound.
-244.52;14.7408;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:6|ring >C=O:1|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C25H37O8;No special notes for this compound.
-244.52;14.7408;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:6|ring >C=O:1|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C25H37O8;No special notes for this compound.
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:5|unlabeled atoms:8|ring =C<:16|-O-CO-:2|ring -CH<:10|-COO:2|ring -NH-:4|-OH:8|ring -O-:2|Origin:1|CCCC:2|heteroaromatic:4|0;0;C45H56N4O18;Formation energy not estimated due to the presence of 8 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:5|unlabeled atoms:8|ring =C<:16|-O-CO-:2|ring -CH<:10|-COO:2|ring -NH-:4|-OH:8|ring -O-:2|Origin:1|CCCC:2|heteroaromatic:4|0;0;C45H56N4O18;Formation energy not estimated due to the presence of 8 atoms that could not be assigned to any of the existing set of structural groups. 
-215.36;14.6441;=CH2:2|-CH3:4|=CH-:4|-CH2-:5|ring =C<:12|ring >C=:2|-COO:2|-O-CO-:1|ring -CH<:5|ring >C=O:2|ring -NH-:4|-OH:3|ring -O-:1|amide:2|Origin:1|OCCC:2|CCCC:6|heteroaromatic:2|-2;0;C39H42N4O12;No special notes for this compound.
-215.36;14.6441;=CH2:2|-CH3:4|=CH-:4|-CH2-:5|ring =C<:12|ring >C=:2|-COO:2|-O-CO-:1|ring -CH<:5|ring >C=O:2|ring -NH-:4|-OH:3|ring -O-:1|amide:2|Origin:1|OCCC:2|CCCC:6|heteroaromatic:2|-2;0;C39H42N4O12;No special notes for this compound.
-265.08;9.29693;-CH3:1|ring -CH2-:5|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:7|-COO:1|two fused rings >C<:1|-OH:5|-O-:1|ring -O-:1|Origin:1|-1;0;C24H31O9;No special notes for this compound.
-265.08;9.29693;-CH3:1|ring -CH2-:5|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:7|-COO:1|two fused rings >C<:1|-OH:5|-O-:1|ring -O-:1|Origin:1|-1;0;C24H31O9;No special notes for this compound.
-226.69;14.1386;-CH3:2|ring -CH2-:8|ring =CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:6|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|OCCC:1|-1;0;C25H35O8;No special notes for this compound.
-226.69;14.1386;-CH3:2|ring -CH2-:8|ring =CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:6|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|OCCC:1|-1;0;C25H35O8;No special notes for this compound.
-165.99;14.2106;-CH3:3|-CH2-:2|ring -CH2-:7|>CH-:1|two fused rings >CH-:4|ring -CH<:4|-COO:1|two fused rings >C<:2|-OH:3|Origin:1|-1;0;C24H39O5;No special notes for this compound.
-165.99;14.2106;-CH3:3|-CH2-:2|ring -CH2-:7|>CH-:1|two fused rings >CH-:4|ring -CH<:4|-COO:1|two fused rings >C<:2|-OH:3|Origin:1|-1;0;C24H39O5;No special notes for this compound.
-218.68;9.16315;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring >C=O:1|ring -CH<:5|-COO:1|two fused rings >C<:1|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C24H29O8;No special notes for this compound.
-218.68;9.16315;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring >C=O:1|ring -CH<:5|-COO:1|two fused rings >C<:1|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C24H29O8;No special notes for this compound.
-235.603;14.3566;-CH3:3|-CH2-:4|ring -CH2-:7|>CH-:1|two fused rings >CH-:4|ring -CH<:4|>C=O:1|two fused rings >C<:2|-OH:3|-SO3:1|amide:1|-NH-:1|Origin:1|-1;0;C26H44NO7S;No special notes for this compound.
-235.603;14.3566;-CH3:3|-CH2-:4|ring -CH2-:7|>CH-:1|two fused rings >CH-:4|ring -CH<:4|>C=O:1|two fused rings >C<:2|-OH:3|-SO3:1|amide:1|-NH-:1|Origin:1|-1;0;C26H44NO7S;No special notes for this compound.
-225.24;9.28007;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:6|-COO:1|two fused rings >C<:1|-OH:4|-O-:1|ring -O-:1|Origin:1|-1;0;C24H31O8;No special notes for this compound.
-225.24;9.28007;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:6|-COO:1|two fused rings >C<:1|-OH:4|-O-:1|ring -O-:1|Origin:1|-1;0;C24H31O8;No special notes for this compound.
-135.27;2.59417;-CH3:1|-CH2-:10|=CH-:2|ring -CH2-:1|>CH-:1|ring -CH<:3|ring >C=O:1|-COO:1|-OH:2|Origin:1|-1;0;C20H33O5;No special notes for this compound.
-135.27;2.59417;-CH3:1|-CH2-:10|=CH-:2|ring -CH2-:1|>CH-:1|ring -CH<:3|ring >C=O:1|-COO:1|-OH:2|Origin:1|-1;0;C20H33O5;No special notes for this compound.
-112.91;2.90357;-CH3:1|-CH2-:8|=CH-:4|ring -CH2-:1|>CH-:1|ring -CH<:3|ring >C=O:1|-COO:1|-OH:2|Origin:1|-1;0;C20H31O5;No special notes for this compound.
-112.91;2.90357;-CH3:1|-CH2-:8|=CH-:4|ring -CH2-:1|>CH-:1|ring -CH<:3|ring >C=O:1|-COO:1|-OH:2|Origin:1|-1;0;C20H31O5;No special notes for this compound.
-191.87;7.59097;ring -CH2-:1|ring =CH-:2|two fused rings >CH-:2|two fused rings >C=:2|ring -CH<:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|ring -OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-1;0;C10H11N5O6P;No special notes for this compound.
-191.87;7.59097;ring -CH2-:1|ring =CH-:2|two fused rings >CH-:2|two fused rings >C=:2|ring -CH<:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|ring -OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-1;0;C10H11N5O6P;No special notes for this compound.
-242.32;7.13147;ring -CH2-:1|ring =CH-:1|two fused rings >CH-:2|two fused rings >C=:2|ring -CH<:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|ring -OPO2-:1|ring -O-:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N5O7P;No special notes for this compound.
-242.32;7.13147;ring -CH2-:1|ring =CH-:1|two fused rings >CH-:2|two fused rings >C=:2|ring -CH<:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|ring -OPO2-:1|ring -O-:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N5O7P;No special notes for this compound.
-756.9;6.47247;-CH3:1|ring =CH-:2|-CH2-:2|>C=O:1|ring -CH<:9|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:3|-NH-:1|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-9.55;1;methylamine:1|1;0;CH6N;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
-31.2;1;formaldehyde:1|0;0;CH2O;No special notes for this compound.
-32.05;1;H2O2:1|0;0;H2O2;No special notes for this compound.
-18.97;1;NH4:1|1;0;H4N;No special notes for this compound.
-802.89;7.41461;-CH3:3|-CH2-:13|ring =CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C31H48N7O18P3SH;No special notes for this compound.
-751.994;6.90415;-CH3:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-3;0;C21H32N7O16P3SH;No special notes for this compound.
-785.83;7.06881;-CH3:3|-CH2-:6|ring =CH-:2|>C=O:3|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C23H34N7O17P3SH;No special notes for this compound.
-776.11;7.30057;-CH3:3|-CH2-:12|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C29H46N7O17P3SH;No special notes for this compound.
-799.65;7.53015;-CH3:3|-CH2-:15|ring =CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C33H52N7O18P3SH;No special notes for this compound.
-772.87;7.40957;-CH3:3|-CH2-:14|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C31H50N7O17P3SH;No special notes for this compound.
-796.41;7.66007;-CH3:3|-CH2-:17|ring =CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C35H56N7O18P3SH;No special notes for this compound.
-769.63;7.53338;-CH3:3|-CH2-:16|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C33H54N7O17P3SH;No special notes for this compound.
-793.17;7.80364;-CH3:3|-CH2-:19|ring =CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H60N7O18P3SH;No special notes for this compound.
-766.39;7.67129;-CH3:3|-CH2-:18|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C35H58N7O17P3SH;No special notes for this compound.
-789.93;7.96013;-CH3:3|-CH2-:21|ring =CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H64N7O18P3SH;No special notes for this compound.
-763.15;7.82254;-CH3:3|-CH2-:20|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H62N7O17P3SH;No special notes for this compound.
-776.97;8.70045;-CH3:3|-CH2-:29|ring =CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C47H80N7O18P3SH;No special notes for this compound.
-750.19;8.54593;-CH3:3|-CH2-:28|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H78N7O17P3SH;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-863.66;7.08383;-CH3:2|-CH2-:7|ring =CH-:2|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C24H33N7O19P3SH;No special notes for this compound.
-785.83;7.06881;-CH3:3|-CH2-:6|ring =CH-:2|>C=O:3|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C23H34N7O17P3SH;No special notes for this compound.
-673.85;6.08627;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O13P3H;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-465.85;6.07158;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O10P2H;No special notes for this compound.
-863.66;7.08383;-CH3:2|-CH2-:7|ring =CH-:2|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C24H33N7O19P3SH;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-751.994;6.90415;-CH3:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-3;0;C21H32N7O16P3SH;No special notes for this compound.
-774.87;7.35517;-CH3:5|-CH2-:11|ring =CH-:2|>CH-:3|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C32H52N7O17P3SH;No special notes for this compound.
-529.59;8.71385;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-1;0;C21H26N7O14P2;No special notes for this compound.
-778.11;7.27084;-CH3:5|-CH2-:9|ring =CH-:2|>CH-:3|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C30H48N7O17P3SH;No special notes for this compound.
-524.32;8.53589;ring =CH-:5|ring -CH2-:1|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|ring -N<:2|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C21H27N7O14P2;No special notes for this compound.
-515.07;10.7422;-CH3:2|aromatic ring =CH-:2|-CH2-:3|ring =CH-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|ring -CH<:4|two fused rings >C=:4|ring =C<:1|ring >C=O:2|-NH2:1|ring =N-:5|ring -NH-:1|ring -N<:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:1|Origin:1|OCCN:1|OCNC:1|CCNC:1|heteroaromatic:2|-2;0;C27H31N9O15P2;No special notes for this compound.
-761.53;7.90294;-CH3:3|-CH2-:21|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C38H64N7O17P3SH;No special notes for this compound.
-538.18;10.2139;-CH3:2|aromatic ring =CH-:2|-CH2-:3|ring =CH-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|ring -CH<:4|two fused rings >C=:4|ring =C<:1|ring >C=O:2|-NH2:1|ring =N-:3|ring -NH-:3|ring -N<:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C27H33N9O15P2;No special notes for this compound.
-784.21;7.09711;-CH3:3|-CH2-:7|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C24H36N7O17P3SH;No special notes for this compound.
-784.4;7.11208;-CH3:4|-CH2-:6|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H38N7O17P3SH;No special notes for this compound.
-764.81;7.15603;=CH2:1|-CH3:3|-CH2-:6|ring =CH-:2|=C<:1|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C25H36N7O17P3SH;No special notes for this compound.
-764.77;7.74529;-CH3:3|-CH2-:19|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C36H60N7O17P3SH;No special notes for this compound.
-763.15;7.82254;-CH3:3|-CH2-:20|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H62N7O17P3SH;No special notes for this compound.
-776.11;7.30057;-CH3:3|-CH2-:12|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C29H46N7O17P3SH;No special notes for this compound.
-740.79;7.73212;-CH3:3|-CH2-:18|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H60N7O17P3SH;No special notes for this compound.
-737.55;7.88221;-CH3:3|-CH2-:20|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H64N7O17P3SH;No special notes for this compound.
-715.19;7.91181;-CH3:3|-CH2-:18|=CH-:4|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H62N7O17P3SH;No special notes for this compound.
-715.19;7.91181;-CH3:3|-CH2-:18|=CH-:4|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H62N7O17P3SH;No special notes for this compound.
-692.83;8.07373;-CH3:3|-CH2-:16|=CH-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H60N7O17P3SH;No special notes for this compound.
-692.83;8.07373;-CH3:3|-CH2-:16|=CH-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H60N7O17P3SH;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
-32.05;1;H2O2:1|0;0;H2O2;No special notes for this compound.
-644.87;8.85027;-CH3:3|-CH2-:14|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H60N7O17P3SH;No special notes for this compound.
-670.47;8.36027;-CH3:3|-CH2-:14|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H58N7O17P3SH;No special notes for this compound.
-663.99;8.59308;-CH3:3|-CH2-:18|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H66N7O17P3SH;No special notes for this compound.
-667.23;8.4702;-CH3:3|-CH2-:16|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H62N7O17P3SH;No special notes for this compound.
-641.63;8.95419;-CH3:3|-CH2-:16|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H64N7O17P3SH;No special notes for this compound.
-782.78;7.14021;-CH3:4|-CH2-:7|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C26H40N7O17P3SH;No special notes for this compound.
-762.53;7.16843;-CH3:4|=CH-:1|-CH2-:6|ring =CH-:2|=C<:1|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C26H38N7O17P3SH;No special notes for this compound.
-764.06;7.11228;=CH2:1|-CH3:2|=CH-:1|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C24H34N7O17P3SH;No special notes for this compound.
-766.39;7.67129;-CH3:3|-CH2-:18|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C35H58N7O17P3SH;No special notes for this compound.
-742.34;7.74701;-CH3:3|-CH2-:18|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C37H60N7O17P3SH;No special notes for this compound.
-739.1;7.89681;-CH3:3|-CH2-:20|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C39H64N7O17P3SH;No special notes for this compound.
-737.55;7.88221;-CH3:3|-CH2-:20|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H64N7O17P3SH;No special notes for this compound.
-756.67;8.16206;-CH3:3|-CH2-:24|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H70N7O17P3SH;No special notes for this compound.
-759.91;7.98638;-CH3:3|-CH2-:22|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H66N7O17P3SH;No special notes for this compound.
-689.59;8.20255;-CH3:3|-CH2-:18|=CH-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H64N7O17P3SH;No special notes for this compound.
-667.23;8.4702;-CH3:3|-CH2-:16|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H62N7O17P3SH;No special notes for this compound.
-619.27;9.4146;-CH3:3|-CH2-:14|=CH-:12|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H62N7O17P3SH;No special notes for this compound.
-784.4;7.11208;-CH3:4|-CH2-:6|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H38N7O17P3SH;No special notes for this compound.
-761.78;7.15091;-CH3:3|=CH-:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C25H36N7O17P3SH;No special notes for this compound.
-85.13;0.357272;-CH3:1|-CH2-:1|-COO:1|Origin:1|-1;0;C3H5O2;No special notes for this compound.
-784.21;7.09711;-CH3:3|-CH2-:7|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C24H36N7O17P3SH;No special notes for this compound.
-88.29;1;acetate:1|-1;0;C2H3O2;No special notes for this compound.
-85.13;0.357272;-CH3:1|-CH2-:1|-COO:1|Origin:1|-1;0;C3H5O2;No special notes for this compound.
-257.85;6.06668;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7PH;No special notes for this compound.
-480.93;1;pyrophosphate:1|-2;0;H2O7P2;No special notes for this compound.
-88.29;1;acetate:1|-1;0;C2H3O2;No special notes for this compound.
-812.8;7.17557;-CH3:4|-CH2-:6|ring =CH-:2|>CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C26H38N7O18P3SH;No special notes for this compound.
-812.61;7.16074;-CH3:3|-CH2-:7|ring =CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H36N7O18P3SH;No special notes for this compound.
-812.61;7.16074;-CH3:3|-CH2-:7|ring =CH-:2|>C=O:4|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H36N7O18P3SH;No special notes for this compound.
-25.26;4.06149;-CH3:4|-CH2-:2|-O-CO-:1|>N<:1|Origin:1|1;0;C7H16NO2;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-88.29;1;acetate:1|-1;0;C2H3O2;No special notes for this compound.
12.19;3.9388;-CH3:3|-CH2-:2|>N<:1|-OH:1|Origin:1|1;0;C5H14NO;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-280.44;0.992783;-CH2-:2|-COO:3|>C<:1|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
-190.52;0.70109;-CH2-:1|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C4H2O5;No special notes for this compound.
-147.03;2.63431;=CH-:2|-CH=O:1|=C<:2|-COO:2|-NH2:1|Origin:1|OCCC:3|CCCC:1|-2;0;C7H5NO5;No special notes for this compound.
-73.57;2.15954;=CH-:3|-CH=O:1|=C<:1|-COO:1|-NH3:1|Origin:1|OCCC:2|CCCC:1|0;0;C6H7NO3;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-280.44;0.992783;-CH2-:2|-COO:3|>C<:1|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
-279.02;0.955217;-CH2-:1|>CH-:2|-COO:3|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
-32.05;1;H2O2:1|0;0;H2O2;No special notes for this compound.
-742.34;7.74701;-CH3:3|-CH2-:18|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C37H60N7O17P3SH;No special notes for this compound.
-801.93;16.1788;-CH3:6|-CH2-:8|=CH-:1|ring -CH2-:8|ring =CH-:2|>CH-:2|=C<:1|two fused rings >CH-:4|ring -CH<:7|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C48H74N7O19P3SH;No special notes for this compound.
-538.18;10.2139;-CH3:2|aromatic ring =CH-:2|-CH2-:3|ring =CH-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|ring -CH<:4|two fused rings >C=:4|ring =C<:1|ring >C=O:2|-NH2:1|ring =N-:3|ring -NH-:3|ring -N<:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C27H33N9O15P2;No special notes for this compound.
-515.07;10.7422;-CH3:2|aromatic ring =CH-:2|-CH2-:3|ring =CH-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|ring -CH<:4|two fused rings >C=:4|ring =C<:1|ring >C=O:2|-NH2:1|ring =N-:5|ring -NH-:1|ring -N<:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:1|Origin:1|OCCN:1|OCNC:1|CCNC:1|heteroaromatic:2|-2;0;C27H31N9O15P2;No special notes for this compound.
-860.22;16.1976;-CH3:6|-CH2-:8|ring -CH2-:8|ring =CH-:2|>CH-:4|two fused rings >CH-:4|ring -CH<:7|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C48H76N7O20P3SH;No special notes for this compound.
-862.02;16.1669;-CH3:6|-CH2-:9|ring -CH2-:7|ring =CH-:2|>CH-:3|two fused rings >CH-:4|ring -CH<:8|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C48H76N7O20P3SH;No special notes for this compound.
-841.77;16.1698;-CH3:6|-CH2-:8|=CH-:1|ring -CH2-:7|ring =CH-:2|>CH-:2|=C<:1|two fused rings >CH-:4|ring -CH<:8|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C48H74N7O20P3SH;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-324.93;6.18727;-CH3:2|aromatic ring =CH-:2|-CH2-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|Origin:1|OCCN:1|OCNC:1|CCNC:2|-1;0;C17H19N4O9PH;No special notes for this compound.
-112.43;6.22516;-CH3:2|aromatic ring =CH-:2|-CH2-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|ring =N-:3|ring -N<:1|-OH:5|Origin:1|OCCN:1|OCNC:1|CCNC:2|0;0;C17H20N4O6;No special notes for this compound.
-257.85;6.06668;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7PH;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-45.35;6.08449;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|ring -O-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O4;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-751.994;6.90415;-CH3:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-3;0;C21H32N7O16P3SH;No special notes for this compound.
-539.494;6.91981;-CH3:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3-:1|-OPO2-:1|ring -O-:1|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-2;0;C21H33N7O13P2S;No special notes for this compound.
-397.77;3.76658;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O9PH;No special notes for this compound.
-185.27;3.79519;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:3|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C9H12N2O6;No special notes for this compound.
-305.54;3.66372;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O7PH;No special notes for this compound.
-93.04;3.6759;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O4;No special notes for this compound.
-345.38;3.83089;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8PH;No special notes for this compound.
-132.88;3.85903;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:3|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O5;No special notes for this compound.
-358.34;3.53211;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C10H13N2O8PH;No special notes for this compound.
-145.84;3.54474;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C10H14N2O5;No special notes for this compound.
-218.01;5.96253;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O6PH;No special notes for this compound.
-5.51;5.97002;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O3;No special notes for this compound.
-257.85;6.06668;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7PH;No special notes for this compound.
-268.46;5.36533;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O7PH;No special notes for this compound.
-55.96;5.37366;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O4;No special notes for this compound.
-308.3;5.48084;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8PH;No special notes for this compound.
-95.8;5.50055;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:3|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O5;No special notes for this compound.
-41.71;2.33968;-CH3:1|-CH2-:12|=CH-:2|-COO:1|Origin:1|-1;0;C16H29O2;No special notes for this compound.
-740.79;7.73212;-CH3:3|-CH2-:18|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H60N7O17P3SH;No special notes for this compound.
-38.47;2.66037;-CH3:1|-CH2-:14|=CH-:2|-COO:1|Origin:1|-1;0;C18H33O2;No special notes for this compound.
-737.55;7.88221;-CH3:3|-CH2-:20|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H64N7O17P3SH;No special notes for this compound.
-38.47;2.66037;-CH3:1|-CH2-:14|=CH-:2|-COO:1|Origin:1|-1;0;C18H33O2;No special notes for this compound.
-739.1;7.89681;-CH3:3|-CH2-:20|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C39H64N7O17P3SH;No special notes for this compound.
-16.11;2.8784;-CH3:1|-CH2-:12|=CH-:4|-COO:1|Origin:1|-1;0;C18H31O2;No special notes for this compound.
-715.19;7.91181;-CH3:3|-CH2-:18|=CH-:4|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H62N7O17P3SH;No special notes for this compound.
-16.11;2.8784;-CH3:1|-CH2-:12|=CH-:4|-COO:1|Origin:1|-1;0;C18H31O2;No special notes for this compound.
-715.19;7.91181;-CH3:3|-CH2-:18|=CH-:4|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H62N7O17P3SH;No special notes for this compound.
6.25;3.40787;-CH3:1|-CH2-:10|=CH-:6|-COO:1|Origin:1|-1;0;C18H29O2;No special notes for this compound.
-692.83;8.07373;-CH3:3|-CH2-:16|=CH-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H60N7O17P3SH;No special notes for this compound.
6.25;3.40787;-CH3:1|-CH2-:10|=CH-:6|-COO:1|Origin:1|-1;0;C18H29O2;No special notes for this compound.
-692.83;8.07373;-CH3:3|-CH2-:16|=CH-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H60N7O17P3SH;No special notes for this compound.
28.61;4.1307;-CH3:1|-CH2-:8|=CH-:8|-COO:1|Origin:1|-1;0;C18H27O2;No special notes for this compound.
-670.47;8.36027;-CH3:3|-CH2-:14|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H58N7O17P3SH;No special notes for this compound.
-57.59;3.17608;-CH3:1|-CH2-:18|-COO:1|Origin:1|-1;0;C20H39O2;No special notes for this compound.
-756.67;8.16206;-CH3:3|-CH2-:24|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H70N7O17P3SH;No special notes for this compound.
9.49;3.60143;-CH3:1|-CH2-:12|=CH-:6|-COO:1|Origin:1|-1;0;C20H33O2;No special notes for this compound.
-689.59;8.20255;-CH3:3|-CH2-:18|=CH-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H64N7O17P3SH;No special notes for this compound.
31.85;4.26295;-CH3:1|-CH2-:10|=CH-:8|-COO:1|Origin:1|-1;0;C20H31O2;No special notes for this compound.
-667.23;8.4702;-CH3:3|-CH2-:16|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H62N7O17P3SH;No special notes for this compound.
31.85;4.26295;-CH3:1|-CH2-:10|=CH-:8|-COO:1|Origin:1|-1;0;C20H31O2;No special notes for this compound.
-667.23;8.4702;-CH3:3|-CH2-:16|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H62N7O17P3SH;No special notes for this compound.
54.21;5.04934;-CH3:1|-CH2-:8|=CH-:10|-COO:1|Origin:1|-1;0;C20H29O2;No special notes for this compound.
-644.87;8.85027;-CH3:3|-CH2-:14|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H60N7O17P3SH;No special notes for this compound.
35.09;4.41922;-CH3:1|-CH2-:12|=CH-:8|-COO:1|Origin:1|-1;0;C22H35O2;No special notes for this compound.
-663.99;8.59308;-CH3:3|-CH2-:18|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H66N7O17P3SH;No special notes for this compound.
57.45;5.15809;-CH3:1|-CH2-:10|=CH-:10|-COO:1|Origin:1|-1;0;C22H33O2;No special notes for this compound.
-641.63;8.95419;-CH3:3|-CH2-:16|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H64N7O17P3SH;No special notes for this compound.
57.45;5.15809;-CH3:1|-CH2-:10|=CH-:10|-COO:1|Origin:1|-1;0;C22H33O2;No special notes for this compound.
-641.63;8.95419;-CH3:3|-CH2-:16|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H64N7O17P3SH;No special notes for this compound.
79.81;5.98357;-CH3:1|-CH2-:8|=CH-:12|-COO:1|Origin:1|-1;0;C22H31O2;No special notes for this compound.
-619.27;9.4146;-CH3:3|-CH2-:14|=CH-:12|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H62N7O17P3SH;No special notes for this compound.
-51.11;3.87571;-CH3:1|-CH2-:22|-COO:1|Origin:1|-1;0;C24H47O2;No special notes for this compound.
-750.19;8.54593;-CH3:3|-CH2-:28|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H78N7O17P3SH;No special notes for this compound.
-28.75;3.65622;-CH3:1|-CH2-:20|=CH-:2|-COO:1|Origin:1|-1;0;C24H45O2;No special notes for this compound.
-727.83;8.40475;-CH3:3|-CH2-:26|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H76N7O17P3SH;No special notes for this compound.
22.32;5.26151;-CH3:1|-CH2-:14|=CH-:8|-COO:1|Origin:1|OCCC:1|CCCC:3|-1;0;C24H39O2;No special notes for this compound.
-660.75;8.72838;-CH3:3|-CH2-:20|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H70N7O17P3SH;No special notes for this compound.
60.69;5.28798;-CH3:1|-CH2-:12|=CH-:10|-COO:1|Origin:1|-1;0;C24H37O2;No special notes for this compound.
-638.39;9.07052;-CH3:3|-CH2-:18|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H68N7O17P3SH;No special notes for this compound.
60.69;5.28798;-CH3:1|-CH2-:12|=CH-:10|-COO:1|Origin:1|-1;0;C24H37O2;No special notes for this compound.
-638.39;9.07052;-CH3:3|-CH2-:18|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H68N7O17P3SH;No special notes for this compound.
78.23;6.13314;-CH3:1|-CH2-:10|=CH-:12|-COO:1|Origin:1|CCCC:1|-1;0;C24H35O2;No special notes for this compound.
-616.03;9.51235;-CH3:3|-CH2-:16|=CH-:12|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H66N7O17P3SH;No special notes for this compound.
-47.87;4.22587;-CH3:1|-CH2-:24|-COO:1|Origin:1|-1;0;C26H51O2;No special notes for this compound.
-746.95;8.75271;-CH3:3|-CH2-:30|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C47H82N7O17P3SH;No special notes for this compound.
-38.47;2.66037;-CH3:1|-CH2-:14|=CH-:2|-COO:1|Origin:1|-1;0;C18H33O2;No special notes for this compound.
-737.55;7.88221;-CH3:3|-CH2-:20|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H64N7O17P3SH;No special notes for this compound.
-64.07;2.47801;-CH3:1|-CH2-:14|-COO:1|Origin:1|-1;0;C16H31O2;No special notes for this compound.
-763.15;7.82254;-CH3:3|-CH2-:20|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H62N7O17P3SH;No special notes for this compound.
-67.31;2.13005;-CH3:1|-CH2-:12|-COO:1|Origin:1|-1;0;C14H27O2;No special notes for this compound.
-766.39;7.67129;-CH3:3|-CH2-:18|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C35H58N7O17P3SH;No special notes for this compound.
-77.03;1.09858;-CH3:1|-CH2-:6|-COO:1|Origin:1|-1;0;C8H15O2;No special notes for this compound.
-776.11;7.30057;-CH3:3|-CH2-:12|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C29H46N7O17P3SH;No special notes for this compound.
-60.83;2.82678;-CH3:1|-CH2-:16|-COO:1|Origin:1|-1;0;C18H35O2;No special notes for this compound.
-759.91;7.98638;-CH3:3|-CH2-:22|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H66N7O17P3SH;No special notes for this compound.
-65.69;2.30391;-CH3:1|-CH2-:13|-COO:1|Origin:1|-1;0;C15H29O2;No special notes for this compound.
-764.77;7.74529;-CH3:3|-CH2-:19|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C36H60N7O17P3SH;No special notes for this compound.
-62.45;2.65231;-CH3:1|-CH2-:15|-COO:1|Origin:1|-1;0;C17H33O2;No special notes for this compound.
-761.53;7.90294;-CH3:3|-CH2-:21|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C38H64N7O17P3SH;No special notes for this compound.
-115.26;1.51543;-CH3:1|-CH2-:3|>C=O:1|>CH-:1|-COO:1|-NH3:1|amide:1|-NH-:1|Origin:1|0;0;C7H14N2O3;No special notes for this compound.
-85.66;1.0174;-CH2-:3|>CH-:1|-COO:1|-NH3:2|Origin:1|1;0;C5H13N2O2;No special notes for this compound.
-586.8;0.719433;-CH2-:1|>CH-:1|-CO-OPO3-:1|-OH:1|-OPO3:1|Origin:1|-2;0;C3H5O10P2H;No special notes for this compound.
-371.9;0.581707;-CH2-:1|>CH-:1|-COO:1|-OH:1|-OPO3:1|Origin:1|-2;0;C3H4O7PH;No special notes for this compound.
-45.35;6.08449;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|ring -O-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O4;No special notes for this compound.
-101.08;5.50671;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:3|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O5;No special notes for this compound.
-45.35;6.08449;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|ring -O-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O4;No special notes for this compound.
-101.08;5.50671;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:3|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O5;No special notes for this compound.
-18.97;1;NH4:1|1;0;H4N;No special notes for this compound.
-5.51;5.97002;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O3;No special notes for this compound.
-61.24;5.37996;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O4;No special notes for this compound.
-5.51;5.97002;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O3;No special notes for this compound.
-61.24;5.37996;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O4;No special notes for this compound.
-117.19;2.28367;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>C=O:1|-OH:3|Origin:1|OCCC:1|0;0;C8H8O4;No special notes for this compound.
-524.32;8.53589;ring =CH-:5|ring -CH2-:1|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|ring -N<:2|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C21H27N7O14P2;No special notes for this compound.
-123.66;2.32235;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-OH:4|Origin:1|0;0;C8H10O4;No special notes for this compound.
-529.59;8.71385;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-1;0;C21H26N7O14P2;No special notes for this compound.
-41.9;1;methanol:1|0;0;CH4O;No special notes for this compound.
-220.954;3.0881;-CH2-:4|>CH-:2|>C=O:2|-COO:2|-NH3:1|-SH:1|amide:2|-NH-:2|Origin:1|-1;0;C10H16N3O6S;No special notes for this compound.
-253.14;3.32552;-CH2-:4|-CH=O:1|>CH-:2|>C=O:2|-COO:2|-NH3:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C11H16N3O7S;No special notes for this compound.
-70.47;0.558792;-CH3:1|-CH=O:1|>CH-:1|-OH:1|Origin:1|0;0;C3H6O2;No special notes for this compound.
-291.21;3.4898;-CH3:1|-CH2-:4|>CH-:3|>C=O:3|-COO:2|-NH3:1|-OH:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C13H20N3O8S;No special notes for this compound.
-79.95;0.652695;-CH3:1|-CH2-:1|>CH-:1|-OH:2|Origin:1|0;0;C3H8O2;No special notes for this compound.
-79.95;0.652695;-CH3:1|-CH2-:1|>CH-:1|-OH:2|Origin:1|0;0;C3H8O2;No special notes for this compound.
-70.47;0.558792;-CH3:1|-CH=O:1|>CH-:1|-OH:1|Origin:1|0;0;C3H6O2;No special notes for this compound.
-43.44;1;ethanol:1|0;0;C2H6O;No special notes for this compound.
-33.4;1;acetaldehyde:1|0;0;C2H4O;No special notes for this compound.
-59.99;0.647043;-CH3:1|-CH=O:1|>C=O:1|Origin:1|OCCO:1|0;0;C3H4O2;No special notes for this compound.
-408.89;6.14903;-CH2-:2|ring =CH-:2|>CH-:1|ring -CH<:4|-COO:2|two fused rings >C=:2|ring =C<:1|ring =N-:3|-NH-:1|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C14H14N5O11PH;No special notes for this compound.
-143.7;1.43379;=CH-:2|-COO:2|Origin:1|OCCC:2|-2;0;C4H2O4;No special notes for this compound.
-487.65;3.88388;-CH2-:2|ring =CH-:1|>CH-:1|ring -CH<:4|-COO:2|ring =C<:2|>C=O:1|-NH2:1|ring =N-:1|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|-NH-:1|Origin:1|OCCC:1|heteroaromatic:1|-3;0;C13H15N4O12PH;No special notes for this compound.
-336.61;3.86718;-CH2-:1|ring =CH-:1|ring -CH<:4|ring =C<:2|>C=O:1|-NH2:2|ring =N-:1|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C9H13N4O8PH;No special notes for this compound.
-165.75;0.689399;-CH2-:1|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C4H6NO4;No special notes for this compound.
-724.3;5.50253;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O14P3H;No special notes for this compound.
-313.58;5.48702;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N4O8PH;No special notes for this compound.
-516.3;5.48627;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O11P2H;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
5.87;3.13731;-CH2-:4|=C<:1|-NH3:1|=NH2:1|-NH2:1|-NH-:1|Origin:1|2;0;C5H16N4;No special notes for this compound.
-6.02;1.05263;-CH2-:4|-NH3:2|Origin:1|2;0;C4H14N2;No special notes for this compound.
-48.7;1;urea:1|0;0;CH4N2O;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-87.92;0.586607;-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-111.04;0.539281;-CH=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C2HO3;No special notes for this compound.
-87.73;0.483511;-CH2-:1|-COO:1|-NH3:1|Origin:1|0;0;C2H5NO2;No special notes for this compound.
-112.69;0.600303;-CH3:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C3H3O3;No special notes for this compound.
-124.15;0.625239;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-148.92;0.638106;-CH2-:1|>C=O:1|-COO:1|-OH:1|Origin:1|OCCO:1|-1;0;C3H3O4;No special notes for this compound.
-87.92;0.586607;-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-111.04;0.539281;-CH=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C2HO3;No special notes for this compound.
-87.73;0.483511;-CH2-:1|-COO:1|-NH3:1|Origin:1|0;0;C2H5NO2;No special notes for this compound.
-112.69;0.600303;-CH3:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C3H3O3;No special notes for this compound.
NONE;NONE;-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:2|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|ring -O-:1|unlabeled atoms:1|Origin:1|CCCN:1|CCNC:3|1;0;C14H21N6O5Se;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH2-:2|>CH-:1|-COO:1|-NH3:1|unlabeled atoms:2|Origin:1|0;0;C4H9NO2Se;Formation energy not estimated due to the presence of 2 atoms that could not be assigned to any of the existing set of structural groups. 
-76.11;6.2799;-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S-:1|Origin:1|heteroaromatic:2|0;0;C14H20N6O5S;No special notes for this compound.
-81.774;1.42755;-CH2-:2|>CH-:1|-COO:1|-NH3:1|-SH:1|Origin:1|0;0;C4H9NO2S;No special notes for this compound.
-93.04;3.6759;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O4;No special notes for this compound.
-145.43;3.60883;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C9H12N2O5;No special notes for this compound.
-132.88;3.85903;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:3|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O5;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-18.97;1;NH4:1|1;0;H4N;No special notes for this compound.
-185.27;3.79519;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:3|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C9H12N2O6;No special notes for this compound.
-93.04;3.6759;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O4;No special notes for this compound.
-145.43;3.60883;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C9H12N2O5;No special notes for this compound.
-724.3;5.50253;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O14P3H;No special notes for this compound.
-516.3;5.48627;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O11P2H;No special notes for this compound.
-218.01;5.96253;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O6PH;No special notes for this compound.
-634.01;5.98247;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O12P3H;No special notes for this compound.
-426.01;5.96752;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O9P2H;No special notes for this compound.
-305.54;3.66372;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O7PH;No special notes for this compound.
-513.54;3.67184;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C9H12N3O10P2H;No special notes for this compound.
-345.38;3.83089;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8PH;No special notes for this compound.
-553.38;3.83865;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C9H12N3O11P2H;No special notes for this compound.
-742.09;8.69413;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H25N7O17P3H;No special notes for this compound.
-736.82;8.51575;ring =CH-:5|ring -CH2-:1|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|ring -N<:2|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C21H26N7O17P3H;No special notes for this compound.
-71.93;0.521021;-CH3:1|-CH2-:1|>C=O:1|-OH:1|Origin:1|0;0;C3H6O2;No special notes for this compound.
-225.44;1.97678;-CH2-:2|>CH-:4|-OH:6|Origin:1|0;0;C6H14O6;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-225.44;1.97678;-CH2-:2|>CH-:4|-OH:6|Origin:1|0;0;C6H14O6;No special notes for this compound.
-180.06;2.7387;ring -CH2-:1|ring -CH<:4|-OH:4|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-189.02;1.59802;-CH2-:2|>CH-:3|-OH:5|Origin:1|0;0;C5H12O5;No special notes for this compound.
-112.69;0.600303;-CH3:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C3H3O3;No special notes for this compound.
-15.54;13.7548;-CH3:3|ring -CH2-:8|ring =CH-:1|>C=O:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|Origin:1|OCCC:1|0;0;C21H30O2;No special notes for this compound.
-23.56;13.7558;-CH3:3|ring -CH2-:8|ring =CH-:1|>CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C21H32O2;No special notes for this compound.
-37.09;14.2948;-CH3:5|-CH2-:3|ring -CH2-:8|>CH-:2|two fused rings >CH-:4|ring >C=O:1|ring -CH<:2|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H46O2;No special notes for this compound.
-43.65;14.3222;-CH3:5|-CH2-:3|ring -CH2-:8|>CH-:2|two fused rings >CH-:4|ring -CH<:3|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H48O2;No special notes for this compound.
-76.93;14.2058;-CH3:5|-CH2-:3|ring -CH2-:7|>CH-:2|two fused rings >CH-:4|ring >C=O:1|ring -CH<:3|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H46O3;No special notes for this compound.
-83.49;14.2509;-CH3:5|-CH2-:3|ring -CH2-:7|>CH-:2|two fused rings >CH-:4|ring -CH<:4|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H48O3;No special notes for this compound.
-36.26;14.3894;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring >C=O:2|two fused rings >C<:2|Origin:1|0;0;C19H28O2;No special notes for this compound.
-524.32;8.53589;ring =CH-:5|ring -CH2-:1|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|ring -N<:2|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C21H27N7O14P2;No special notes for this compound.
-42.82;14.3625;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:1|ring >C=O:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C19H30O2;No special notes for this compound.
-529.59;8.71385;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-1;0;C21H26N7O14P2;No special notes for this compound.
-736.82;8.51575;ring =CH-:5|ring -CH2-:1|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|ring -N<:2|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C21H26N7O17P3H;No special notes for this compound.
-742.09;8.69413;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H25N7O17P3H;No special notes for this compound.
-19.26;13.6908;-CH3:5|-CH2-:3|ring -CH2-:7|ring =CH-:1|>CH-:2|two fused rings >C=:1|ring >C=O:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C27H44O2;No special notes for this compound.
-67.92;14.0553;-CH3:5|-CH2-:3|ring -CH2-:5|ring =CH-:2|>CH-:2|two fused rings >CH-:4|ring >C=O:1|ring -CH<:3|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C27H44O3;No special notes for this compound.
-112.89;0.781067;-CH2-:3|>C=O:1|-COO:1|-NH3:1|Origin:1|0;0;C5H9NO3;No special notes for this compound.
-118.18;2.73805;-CH2-:4|ring =CH-:1|ring =C<:3|-COO:2|-NH3:1|ring -NH-:1|Origin:1|heteroaromatic:1|-1;0;C10H13N2O4;No special notes for this compound.
-862.04;7.1164;-CH3:2|-CH2-:8|ring =CH-:2|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C25H35N7O19P3SH;No special notes for this compound.
-112.89;0.781067;-CH2-:3|>C=O:1|-COO:1|-NH3:1|Origin:1|0;0;C5H9NO3;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-408.63;1.48902;-CH3:1|-CH2-:2|>C=O:1|>CH-:1|-CO-OPO3-:1|-COO:1|amide:1|-NH-:1|Origin:1|-2;0;C7H10NO8P;No special notes for this compound.
-141.03;1.44786;-CH3:1|-CH2-:2|-CH=O:1|>C=O:1|>CH-:1|-COO:1|amide:1|-NH-:1|Origin:1|-1;0;C7H10NO4;No special notes for this compound.
-379.03;0.805239;-CH2-:2|>CH-:1|-CO-OPO3-:1|-COO:1|-NH3:1|Origin:1|-1;0;C5H9NO7P;No special notes for this compound.
-111.43;0.726298;-CH2-:2|-CH=O:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C5H9NO3;No special notes for this compound.
-70.47;0.558792;-CH3:1|-CH=O:1|>CH-:1|-OH:1|Origin:1|0;0;C3H6O2;No special notes for this compound.
-123.17;0.503933;-CH3:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-123.17;0.503933;-CH3:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-10.61;3.11034;aromatic ring =CH-:3|-CH2-:1|-CH=O:1|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|ring -NH-:1|-OH:1|Origin:1|heteroaromatic:1|0;0;C10H9NO2;No special notes for this compound.
-63.31;3.10096;aromatic ring =CH-:3|-CH2-:1|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|-COO:1|ring -NH-:1|-OH:1|Origin:1|heteroaromatic:1|-1;0;C10H8NO3;No special notes for this compound.
-61.39;1.45174;-CH3:1|-CH2-:3|-CH=O:1|>C=O:1|amide:1|-NH-:1|Origin:1|0;0;C6H11NO2;No special notes for this compound.
-114.09;1.43152;-CH3:1|-CH2-:3|>C=O:1|-COO:1|amide:1|-NH-:1|Origin:1|-1;0;C6H10NO3;No special notes for this compound.
28.87;3.12785;aromatic ring =CH-:4|-CH2-:1|-CH=O:1|ring =CH-:1|ring =C<:1|two fused rings >C=:2|ring -NH-:1|Origin:1|heteroaromatic:1|0;0;C10H9NO;No special notes for this compound.
-23.83;3.11852;aromatic ring =CH-:4|ring =CH-:1|-CH2-:1|two fused rings >C=:2|ring =C<:1|-COO:1|ring -NH-:1|Origin:1|heteroaromatic:1|-1;0;C10H8NO2;No special notes for this compound.
-33.41;0.620153;-CH2-:2|-CH=O:1|-NH3:1|Origin:1|1;0;C3H8NO;No special notes for this compound.
-86.11;0.571218;-CH2-:2|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
21.51;2.15554;=CH2:1|-CH3:1|ring =CH-:1|ring -CH2-:3|-CH=O:1|=C<:1|ring =C<:1|ring -CH<:1|Origin:1|OCCC:1|0;0;C10H14O;No special notes for this compound.
-31.19;2.14197;=CH2:1|-CH3:1|ring -CH2-:3|ring =CH-:1|=C<:1|ring -CH<:1|ring =C<:1|-COO:1|Origin:1|OCCC:1|-1;0;C10H13O2;No special notes for this compound.
-61.49;2.27334;-CH3:1|aromatic ring =CH-:3|-CH2-:1|-CH=O:1|aromatic ring =C<:3|-OH:1|-O-:1|Origin:1|0;0;C9H10O3;No special notes for this compound.
-114.19;2.26048;-CH3:1|aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|-COO:1|-OH:1|-O-:1|Origin:1|-1;0;C9H9O4;No special notes for this compound.
-36.66;1.74926;aromatic ring =CH-:4|-CH2-:1|-CH=O:1|aromatic ring =C<:2|-OH:1|Origin:1|0;0;C8H8O2;No special notes for this compound.
-89.36;1.73252;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|-COO:1|-OH:1|Origin:1|-1;0;C8H7O3;No special notes for this compound.
28.87;3.12785;aromatic ring =CH-:4|-CH2-:1|-CH=O:1|ring =CH-:1|ring =C<:1|two fused rings >C=:2|ring -NH-:1|Origin:1|heteroaromatic:1|0;0;C10H9NO;No special notes for this compound.
-23.83;3.11852;aromatic ring =CH-:4|ring =CH-:1|-CH2-:1|two fused rings >C=:2|ring =C<:1|-COO:1|ring -NH-:1|Origin:1|heteroaromatic:1|-1;0;C10H8NO2;No special notes for this compound.
-33.4;1;acetaldehyde:1|0;0;C2H4O;No special notes for this compound.
-212.38;4.20625;ring -CH<:3|two fused rings >CH-:2|ring -O-CO-:1|-OH:3|ring -O-:1|Origin:1|0;0;C6H8O6;No special notes for this compound.
-311.88;1.64663;>CH-:4|-COO:2|-OH:4|Origin:1|-2;0;C6H8O8;No special notes for this compound.
-33.41;0.620153;-CH2-:2|-CH=O:1|-NH3:1|Origin:1|1;0;C3H8NO;No special notes for this compound.
-10.61;3.11034;aromatic ring =CH-:3|-CH2-:1|-CH=O:1|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|ring -NH-:1|-OH:1|Origin:1|heteroaromatic:1|0;0;C10H9NO2;No special notes for this compound.
-63.31;3.10096;aromatic ring =CH-:3|-CH2-:1|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|-COO:1|ring -NH-:1|-OH:1|Origin:1|heteroaromatic:1|-1;0;C10H8NO3;No special notes for this compound.
-123.17;0.503933;-CH3:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
20.51;2.31838;-CH3:1|-CH2-:1|-CH=O:1|ring =CH-:2|ring =C<:1|ring =N-:1|ring -N<:1|Origin:1|heteroaromatic:1|0;0;C6H8N2O;No special notes for this compound.
-32.19;2.30577;-CH3:1|-CH2-:1|ring =CH-:2|ring =C<:1|-COO:1|ring =N-:1|ring -N<:1|Origin:1|heteroaromatic:1|-1;0;C6H7N2O2;No special notes for this compound.
2.82;1.59584;aromatic ring =CH-:5|-CH2-:1|-CH=O:1|aromatic ring =C<:1|Origin:1|0;0;C8H8O;No special notes for this compound.
-49.88;1.57746;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:1|-COO:1|Origin:1|-1;0;C8H7O2;No special notes for this compound.
-102.54;2.36876;-CH3:1|aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>C=O:1|-OH:2|-O-:1|Origin:1|OCCC:1|0;0;C9H10O4;No special notes for this compound.
-152.23;2.31584;-CH3:1|aromatic ring =CH-:3|aromatic ring =C<:3|>CH-:1|-COO:1|-OH:2|-O-:1|Origin:1|-1;0;C9H9O5;No special notes for this compound.
-76.14;2.15528;aromatic ring =CH-:3|-CH2-:1|-CH=O:1|aromatic ring =C<:3|-OH:2|Origin:1|0;0;C8H8O3;No special notes for this compound.
-128.84;2.14171;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|-COO:1|-OH:2|Origin:1|-1;0;C8H7O4;No special notes for this compound.
-212.38;4.20625;ring -CH<:3|two fused rings >CH-:2|ring -O-CO-:1|-OH:3|ring -O-:1|Origin:1|0;0;C6H8O6;No special notes for this compound.
-311.88;1.64663;>CH-:4|-COO:2|-OH:4|Origin:1|-2;0;C6H8O8;No special notes for this compound.
-13.75;2.30033;-CH3:5|-CH2-:9|-CH=O:1|>CH-:4|Origin:1|0;0;C19H38O;No special notes for this compound.
-66.45;2.28762;-CH3:5|-CH2-:9|>CH-:4|-COO:1|Origin:1|-1;0;C19H37O2;No special notes for this compound.
-70.28;0.449359;-CH=O:1|-CH2-:1|-OH:1|Origin:1|0;0;C2H4O2;No special notes for this compound.
-122.98;0.378977;-CH2-:1|-COO:1|-OH:1|Origin:1|-1;0;C2H3O3;No special notes for this compound.
-166.88;2.22873;aromatic ring =CH-:3|aromatic ring =C<:3|>CH-:1|-COO:1|-OH:3|Origin:1|-1;0;C8H7O5;No special notes for this compound.
-61.39;1.45174;-CH3:1|-CH2-:3|-CH=O:1|>C=O:1|amide:1|-NH-:1|Origin:1|0;0;C6H11NO2;No special notes for this compound.
-114.09;1.43152;-CH3:1|-CH2-:3|>C=O:1|-COO:1|amide:1|-NH-:1|Origin:1|-1;0;C6H10NO3;No special notes for this compound.
-149.47;0.882845;-CH2-:1|-CH=O:1|>CH-:2|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C5H9NO4;No special notes for this compound.
-202.17;0.905364;-CH2-:1|>CH-:2|-COO:2|-NH3:1|-OH:1|Origin:1|-1;0;C5H8NO5;No special notes for this compound.
-102.38;1.72265;ring -CH2-:2|ring -CH<:2|-COO:1|ring -NH-:1|-OH:1|Origin:1|-1;0;C5H8NO3;No special notes for this compound.
-99.11;1.65996;ring -CH2-:1|ring =CH-:1|ring -CH<:2|-COO:1|ring =N-:1|-OH:1|Origin:1|-1;0;C5H6NO3;No special notes for this compound.
-59.27;1.69239;ring -CH2-:2|ring =CH-:1|ring -CH<:1|-COO:1|ring =N-:1|Origin:1|-1;0;C5H6NO2;No special notes for this compound.
21.51;2.15554;=CH2:1|-CH3:1|ring =CH-:1|ring -CH2-:3|-CH=O:1|=C<:1|ring =C<:1|ring -CH<:1|Origin:1|OCCC:1|0;0;C10H14O;No special notes for this compound.
-31.19;2.14197;=CH2:1|-CH3:1|ring -CH2-:3|ring =CH-:1|=C<:1|ring -CH<:1|ring =C<:1|-COO:1|Origin:1|OCCC:1|-1;0;C10H13O2;No special notes for this compound.
8.24;2.22187;-CH2-:1|-CH=O:1|ring =CH-:2|ring =C<:1|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|0;0;C5H6N2O;No special notes for this compound.
-44.46;2.20871;-CH2-:1|ring =CH-:2|ring =C<:1|-COO:1|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|-1;0;C5H5N2O2;No special notes for this compound.
-70.28;0.449359;-CH=O:1|-CH2-:1|-OH:1|Origin:1|0;0;C2H4O2;No special notes for this compound.
-122.98;0.378977;-CH2-:1|-COO:1|-OH:1|Origin:1|-1;0;C2H3O3;No special notes for this compound.
-162.96;0.566107;-CH2-:2|-COO:2|Origin:1|-2;0;C4H4O4;No special notes for this compound.
-112.07;0.545919;-CH3:1|-CH=O:1|>CH-:1|-COO:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-70.47;0.558792;-CH3:1|-CH=O:1|>CH-:1|-OH:1|Origin:1|0;0;C3H6O2;No special notes for this compound.
-123.17;0.503933;-CH3:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
8.24;2.22187;-CH2-:1|-CH=O:1|ring =CH-:2|ring =C<:1|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|0;0;C5H6N2O;No special notes for this compound.
-44.46;2.20871;-CH2-:1|ring =CH-:2|ring =C<:1|-COO:1|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|-1;0;C5H5N2O2;No special notes for this compound.
-31.79;0.734007;-CH2-:3|-CH=O:1|-NH3:1|Origin:1|1;0;C4H10NO;No special notes for this compound.
-84.49;0.693157;-CH2-:3|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
21.67;3.93265;-CH3:3|-CH2-:1|-CH=O:1|>N<:1|Origin:1|1;0;C5H12NO;No special notes for this compound.
-31.03;3.92523;-CH3:3|-CH2-:1|-COO:1|>N<:1|Origin:1|0;0;C5H11NO2;No special notes for this compound.
24.91;3.96389;-CH3:3|-CH2-:3|-CH=O:1|>N<:1|Origin:1|1;0;C7H16NO;No special notes for this compound.
-27.79;3.95653;-CH3:3|-CH2-:3|-COO:1|>N<:1|Origin:1|0;0;C7H15NO2;No special notes for this compound.
-429.92;1.48757;-OH:4|-CH2-:2|>CH-:3|>C=O:1|-OPO3:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-320.66;0.646196;-CH2-:2|>C=O:1|-OH:1|-OPO3:1|Origin:1|-1;0;C3H5O6PH;No special notes for this compound.
-106.7;0.697188;-CH=O:1|-CH2-:1|>CH-:1|-OH:2|Origin:1|0;0;C3H6O3;No special notes for this compound.
-644.17;2.59596;-CH2-:2|ring >C<:1|ring -CH<:3|-OH:3|-OPO3:2|ring -O-:1|Origin:1|-2;0;C6H10O12P2H2;No special notes for this compound.
-319.2;0.629828;-CH=O:1|-CH2-:1|>CH-:1|-OH:1|-OPO3:1|Origin:1|-1;0;C3H5O6PH;No special notes for this compound.
-431.67;2.62301;-CH2-:2|ring -CH<:3|ring >C<:1|-OH:4|-OPO3:1|ring -O-:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-393.45;2.37782;ring -O-:1|ring -CH2-:1|ring -CH<:2|ring >C<:1|-OH:3|-CH2-:1|-OPO3:1|Origin:1|-1;0;C5H9O8PH;No special notes for this compound.
-219.96;3.00077;ring -CH<:6|-OH:6|Origin:1|0;0;C6H12O6;No special notes for this compound.
-261.5;2.99756;ring -CH<:5|-COO:1|-OH:4|ring -O-:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-812.48;6.85015;-CH3:4|-CH2-:7|=CH-:2|=C<:2|>CH-:1|ring -CH<:10|-COO:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|-O-:1|amide:2|-NH-:2|Origin:1|-4;0;C28H46N2O19P2;No special notes for this compound.
-673.08;7.40161;-CH2-:2|ring =CH-:1|ring -CH<:9|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:6|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C16H23N5O16P2;No special notes for this compound.
-762.55;6.2395;ring =CH-:2|-CH2-:2|ring -CH<:9|ring >C=O:2|-OH:6|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-34.21;4.37174;-CH3:1|-CH2-:9|=CH-:8|>CH-:1|-COO:1|-OH:1|-O-:1|Origin:1|CCCC:1|-1;0;C20H31O4;No special notes for this compound.
-34.21;4.37174;-CH3:1|-CH2-:9|=CH-:8|>CH-:1|-COO:1|-OH:1|-O-:1|Origin:1|CCCC:1|-1;0;C20H31O4;No special notes for this compound.
-34.21;4.37174;-CH3:1|-CH2-:9|=CH-:8|>CH-:1|-COO:1|-OH:1|-O-:1|Origin:1|CCCC:1|-1;0;C20H31O4;No special notes for this compound.
-34.21;4.37174;-CH3:1|-CH2-:9|=CH-:8|>CH-:1|-COO:1|-OH:1|-O-:1|Origin:1|CCCC:1|-1;0;C20H31O4;No special notes for this compound.
6.45;5.79715;-CH3:1|-CH2-:8|=CH-:8|ring -CH<:2|-COO:1|ring -O-:1|Origin:1|CCCC:2|threemember:1|-1;0;C20H29O3;No special notes for this compound.
-108.16;0.712009;-CH2-:2|>C=O:1|-OH:2|Origin:1|0;0;C3H6O3;No special notes for this compound.
-822.18;16.1759;-CH3:6|-CH2-:9|ring -CH2-:8|ring =CH-:2|>CH-:3|two fused rings >CH-:4|ring -CH<:7|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C48H76N7O19P3SH;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
-801.93;16.1788;-CH3:6|-CH2-:8|=CH-:1|ring -CH2-:8|ring =CH-:2|>CH-:2|=C<:1|two fused rings >CH-:4|ring -CH<:7|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C48H74N7O19P3SH;No special notes for this compound.
-822.18;16.1759;-CH3:6|-CH2-:9|ring -CH2-:8|ring =CH-:2|>CH-:3|two fused rings >CH-:4|ring -CH<:7|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C48H76N7O19P3SH;No special notes for this compound.
-862.02;16.1669;-CH3:6|-CH2-:9|ring -CH2-:7|ring =CH-:2|>CH-:3|two fused rings >CH-:4|ring -CH<:8|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C48H76N7O20P3SH;No special notes for this compound.
-862.02;16.1669;-CH3:6|-CH2-:9|ring -CH2-:7|ring =CH-:2|>CH-:3|two fused rings >CH-:4|ring -CH<:8|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C48H76N7O20P3SH;No special notes for this compound.
-862.02;16.1669;-CH3:6|-CH2-:9|ring -CH2-:7|ring =CH-:2|>CH-:3|two fused rings >CH-:4|ring -CH<:8|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C48H76N7O20P3SH;No special notes for this compound.
-66.63;7.35556;-CH3:1|-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S<:1|Origin:1|heteroaromatic:2|1;0;C15H23N6O5S;No special notes for this compound.
13.01;7.36052;-CH3:1|-CH2-:4|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH3:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S<:1|Origin:1|heteroaromatic:2|2;0;C14H24N6O3S;No special notes for this compound.
-1803.08;33.2631;-CH2-:11|ring -CH<:55|-OH:35|-O-:10|ring -O-:11|Origin:1|0;0;C66H112O56;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-535.24;9.05014;-CH2-:3|ring -CH<:15|-OH:11|-O-:2|ring -O-:3|Origin:1|0;0;C18H32O16;No special notes for this compound.
-113.974;1.92687;-CH2-:2|>CH-:1|-COO:1|>C=O:1|-NH3:1|-SH:1|amide:1|-NH-:1|Origin:1|0;0;C5H10N2O3S;No special notes for this compound.
-83.394;1.39478;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-SH:1|Origin:1|0;0;C3H7NO2S;No special notes for this compound.
-87.73;0.483511;-CH2-:1|-COO:1|-NH3:1|Origin:1|0;0;C2H5NO2;No special notes for this compound.
-113.974;1.92687;-CH2-:2|>CH-:1|-COO:1|>C=O:1|-NH3:1|-SH:1|amide:1|-NH-:1|Origin:1|0;0;C5H10N2O3S;No special notes for this compound.
-83.394;1.39478;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-SH:1|Origin:1|0;0;C3H7NO2S;No special notes for this compound.
-87.73;0.483511;-CH2-:1|-COO:1|-NH3:1|Origin:1|0;0;C2H5NO2;No special notes for this compound.
-6.02;1.05263;-CH2-:4|-NH3:2|Origin:1|2;0;C4H14N2;No special notes for this compound.
-7.64;0.94455;-CH2-:3|-NH3:2|Origin:1|2;0;C3H12N2;No special notes for this compound.
2.53;1.98357;-CH3:1|-CH2-:4|-NH3:1|-NH2-:1|Origin:1|2;0;C5H16N2;No special notes for this compound.
27.85;2.09609;-CH3:1|ring -CH2-:3|ring =CH-:1|dbl sgl ring =N<:1|Origin:1|1;0;C5H10N;No special notes for this compound.
34.01;2.25284;-CH2-:2|ring =CH-:2|ring =C<:1|-NH3:1|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|1;0;C5H10N3;No special notes for this compound.
-36.68;0.601351;-CH3:1|-CH2-:1|>C=O:1|-NH3:1|Origin:1|1;0;C3H8NO;No special notes for this compound.
39.69;2.37074;-CH3:1|-CH2-:2|ring =CH-:2|ring =C<:1|-NH3:1|ring -NH-:1|dbl sgl ring =N<:1|Origin:1|heteroaromatic:1|2;0;C6H13N3;No special notes for this compound.
-50.37;2.18719;aromatic ring =CH-:3|-CH2-:2|aromatic ring =C<:3|-NH3:1|-OH:2|Origin:1|1;0;C8H12NO2;No special notes for this compound.
-59.5;3.342;-CH3:1|ring =CH-:1|-CH2-:1|-CH=O:1|ring =C<:4|ring =N-:1|-OH:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C8H9NO3;No special notes for this compound.
-112.2;3.33327;-CH3:1|ring =CH-:1|-CH2-:1|ring =C<:4|-COO:1|ring =N-:1|-OH:2|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C8H8NO4;No special notes for this compound.
78.85;5.4578;ring =CH-:2|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -NH-:1|Origin:1|heteroaromatic:2|0;0;C5H5N5;No special notes for this compound.
-814.62;2.64373;-CH2-:1|ring -CH<:4|-OH:2|-OPO3:2|-OPO2-:1|ring -O-:1|Origin:1|-3;0;C5H8O14P3H2;No special notes for this compound.
-48.7;1;urea:1|0;0;CH4N2O;No special notes for this compound.
-73.77;3.12567;-CH2-:3|>CH-:1|-COO:1|=C<:1|-NH3:1|=NH2:1|-NH2:1|-NH-:1|Origin:1|1;0;C6H15N4O2;No special notes for this compound.
-73.77;3.12567;-CH2-:3|>CH-:1|-COO:1|=C<:1|-NH3:1|=NH2:1|-NH2:1|-NH-:1|Origin:1|1;0;C6H15N4O2;No special notes for this compound.
-85.66;1.0174;-CH2-:3|>CH-:1|-COO:1|-NH3:2|Origin:1|1;0;C5H13N2O2;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-177.97;1;sulfate:1|-2;0;O4S;No special notes for this compound.
-36.08;2.64158;-CH3:1|-CH2-:13|=CH-:2|>CH-:2|-NH3:1|-OH:2|Origin:1|1;0;C18H38NO2;No special notes for this compound.
-194.57;6.59755;-CH2-:4|>CH-:2|-COO:3|=C<:1|-NH3:1|-NH2:1|-NH-:1|=N-:1|Origin:1|-2;0;C10H16N4O6;No special notes for this compound.
-48.66;3.20403;-CH3:1|aromatic ring =CH-:3|-CH2-:1|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|-COO:1|ring -NH-:1|-O-:1|Origin:1|heteroaromatic:1|-1;0;C11H10NO3;No special notes for this compound.
0.21;3.48232;-CH3:2|aromatic ring =CH-:3|-CH2-:2|ring =CH-:1|>C=O:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|ring -NH-:1|-O-:1|amide:1|-NH-:1|Origin:1|heteroaromatic:1|0;0;C13H16N2O2;No special notes for this compound.
-121.69;1.21334;-CH2-:2|>CH-:1|>C=O:1|-COO:1|-NH3:1|amide:1|-NH2:1|Origin:1|0;0;C5H10N2O3;No special notes for this compound.
-123.31;1.1746;-CH2-:1|>CH-:1|>C=O:1|-COO:1|-NH3:1|amide:1|-NH2:1|Origin:1|0;0;C4H8N2O3;No special notes for this compound.
-195.35;1.4297;-CH3:1|-CH2-:1|>C=O:1|>CH-:1|-COO:2|amide:1|-NH-:1|Origin:1|-2;0;C6H7NO5;No special notes for this compound.
-123.31;1.1746;-CH2-:1|>CH-:1|>C=O:1|-COO:1|-NH3:1|amide:1|-NH2:1|Origin:1|0;0;C4H8N2O3;No special notes for this compound.
-165.75;0.689399;-CH2-:1|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C4H6NO4;No special notes for this compound.
-18.97;1;NH4:1|1;0;H4N;No special notes for this compound.
-123.87;2.03482;-CH2-:3|>CH-:1|-COO:1|>C=O:1|-NH3:1|amide:2|-NH2:1|-NH-:1|Origin:1|0;0;C6H13N3O3;No special notes for this compound.
-132.58;6.16807;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|-CH=O:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|ring -NH-:2|ring =N-:2|-OH:1|amide:2|-NH-:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H21N7O7;No special notes for this compound.
-372.85;4.03262;-CH2-:1|ring =CH-:1|-CH=O:1|ring -CH<:4|ring =C<:2|>C=O:1|ring =N-:1|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:2|-NH2:1|-NH-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C10H13N4O9PH;No special notes for this compound.
-101.78;5.87099;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|-NH-:2|ring -NH-:2|ring =N-:2|-OH:1|amide:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C19H21N7O6;No special notes for this compound.
NONE;NONE;K:1|1;0;K;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: K:1|
NONE;NONE;Nap:1|1;0;Na;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Nap:1|
NONE;NONE;K:1|1;0;K;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: K:1|
NONE;NONE;Nap:1|1;0;Na;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Nap:1|
NONE;NONE;Ca:1|2;0;Ca;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Ca:1|
NONE;NONE;Ca:1|2;0;Ca;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Ca:1|
-840.36;7.17662;-CH3:3|-CH2-:7|=CH-:1|ring =CH-:2|=C<:1|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-4;0;C27H37N7O19P3SH;No special notes for this compound.
-900.07;7.22938;-CH3:3|-CH2-:8|ring =CH-:2|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C27H39N7O20P3SH;No special notes for this compound.
-805.77;6.17977;ring =CH-:2|-CH2-:1|ring -CH<:9|ring >C=O:2|-COO:1|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C15H19N2O18P2;No special notes for this compound.
-212.63;3.26946;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:4|ring -O-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
-865.07;16.12;-CH3:5|-CH2-:8|ring -CH2-:7|ring =CH-:2|>CH-:2|two fused rings >CH-:4|ring -CH<:8|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H70N7O20P3SH;No special notes for this compound.
-196.57;14.2748;-CH3:3|-CH2-:3|ring -CH2-:7|>CH-:1|two fused rings >CH-:4|ring -CH<:4|>C=O:1|-COO:1|two fused rings >C<:2|-OH:3|amide:1|-NH-:1|Origin:1|-1;0;C26H42NO6;No special notes for this compound.
-126.763;1.56581;-CH2-:2|-NH3:1|-SO3:1|Origin:1|0;0;C2H7NO3S;No special notes for this compound.
-235.603;14.3566;-CH3:3|-CH2-:4|ring -CH2-:7|>CH-:1|two fused rings >CH-:4|ring -CH<:4|>C=O:1|two fused rings >C<:2|-OH:3|-SO3:1|amide:1|-NH-:1|Origin:1|-1;0;C26H44NO7S;No special notes for this compound.
-825.23;16.129;-CH3:5|-CH2-:8|ring -CH2-:8|ring =CH-:2|>CH-:2|two fused rings >CH-:4|ring -CH<:7|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H70N7O19P3SH;No special notes for this compound.
-156.73;14.346;-CH3:3|-CH2-:3|ring -CH2-:8|>CH-:1|two fused rings >CH-:4|ring -CH<:3|>C=O:1|-COO:1|two fused rings >C<:2|-OH:2|amide:1|-NH-:1|Origin:1|-1;0;C26H42NO5;No special notes for this compound.
-825.23;16.129;-CH3:5|-CH2-:8|ring -CH2-:8|ring =CH-:2|>CH-:2|two fused rings >CH-:4|ring -CH<:7|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H70N7O19P3SH;No special notes for this compound.
-156.73;14.346;-CH3:3|-CH2-:3|ring -CH2-:8|>CH-:1|two fused rings >CH-:4|ring -CH<:3|>C=O:1|-COO:1|two fused rings >C<:2|-OH:2|amide:1|-NH-:1|Origin:1|-1;0;C26H42NO5;No special notes for this compound.
-195.763;14.4274;-CH3:3|-CH2-:4|ring -CH2-:8|>CH-:1|two fused rings >CH-:4|ring -CH<:3|>C=O:1|two fused rings >C<:2|-OH:2|-SO3:1|amide:1|-NH-:1|Origin:1|-1;0;C26H44NO6S;No special notes for this compound.
-65.83;3.9569;-CH3:3|-CH2-:2|>CH-:1|-COO:1|>N<:1|-OH:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-162.96;0.566107;-CH2-:2|-COO:2|Origin:1|-2;0;C4H4O4;No special notes for this compound.
-84.87;0.893545;-CH3:2|-CH2-:1|>CH-:2|-COO:1|-NH3:1|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-109.64;0.79209;-CH3:2|-CH2-:1|>CH-:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C6H9O3;No special notes for this compound.
-84.87;0.893545;-CH3:2|-CH2-:1|>CH-:2|-COO:1|-NH3:1|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-109.64;0.79209;-CH3:2|-CH2-:1|>CH-:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C6H9O3;No special notes for this compound.
-86.49;0.876121;-CH3:2|>CH-:2|-COO:1|-NH3:1|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-111.26;0.772381;-CH3:2|>CH-:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C5H7O3;No special notes for this compound.
-84.87;0.893545;-CH3:2|-CH2-:1|>CH-:2|-COO:1|-NH3:1|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-109.64;0.79209;-CH3:2|-CH2-:1|>CH-:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C6H9O3;No special notes for this compound.
-84.87;0.893545;-CH3:2|-CH2-:1|>CH-:2|-COO:1|-NH3:1|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-109.64;0.79209;-CH3:2|-CH2-:1|>CH-:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C6H9O3;No special notes for this compound.
-86.49;0.876121;-CH3:2|>CH-:2|-COO:1|-NH3:1|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-111.26;0.772381;-CH3:2|>CH-:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C5H7O3;No special notes for this compound.
241.2;12.4022;-CH3:10|=CH-:14|ring -CH2-:6|=C<:4|ring =C<:4|ring >C<:2|Origin:1|CCCC:10|Hydrocarbon:1|0;0;C40H56;No special notes for this compound.
78.83;5.35515;-CH3:5|=CH-:6|ring -CH2-:3|-CH=O:1|=C<:2|ring =C<:2|ring >C<:1|Origin:1|OCCC:1|CCCC:4|0;0;C20H28O;No special notes for this compound.
-121.55;0.533651;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C4H7O3;No special notes for this compound.
-113.53;0.507192;-CH3:1|-CH2-:1|>C=O:1|-COO:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-73.28;2.39704;-CH3:2|-CH2-:1|-COO:1|-NH<:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-75.91;1.63029;-CH3:1|-CH2-:2|>CH-:1|-COO:1|-NH3:1|-S-:1|Origin:1|0;0;C5H11NO2S;No special notes for this compound.
NONE;NONE;=CH2:2|-CH3:4|=CH-:4|-CH2-:4|unlabeled atoms:4|ring =C<:13|ring >C=:2|-COO:2|ring >C=O:1|ring -NH-:3|ring =N-:1|-OH:1|Origin:1|OCCC:1|OCNC:1|CCCN:2|CCCC:5|heteroaromatic:2|-1;0;C33H35N4O6;Formation energy not estimated due to the presence of 4 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:5|unlabeled atoms:8|ring =C<:16|-COO:2|ring -NH-:4|-OH:2|Origin:1|CCCC:2|heteroaromatic:4|0;0;C33H40N4O6;Formation energy not estimated due to the presence of 8 atoms that could not be assigned to any of the existing set of structural groups. 
-584.4;0.760428;-CH2-:1|>CH-:1|-COO:1|-OPO3:2|Origin:1|-3;0;C3H3O10P2H2;No special notes for this compound.
-371.9;0.581707;-CH2-:1|>CH-:1|-COO:1|-OH:1|-OPO3:1|Origin:1|-2;0;C3H4O7PH;No special notes for this compound.
-470.35;6.07597;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:2|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H11N5O10P2H2;No special notes for this compound.
-580.35;6.21469;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|-SO4:1|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H11N5O13P2SH;No special notes for this compound.
-367.85;6.22188;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO2-:1|-SO4:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O10PS;No special notes for this compound.
-135.91;4.98233;-CH2-:8|ring -CH2-:1|>CH-:1|two fused rings >CH-:2|ring -CH<:1|>C=O:1|-COO:1|ring >C=O:1|-NH3:1|ring -S-:1|amide:3|-NH-:1|ring -NH-:2|Origin:1|0;0;C16H28N4O4S;No special notes for this compound.
-109.02;4.41402;-CH2-:4|ring -CH2-:1|two fused rings >CH-:2|ring -CH<:1|-COO:1|ring >C=O:1|ring -S-:1|amide:2|ring -NH-:2|Origin:1|-1;0;C10H15N2O3S;No special notes for this compound.
-84.04;1.11846;-CH2-:4|>CH-:1|-COO:1|-NH3:2|Origin:1|1;0;C6H15N2O2;No special notes for this compound.
-135.91;4.98233;-CH2-:8|ring -CH2-:1|>CH-:1|two fused rings >CH-:2|ring -CH<:1|>C=O:1|-COO:1|ring >C=O:1|-NH3:1|ring -S-:1|amide:3|-NH-:1|ring -NH-:2|Origin:1|0;0;C16H28N4O4S;No special notes for this compound.
-109.02;4.41402;-CH2-:4|ring -CH2-:1|two fused rings >CH-:2|ring -CH<:1|-COO:1|ring >C=O:1|ring -S-:1|amide:2|ring -NH-:2|Origin:1|-1;0;C10H15N2O3S;No special notes for this compound.
-84.04;1.11846;-CH2-:4|>CH-:1|-COO:1|-NH3:2|Origin:1|1;0;C6H15N2O2;No special notes for this compound.
-135.91;4.98233;-CH2-:8|ring -CH2-:1|>CH-:1|two fused rings >CH-:2|ring -CH<:1|>C=O:1|-COO:1|ring >C=O:1|-NH3:1|ring -S-:1|amide:3|-NH-:1|ring -NH-:2|Origin:1|0;0;C16H28N4O4S;No special notes for this compound.
-109.02;4.41402;-CH2-:4|ring -CH2-:1|two fused rings >CH-:2|ring -CH<:1|-COO:1|ring >C=O:1|ring -S-:1|amide:2|ring -NH-:2|Origin:1|-1;0;C10H15N2O3S;No special notes for this compound.
-84.04;1.11846;-CH2-:4|>CH-:1|-COO:1|-NH3:2|Origin:1|1;0;C6H15N2O2;No special notes for this compound.
-135.91;4.98233;-CH2-:8|ring -CH2-:1|>CH-:1|two fused rings >CH-:2|ring -CH<:1|>C=O:1|-COO:1|ring >C=O:1|-NH3:1|ring -S-:1|amide:3|-NH-:1|ring -NH-:2|Origin:1|0;0;C16H28N4O4S;No special notes for this compound.
-109.02;4.41402;-CH2-:4|ring -CH2-:1|two fused rings >CH-:2|ring -CH<:1|-COO:1|ring >C=O:1|ring -S-:1|amide:2|ring -NH-:2|Origin:1|-1;0;C10H15N2O3S;No special notes for this compound.
-83.51;0.469201;-CH3:1|-CH2-:2|-COO:1|Origin:1|-1;0;C4H7O2;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-310.26;1.07291;-CO-OPO3-:1|amide:1|-NH2:1|Origin:1|-1;0;CH3NO5P;No special notes for this compound.
-203.96;1.97181;-CH2-:1|>CH-:1|-COO:2|>C=O:1|amide:2|-NH2:1|-NH-:1|Origin:1|-2;0;C5H6N2O5;No special notes for this compound.
-151.52;2.88274;ring -CH2-:1|ring -CH<:1|ring >C=O:2|-COO:1|amide:2|ring -NH-:2|Origin:1|-1;0;C5H5N2O4;No special notes for this compound.
-585.97;7.59458;-CH2-:2|ring =CH-:2|ring -CH<:8|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-2;0;C15H21N5O14P2;No special notes for this compound.
-585.97;7.59458;-CH2-:2|ring =CH-:2|ring -CH<:8|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-2;0;C15H21N5O14P2;No special notes for this compound.
-529.59;8.71385;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-1;0;C21H26N7O14P2;No special notes for this compound.
5.55;3.01158;ring =CH-:4|ring =C<:1|>C=O:1|ring =N-:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C6H6N2O;No special notes for this compound.
-742.09;8.69413;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H25N7O17P3H;No special notes for this compound.
-798.47;7.56355;-CH2-:2|ring =CH-:2|ring -CH<:8|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-3;0;C15H20N5O17P3H;No special notes for this compound.
-521.58;5.49244;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H11N4O11P2H;No special notes for this compound.
-313.58;5.48702;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N4O8PH;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-516.3;5.48627;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O11P2H;No special notes for this compound.
-308.3;5.48084;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8PH;No special notes for this compound.
-605.77;3.77447;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O12P2H;No special notes for this compound.
-397.77;3.76658;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O9PH;No special notes for this compound.
-813.77;3.79806;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C9H11N2O15P3H;No special notes for this compound.
-724.3;5.50253;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O14P3H;No special notes for this compound.
-43.44;1;ethanol:1|0;0;C2H6O;No special notes for this compound.
-33.4;1;acetaldehyde:1|0;0;C2H4O;No special notes for this compound.
-128.8;2.60875;-CH3:1|-CH2-:10|=CH-:2|ring -CH2-:1|>C=O:1|ring -CH<:3|ring >C=O:1|-COO:1|-OH:1|Origin:1|OCCC:1|-1;0;C20H31O5;No special notes for this compound.
-119.47;3.11666;-CH3:1|-CH2-:8|=CH-:4|ring -CH2-:1|>CH-:1|ring -CH<:4|-COO:1|-OH:3|Origin:1|-1;0;C20H33O5;No special notes for this compound.
-124.15;0.625239;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-154.91;1.91161;-CH2-:3|>CH-:2|-COO:2|-NH3:2|-S-:1|Origin:1|0;0;C7H14N2O4S;No special notes for this compound.
NONE;NONE;-CH2-:3|>CH-:2|-COO:2|-NH3:2|unlabeled atoms:1|Origin:1|0;0;C7H14N2O4Se;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
-116.42;2.3328;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|>C=O:1|-COO:1|-NH3:1|-NH2:1|-OH:1|Origin:1|OCCC:1|0;0;C10H12N2O4;No special notes for this compound.
-141.19;2.39111;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>C=O:2|-COO:1|-NH2:1|-OH:1|Origin:1|OCCO:1|OCCC:1|-1;0;C10H8NO5;No special notes for this compound.
-132.88;3.85903;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:3|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O5;No special notes for this compound.
-185.27;3.79519;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:3|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C9H12N2O6;No special notes for this compound.
NONE;NONE;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-Oneg:1|>S=O:1|Origin:1|-1;0;C3H6NO4S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
-761.38;3.86184;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-3;0;C9H12N3O14P3H;No special notes for this compound.
-761.38;3.86184;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-3;0;C9H12N3O14P3H;No special notes for this compound.
-536.39;3.97515;ring =CH-:2|-CH2-:3|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH3:1|-NH2:1|ring =N-:1|-OH:2|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C11H19N4O11P2;No special notes for this compound.
-479.69;5.56556;-CH3:3|ring =CH-:2|-CH2-:3|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|>N<:1|-OH:2|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C14H25N4O11P2;No special notes for this compound.
NONE;NONE;-CH3:2|aromatic ring =CH-:5|ring -CH2-:3|aromatic ring =C<:1|two fused rings >CH-:2|ring -CH<:2|-O-CO-:2|T24RWNRWW:1|Origin:1|OCCC:1|0;0;C17H21NO4;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: T24RWNRWW:1|
-53.05;1.6395;aromatic ring =CH-:5|aromatic ring =C<:1|-COO:1|Origin:1|OCCC:1|-1;0;C7H5O2;No special notes for this compound.
-425.13;3.21651;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:3|-OPO3:1|ring -O-:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9PH;No special notes for this compound.
-395.53;2.96263;-CH2-:1|ring -CH<:5|-NH3:1|-OH:3|-OPO3:1|ring -O-:1|Origin:1|0;0;C6H13NO8PH;No special notes for this compound.
15.57;13.8032;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H46O;No special notes for this compound.
-23.89;13.8128;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:1|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|>C<:1|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H46O2;No special notes for this compound.
-785.83;7.06881;-CH3:3|-CH2-:6|ring =CH-:2|>C=O:3|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C23H34N7O17P3SH;No special notes for this compound.
12.19;3.9388;-CH3:3|-CH2-:2|>N<:1|-OH:1|Origin:1|1;0;C5H14NO;No special notes for this compound.
-25.26;4.06149;-CH3:4|-CH2-:2|-O-CO-:1|>N<:1|Origin:1|1;0;C7H16NO2;No special notes for this compound.
-751.994;6.90415;-CH3:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-3;0;C21H32N7O16P3SH;No special notes for this compound.
12.19;3.9388;-CH3:3|-CH2-:2|>N<:1|-OH:1|Origin:1|1;0;C5H14NO;No special notes for this compound.
-25.26;4.06149;-CH3:4|-CH2-:2|-O-CO-:1|>N<:1|Origin:1|1;0;C7H16NO2;No special notes for this compound.
12.19;3.9388;-CH3:3|-CH2-:2|>N<:1|-OH:1|Origin:1|1;0;C5H14NO;No special notes for this compound.
21.67;3.93265;-CH3:3|-CH2-:1|-CH=O:1|>N<:1|Origin:1|1;0;C5H12NO;No special notes for this compound.
-518.29;9.68438;-CH3:3|-CH2-:3|>C=O:3|ring -CH<:15|-OH:8|-O-:2|ring -O-:3|amide:3|-NH-:3|Origin:1|0;0;C24H41N3O16;No special notes for this compound.
-212.63;3.26946;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:4|ring -O-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-44.51;0.583532;-CH2-:2|-NH3:1|-OH:1|Origin:1|1;0;C2H8NO;No special notes for this compound.
-257.01;0.614922;-CH2-:2|-NH3:1|-OPO3:1|Origin:1|0;0;C2H7NO4PH;No special notes for this compound.
-200.31;3.94357;-CH3:3|-CH2-:2|>N<:1|-OPO3:1|Origin:1|0;0;C5H13NO4PH;No special notes for this compound.
-580.35;6.21469;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|-SO4:1|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H11N5O13P2SH;No special notes for this compound.
-470.35;6.07597;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:2|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H11N5O10P2H2;No special notes for this compound.
-65.59;3.6689;-CH3:1|-CH2-:1|-COO:1|=C<:1|=NH2:1|-NH2:1|-N<:1|Origin:1|0;0;C4H9N3O2;No special notes for this compound.
-262.13;3.85459;-CH3:1|-CH2-:1|-COO:1|=C<:1|=NH2:1|-NH-:1|-N<:1|-OPO2:1|Origin:1|-2;0;C4H8N3O5P;No special notes for this compound.
-65.59;3.6689;-CH3:1|-CH2-:1|-COO:1|=C<:1|=NH2:1|-NH2:1|-N<:1|Origin:1|0;0;C4H9N3O2;No special notes for this compound.
-262.13;3.85459;-CH3:1|-CH2-:1|-COO:1|=C<:1|=NH2:1|-NH-:1|-N<:1|-OPO2:1|Origin:1|-2;0;C4H8N3O5P;No special notes for this compound.
-254.99;4.1153;-CH3:3|-CH2-:4|>CH-:1|>N<:1|-OH:2|-OPO3-:1|Origin:1|0;0;C8H20NO6P;No special notes for this compound.
-326.4;3.10618;-CH3:1|ring -CH2-:1|-CH2-:1|>C=O:1|ring -CH<:3|>CH-:2|-COO:1|ring >C<:1|-OH:5|ring -O-:1|amide:1|-NH-:1|Origin:1|-1;0;C11H18NO9;No special notes for this compound.
-610.28;6.1199;-CH3:1|ring =CH-:2|ring -CH2-:1|-CH2-:2|>C=O:1|ring -CH<:7|>CH-:2|ring =C<:1|-COO:1|ring >C=O:1|ring >C<:1|-NH2:1|ring =N-:1|-OH:6|-OPO3-:1|ring -O-:2|amide:2|-NH-:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C20H29N4O16P;No special notes for this compound.
-326.4;3.10618;-CH3:1|ring -CH2-:1|-CH2-:1|>C=O:1|ring -CH<:3|>CH-:2|-COO:1|ring >C<:1|-OH:5|ring -O-:1|amide:1|-NH-:1|Origin:1|-1;0;C11H18NO9;No special notes for this compound.
-761.38;3.86184;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-3;0;C9H12N3O14P3H;No special notes for this compound.
-610.28;6.1199;-CH3:1|ring =CH-:2|ring -CH2-:1|-CH2-:2|>C=O:1|ring -CH<:7|>CH-:2|ring =C<:1|-COO:1|ring >C=O:1|ring >C<:1|-NH2:1|ring =N-:1|-OH:6|-OPO3-:1|ring -O-:2|amide:2|-NH-:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C20H29N4O16P;No special notes for this compound.
-480.93;1;pyrophosphate:1|-2;0;H2O7P2;No special notes for this compound.
-74.59;2.65467;-CH2-:3|ring =CH-:2|ring =C<:1|>CH-:1|>C=O:1|-COO:1|-NH3:1|ring -NH-:1|ring =N-:1|amide:1|-NH-:1|Origin:1|heteroaromatic:1|0;0;C9H14N4O3;No special notes for this compound.
-45.63;2.264;-CH2-:1|ring =CH-:2|ring =C<:1|>CH-:1|-COO:1|-NH3:1|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|0;0;C6H9N3O2;No special notes for this compound.
-539.494;6.91981;-CH3:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3-:1|-OPO2-:1|ring -O-:1|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-2;0;C21H33N7O13P2S;No special notes for this compound.
-35.72;2.30362;-CH3:1|aromatic ring =CH-:3|-CH2-:2|aromatic ring =C<:3|-NH3:1|-OH:1|-O-:1|Origin:1|1;0;C9H14NO2;No special notes for this compound.
-79.86;2.8699;-CH3:1|aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-NH2-:1|-OH:3|Origin:1|1;0;C9H14NO3;No special notes for this compound.
-65.21;2.95419;-CH3:2|aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-NH2-:1|-OH:2|-O-:1|Origin:1|1;0;C10H16NO3;No special notes for this compound.
-88.41;2.25886;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-NH3:1|-OH:3|Origin:1|1;0;C8H12NO3;No special notes for this compound.
-73.76;2.34485;-CH3:1|aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-NH3:1|-OH:2|-O-:1|Origin:1|1;0;C9H14NO3;No special notes for this compound.
-92.53;1.78919;aromatic ring =CH-:4|aromatic ring =C<:2|-COO:1|-OH:1|Origin:1|OCCC:1|-1;0;C7H5O3;No special notes for this compound.
185.12;10.344;-CH3:11|-CH2-:19|=CH-:10|aromatic ring =CH-:3|=C<:10|aromatic ring =C<:3|-COO:1|-OH:1|Origin:1|OCCC:1|-1;0;C57H85O3;No special notes for this compound.
184.03;10.9018;-CH3:13|-CH2-:19|=CH-:10|=C<:10|ring =C<:4|ring >C=O:2|-OH:1|-O-:1|Origin:1|OCCC:4|0;0;C58H88O4;No special notes for this compound.
-66.63;7.35556;-CH3:1|-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S<:1|Origin:1|heteroaromatic:2|1;0;C15H23N6O5S;No special notes for this compound.
-76.11;6.2799;-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S-:1|Origin:1|heteroaromatic:2|0;0;C14H20N6O5S;No special notes for this compound.
198.68;11.0484;-CH3:14|-CH2-:19|=CH-:10|=C<:10|ring =C<:4|ring >C=O:2|-O-:2|Origin:1|OCCC:4|0;0;C59H90O4;No special notes for this compound.
145.64;10.4656;-CH3:11|-CH2-:19|=CH-:10|aromatic ring =CH-:2|=C<:10|aromatic ring =C<:4|-COO:1|-OH:2|Origin:1|OCCC:1|-1;0;C57H85O4;No special notes for this compound.
160.29;10.5402;-CH3:12|-CH2-:19|=CH-:10|aromatic ring =CH-:2|=C<:10|aromatic ring =C<:4|-COO:1|-OH:1|-O-:1|Origin:1|OCCC:1|-1;0;C58H87O4;No special notes for this compound.
242.92;10.4152;-CH3:12|-CH2-:19|aromatic ring =CH-:3|=CH-:10|=C<:10|aromatic ring =C<:3|-OH:1|-O-:1|Origin:1|0;0;C57H88O2;No special notes for this compound.
222.7;10.6152;-CH3:12|-CH2-:19|=CH-:10|ring =CH-:2|=C<:10|ring =C<:2|ring >C=O:2|-O-:1|Origin:1|OCCC:4|0;0;C57H86O3;No special notes for this compound.
222.29;10.7453;-CH3:13|-CH2-:19|=CH-:10|ring =CH-:1|=C<:10|ring =C<:3|ring >C=O:2|-O-:1|Origin:1|OCCC:4|0;0;C58H88O3;No special notes for this compound.
6.9;1;O2s:1|-1;0;O2;No special notes for this compound.
NONE;NONE;-CH3:4|-CH2-:8|unlabeled atoms:28|ring =C<:8|-COO:4|Origin:1|heteroaromatic:4|-4;0;C36H40N4O8;Formation energy not estimated due to the presence of 28 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:4|unlabeled atoms:28|ring =C<:8|-COO:2|Origin:1|CCCC:2|heteroaromatic:4|-2;0;C34H38N4O4;Formation energy not estimated due to the presence of 28 atoms that could not be assigned to any of the existing set of structural groups. 
-310.26;1.07291;-CO-OPO3-:1|amide:1|-NH2:1|Origin:1|-1;0;CH3NO5P;No special notes for this compound.
-77.36;5.14839;-CH3:4|-CH2-:18|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H49NO4;No special notes for this compound.
44.16;6.78119;-CH3:4|-CH2-:14|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H51NO4;No special notes for this compound.
-55;5.03449;-CH3:4|-CH2-:16|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H47NO4;No special notes for this compound.
-58.24;4.84727;-CH3:4|-CH2-:14|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C23H43NO4;No special notes for this compound.
-64.4;6.11228;-CH3:4|-CH2-:26|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C33H65NO4;No special notes for this compound.
-10.28;5.42114;-CH3:4|-CH2-:12|=CH-:6|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H43NO4;No special notes for this compound.
63.28;7.30285;-CH3:4|-CH2-:10|=CH-:12|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C29H45NO4;No special notes for this compound.
-10.28;5.42114;-CH3:4|-CH2-:12|=CH-:6|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H43NO4;No special notes for this compound.
21.8;6.27706;-CH3:4|-CH2-:16|=CH-:8|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H53NO4;No special notes for this compound.
-55;5.03449;-CH3:4|-CH2-:16|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H47NO4;No special notes for this compound.
18.56;6.12792;-CH3:4|-CH2-:14|=CH-:8|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C29H49NO4;No special notes for this compound.
-32.64;5.12904;-CH3:4|-CH2-:14|=CH-:4|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H45NO4;No special notes for this compound.
-80.6;4.94056;-CH3:4|-CH2-:16|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C23H45NO4;No special notes for this compound.
-742.34;7.74701;-CH3:3|-CH2-:18|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C37H60N7O17P3SH;No special notes for this compound.
-59.79;4.87097;-CH3:4|-CH2-:14|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|OCCC:1|0;0;C23H43NO4;No special notes for this compound.
-32.64;5.12904;-CH3:4|-CH2-:14|=CH-:4|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H45NO4;No special notes for this compound.
44.16;6.78119;-CH3:4|-CH2-:14|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H51NO4;No special notes for this compound.
37.68;6.5593;-CH3:4|-CH2-:10|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C27H43NO4;No special notes for this compound.
-82.22;4.84285;-CH3:4|-CH2-:15|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C22H43NO4;No special notes for this compound.
-55;5.03449;-CH3:4|-CH2-:16|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H47NO4;No special notes for this compound.
-45.28;5.69004;-CH3:4|-CH2-:22|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H59NO4;No special notes for this compound.
-83.84;4.74963;-CH3:4|-CH2-:14|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C21H41NO4;No special notes for this compound.
40.92;6.66192;-CH3:4|-CH2-:12|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C29H47NO4;No special notes for this compound.
12.08;5.88142;-CH3:4|-CH2-:10|=CH-:8|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H41NO4;No special notes for this compound.
-78.98;5.04249;-CH3:4|-CH2-:17|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C24H47NO4;No special notes for this compound.
-7.04;5.56706;-CH3:4|-CH2-:14|=CH-:6|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C27H47NO4;No special notes for this compound.
-67.64;5.85461;-CH3:4|-CH2-:24|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H61NO4;No special notes for this compound.
-74.12;5.37116;-CH3:4|-CH2-:20|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C27H53NO4;No special notes for this compound.
15.32;5.99566;-CH3:4|-CH2-:12|=CH-:8|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C27H45NO4;No special notes for this compound.
40.92;6.66192;-CH3:4|-CH2-:12|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C29H47NO4;No special notes for this compound.
18.56;6.12792;-CH3:4|-CH2-:14|=CH-:8|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C29H49NO4;No special notes for this compound.
-65.83;3.9569;-CH3:3|-CH2-:2|>CH-:1|-COO:1|>N<:1|-OH:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-74.12;5.37116;-CH3:4|-CH2-:20|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C27H53NO4;No special notes for this compound.
-80.6;4.94056;-CH3:4|-CH2-:16|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C23H45NO4;No special notes for this compound.
-58.24;4.84727;-CH3:4|-CH2-:14|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C23H43NO4;No special notes for this compound.
-59.79;4.87097;-CH3:4|-CH2-:14|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|OCCC:1|0;0;C23H43NO4;No special notes for this compound.
-77.36;5.14839;-CH3:4|-CH2-:18|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H49NO4;No special notes for this compound.
-55;5.03449;-CH3:4|-CH2-:16|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H47NO4;No special notes for this compound.
63.28;7.30285;-CH3:4|-CH2-:10|=CH-:12|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C29H45NO4;No special notes for this compound.
40.92;6.66192;-CH3:4|-CH2-:12|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C29H47NO4;No special notes for this compound.
-641.63;8.95419;-CH3:3|-CH2-:16|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H64N7O17P3SH;No special notes for this compound.
40.92;6.66192;-CH3:4|-CH2-:12|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C29H47NO4;No special notes for this compound.
-7.04;5.56706;-CH3:4|-CH2-:14|=CH-:6|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C27H47NO4;No special notes for this compound.
15.32;5.99566;-CH3:4|-CH2-:12|=CH-:8|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C27H45NO4;No special notes for this compound.
-55;5.03449;-CH3:4|-CH2-:16|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H47NO4;No special notes for this compound.
-64.4;6.11228;-CH3:4|-CH2-:26|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C33H65NO4;No special notes for this compound.
-746.95;8.75271;-CH3:3|-CH2-:30|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C47H82N7O17P3SH;No special notes for this compound.
-78.98;5.04249;-CH3:4|-CH2-:17|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C24H47NO4;No special notes for this compound.
-67.64;5.85461;-CH3:4|-CH2-:24|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H61NO4;No special notes for this compound.
-750.19;8.54593;-CH3:3|-CH2-:28|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H78N7O17P3SH;No special notes for this compound.
-32.64;5.12904;-CH3:4|-CH2-:14|=CH-:4|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H45NO4;No special notes for this compound.
-32.64;5.12904;-CH3:4|-CH2-:14|=CH-:4|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H45NO4;No special notes for this compound.
-10.28;5.42114;-CH3:4|-CH2-:12|=CH-:6|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H43NO4;No special notes for this compound.
-10.28;5.42114;-CH3:4|-CH2-:12|=CH-:6|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H43NO4;No special notes for this compound.
-45.28;5.69004;-CH3:4|-CH2-:22|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H59NO4;No special notes for this compound.
-727.83;8.40475;-CH3:3|-CH2-:26|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H76N7O17P3SH;No special notes for this compound.
-82.22;4.84285;-CH3:4|-CH2-:15|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C22H43NO4;No special notes for this compound.
12.08;5.88142;-CH3:4|-CH2-:10|=CH-:8|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H41NO4;No special notes for this compound.
44.16;6.78119;-CH3:4|-CH2-:14|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H51NO4;No special notes for this compound.
-638.39;9.07052;-CH3:3|-CH2-:18|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H68N7O17P3SH;No special notes for this compound.
44.16;6.78119;-CH3:4|-CH2-:14|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H51NO4;No special notes for this compound.
-638.39;9.07052;-CH3:3|-CH2-:18|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H68N7O17P3SH;No special notes for this compound.
21.8;6.27706;-CH3:4|-CH2-:16|=CH-:8|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C31H53NO4;No special notes for this compound.
-660.75;8.72838;-CH3:3|-CH2-:20|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H70N7O17P3SH;No special notes for this compound.
37.68;6.5593;-CH3:4|-CH2-:10|=CH-:10|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C27H43NO4;No special notes for this compound.
-83.84;4.74963;-CH3:4|-CH2-:14|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C21H41NO4;No special notes for this compound.
-55;5.03449;-CH3:4|-CH2-:16|=CH-:2|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C25H47NO4;No special notes for this compound.
-101.66;4.0979;-CH3:4|-CH2-:3|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C10H19NO4;No special notes for this compound.
-103.28;4.07904;-CH3:4|-CH2-:2|-O-CO-:1|>CH-:1|-COO:1|>N<:1|Origin:1|0;0;C9H17NO4;No special notes for this compound.
-65.83;3.9569;-CH3:3|-CH2-:2|>CH-:1|-COO:1|>N<:1|-OH:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-784.21;7.09711;-CH3:3|-CH2-:7|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C24H36N7O17P3SH;No special notes for this compound.
-101.66;4.0979;-CH3:4|-CH2-:3|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C10H19NO4;No special notes for this compound.
-103.28;4.07904;-CH3:4|-CH2-:2|-O-CO-:1|>CH-:1|-COO:1|>N<:1|Origin:1|0;0;C9H17NO4;No special notes for this compound.
-774.87;7.35517;-CH3:5|-CH2-:11|ring =CH-:2|>CH-:3|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C32H52N7O17P3SH;No special notes for this compound.
-92.32;4.44137;-CH3:6|-CH2-:7|>CH-:3|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C18H35NO4;No special notes for this compound.
-785.83;7.06881;-CH3:3|-CH2-:6|ring =CH-:2|>C=O:3|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C23H34N7O17P3SH;No special notes for this compound.
-65.83;3.9569;-CH3:3|-CH2-:2|>CH-:1|-COO:1|>N<:1|-OH:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-103.28;4.07904;-CH3:4|-CH2-:2|-O-CO-:1|>CH-:1|-COO:1|>N<:1|Origin:1|0;0;C9H17NO4;No special notes for this compound.
-751.994;6.90415;-CH3:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-3;0;C21H32N7O16P3SH;No special notes for this compound.
-190.52;0.70109;-CH2-:1|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C4H2O5;No special notes for this compound.
NONE;NONE;-CH2-:2|-NH3:1|-Oneg:1|>S=O:1|Origin:1|0;0;C2H7NO2S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
-111.07;0.625459;-CH3:1|-CH2-:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C4H5O3;No special notes for this compound.
NONE;NONE;-CH2-:1|>CH-:1|-COO:1|-NH3:1|unlabeled atoms:2|Origin:1|0;0;C3H7NO2Se;Formation energy not estimated due to the presence of 2 atoms that could not be assigned to any of the existing set of structural groups. 
-813.77;3.79806;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C9H11N2O15P3H;No special notes for this compound.
-209.22;2.06423;-CH2-:1|>CH-:1|ring >C=O:1|ring -CH<:2|ring -O-CO-:1|-OH:3|Origin:1|0;0;C6H8O6;No special notes for this compound.
-1.1;1;Fe3:1|3;0;Fe;No special notes for this compound.
-197.74;2.2232;ring -CH<:1|ring -O-CO-:1|ring >C=O:2|>CH-:1|-CH2-:1|-OH:2|Origin:1|OCCO:2|0;0;C6H6O6;No special notes for this compound.
-18.85;1;Fe2:1|2;0;Fe;No special notes for this compound.
15.57;13.8032;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H46O;No special notes for this compound.
-29.38;0.717396;-CH3:2|-CH2-:2|-CH=O:1|>CH-:1|Origin:1|0;0;C6H12O;No special notes for this compound.
-20.55;13.7566;-CH3:3|ring =CH-:1|ring -CH2-:8|>C=O:1|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C21H32O2;No special notes for this compound.
-51.77;13.7495;-CH3:2|ring -CH2-:8|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|>C=O:1|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C21H30O3;No special notes for this compound.
-91.61;13.6433;-CH3:2|ring -CH2-:7|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:2|>C=O:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C21H30O4;No special notes for this compound.
-90.94;13.7753;-CH3:2|ring -CH2-:8|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|>C=O:1|two fused rings >C<:2|ring >C<:1|-OH:2|Origin:1|OCCC:1|0;0;C21H30O4;No special notes for this compound.
-130.78;13.6603;-CH3:2|ring -CH2-:7|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|>C=O:1|two fused rings >C<:2|ring >C<:1|-OH:3|Origin:1|OCCC:1|0;0;C21H30O5;No special notes for this compound.
-118.36;13.642;-CH3:1|ring -CH2-:7|ring =CH-:1|-CH2-:1|-CH=O:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:2|>C=O:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C21H28O5;No special notes for this compound.
-20.55;13.7566;-CH3:3|ring =CH-:1|ring -CH2-:8|>C=O:1|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C21H32O2;No special notes for this compound.
-59.72;13.7689;-CH3:3|ring =CH-:1|ring -CH2-:8|>C=O:1|two fused rings >C=:1|ring -CH<:1|two fused rings >CH-:3|two fused rings >C<:2|ring >C<:1|-OH:2|Origin:1|0;0;C21H32O3;No special notes for this compound.
-33.4;1;acetaldehyde:1|0;0;C2H4O;No special notes for this compound.
-23.44;13.7353;-CH3:2|ring =CH-:1|ring -CH2-:8|two fused rings >C=:1|ring -CH<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C19H28O2;No special notes for this compound.
-15.54;13.7548;-CH3:3|ring -CH2-:8|ring =CH-:1|>C=O:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|Origin:1|OCCC:1|0;0;C21H30O2;No special notes for this compound.
-54.71;13.7759;-CH3:3|ring -CH2-:8|ring =CH-:1|>C=O:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|two fused rings >C<:2|ring >C<:1|-OH:1|Origin:1|OCCC:1|0;0;C21H30O3;No special notes for this compound.
-18.43;13.7718;-CH3:2|ring -CH2-:8|ring =CH-:1|two fused rings >C=:1|ring >C=O:2|two fused rings >CH-:3|two fused rings >C<:2|Origin:1|OCCC:1|0;0;C19H26O2;No special notes for this compound.
-16.98;8.64987;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:1|-OH:1|Origin:1|0;0;C18H22O2;No special notes for this compound.
-83.9;1;formate:1|-1;0;CHO2;No special notes for this compound.
-24.99;13.7437;-CH3:2|ring -CH2-:8|ring =CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C19H28O2;No special notes for this compound.
-23.54;8.65195;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:1|-OH:2|Origin:1|0;0;C18H24O2;No special notes for this compound.
-39.27;3.60033;-CH3:2|-CH2-:2|aromatic ring =CH-:2|ring =CH-:1|>C=O:1|ring =C<:1|two fused rings >C=:2|aromatic ring =C<:2|ring -NH-:1|-OH:1|-O-:1|amide:1|-NH-:1|Origin:1|heteroaromatic:1|0;0;C13H16N2O3;No special notes for this compound.
-63.02;8.71471;-CH3:1|ring -CH2-:6|aromatic ring =CH-:2|two fused rings >C=:2|two fused rings >CH-:3|aromatic ring =C<:2|ring -CH<:1|two fused rings >C<:1|-OH:3|Origin:1|0;0;C18H24O3;No special notes for this compound.
-51.77;13.7495;-CH3:2|ring -CH2-:8|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|>C=O:1|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C21H30O3;No special notes for this compound.
-90.94;13.7753;-CH3:2|ring -CH2-:8|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|>C=O:1|two fused rings >C<:2|ring >C<:1|-OH:2|Origin:1|OCCC:1|0;0;C21H30O4;No special notes for this compound.
94.59;15.1492;=CH2:1|-CH3:5|ring -CH2-:8|=CH-:4|ring >C=:3|>CH-:2|ring -CH<:2|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:2|Origin:1|CCCC:2|0;0;C28H44O2;No special notes for this compound.
72.42;15.0419;=CH2:1|-CH3:4|-CH2-:3|ring -CH2-:8|=CH-:2|ring >C=:3|>CH-:1|ring -CH<:2|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:2|Origin:1|CCCC:2|0;0;C27H44O2;No special notes for this compound.
34.38;15.0566;=CH2:1|-CH3:4|ring -CH2-:8|-CH2-:2|=CH-:2|ring >C=:3|>CH-:2|ring -CH<:2|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:3|Origin:1|CCCC:2|0;0;C27H44O3;No special notes for this compound.
-83.49;14.2509;-CH3:5|-CH2-:3|ring -CH2-:7|>CH-:2|two fused rings >CH-:4|ring -CH<:4|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H48O3;No special notes for this compound.
-119.72;14.259;-CH3:4|-CH2-:4|ring -CH2-:7|>CH-:2|two fused rings >CH-:4|ring -CH<:4|two fused rings >C<:2|-OH:4|Origin:1|0;0;C27H48O4;No special notes for this compound.
-110.24;14.2396;-CH3:4|-CH2-:3|ring -CH2-:7|-CH=O:1|>CH-:2|two fused rings >CH-:4|ring -CH<:4|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O4;No special notes for this compound.
-162.94;14.2376;-CH3:4|-CH2-:3|ring -CH2-:7|>CH-:2|two fused rings >CH-:4|ring -CH<:4|-COO:1|two fused rings >C<:2|-OH:3|Origin:1|-1;0;C27H45O5;No special notes for this compound.
-43.65;14.3222;-CH3:5|-CH2-:3|ring -CH2-:8|>CH-:2|two fused rings >CH-:4|ring -CH<:3|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H48O2;No special notes for this compound.
-79.88;14.3258;-CH3:4|-CH2-:4|ring -CH2-:8|>CH-:2|two fused rings >CH-:4|ring -CH<:3|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H48O3;No special notes for this compound.
-70.4;14.311;-CH3:4|-CH2-:3|ring -CH2-:8|-CH=O:1|>CH-:2|two fused rings >CH-:4|ring -CH<:3|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H46O3;No special notes for this compound.
-123.1;14.3089;-CH3:4|-CH2-:3|ring -CH2-:8|>CH-:2|two fused rings >CH-:4|ring -CH<:3|-COO:1|two fused rings >C<:2|-OH:2|Origin:1|-1;0;C27H45O4;No special notes for this compound.
-20.66;13.8024;-CH3:4|-CH2-:4|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H46O2;No special notes for this compound.
134.05;15.1467;-CH3:5|=CH2:1|ring -CH2-:8|=CH-:4|>CH-:3|ring >C=:3|ring -CH<:2|two fused rings >CH-:1|two fused rings >C<:1|-OH:1|Origin:1|CCCC:2|0;0;C28H44O;No special notes for this compound.
111.88;15.0331;-CH3:4|=CH2:1|-CH2-:3|ring -CH2-:8|=CH-:2|>CH-:2|ring >C=:3|ring -CH<:2|two fused rings >CH-:1|two fused rings >C<:1|-OH:1|Origin:1|CCCC:2|0;0;C27H44O;No special notes for this compound.
54.75;15.0695;-CH3:5|=CH2:1|ring -CH2-:7|=CH-:4|>CH-:2|ring >C=:3|ring -CH<:3|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:3|Origin:1|CCCC:2|0;0;C28H44O3;No special notes for this compound.
32.58;14.9615;-CH3:4|=CH2:1|-CH2-:3|ring -CH2-:7|=CH-:2|>CH-:1|ring >C=:3|ring -CH<:3|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:3|Origin:1|CCCC:2|0;0;C27H44O3;No special notes for this compound.
-27.19;3.45968;aromatic ring =CH-:4|ring =CH-:2|two fused rings >C=:2|ring -O-CO-:1|Origin:1|OCCC:1|CCCC:1|0;0;C9H6O2;No special notes for this compound.
-66.67;3.44386;aromatic ring =CH-:3|ring =CH-:2|two fused rings >C=:2|aromatic ring =C<:1|ring -O-CO-:1|-OH:1|Origin:1|OCCC:1|CCCC:1|0;0;C9H6O3;No special notes for this compound.
42.71;3.25774;-CH3:2|aromatic ring =CH-:5|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|ring >C=O:1|ring -N<:2|amide:1|Origin:1|OCCC:1|0;0;C11H12N2O;No special notes for this compound.
30.44;2.65219;-CH3:1|aromatic ring =CH-:5|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|ring >C=O:1|ring -NH-:1|amide:1|ring -N<:1|Origin:1|OCCC:1|0;0;C10H10N2O;No special notes for this compound.
NONE;NONE;-CH3:4|aromatic ring =CH-:3|ring =CH-:1|-CH2-:1|ring =C<:5|aromatic ring =C<:1|two fused rings >C=:2|ring =N-:2|ring -NH-:1|>S=O:1|-O-:2|Origin:1|heteroaromatic:2|0;0;C17H19N3O3S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;-CH3:3|aromatic ring =CH-:3|ring =CH-:1|-CH2-:1|ring =C<:5|aromatic ring =C<:1|two fused rings >C=:2|ring =N-:2|ring -NH-:1|-OH:1|>S=O:1|-O-:2|Origin:1|heteroaromatic:2|0;0;C16H17N3O4S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
53.49;2.72834;=CH2:1|-CH3:2|ring =CH-:1|ring -CH2-:3|=C<:1|ring =C<:1|ring -CH<:1|Origin:1|Hydrocarbon:1|0;0;C10H16;No special notes for this compound.
9.97;1.96319;=CH2:1|-CH3:2|ring =CH-:1|ring -CH2-:2|=C<:1|ring =C<:1|ring -CH<:2|-OH:1|Origin:1|0;0;C10H16O;No special notes for this compound.
-399.25;25.4802;-CH3:6|aromatic ring =CH-:15|ring -CH2-:3|ring -CH<:4|-O-CO-:4|aromatic ring =C<:3|two fused rings >CH-:2|two fused rings >C=:1|>CH-:2|ring =C<:1|ring >C=O:1|>C=O:1|two fused rings >C<:4|-OH:3|ring -O-:1|amide:1|-NH-:1|Origin:1|OCCC:3|0;0;C47H51NO14;No special notes for this compound.
-439.09;25.498;-CH3:6|aromatic ring =CH-:15|ring -CH2-:2|ring -CH<:5|-O-CO-:4|aromatic ring =C<:3|two fused rings >C=:1|>CH-:2|ring =C<:1|two fused rings >CH-:2|ring >C=O:1|>C=O:1|two fused rings >C<:4|-OH:4|ring -O-:1|amide:1|-NH-:1|Origin:1|OCCC:3|0;0;C47H51NO15;No special notes for this compound.
NONE;NONE;-CH3:2|-CH2-:3|aromatic ring =CH-:4|aromatic ring =C<:2|>C=O:1|unlabeled atoms:4|amide:1|-NH-:1|Origin:1|-1;0;C12H17N2O3S;Formation energy not estimated due to the presence of 4 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH3:1|-CH2-:4|aromatic ring =CH-:4|aromatic ring =C<:2|>C=O:1|unlabeled atoms:4|-OH:1|amide:1|-NH-:1|Origin:1|-1;0;C12H17N2O4S;Formation energy not estimated due to the presence of 4 atoms that could not be assigned to any of the existing set of structural groups. 
13.58;2.09826;=CH2:1|-CH3:1|ring =CH-:1|ring -CH2-:3|-CH2-:1|=C<:1|ring =C<:1|ring -CH<:1|-OH:1|Origin:1|0;0;C10H16O;No special notes for this compound.
NONE;NONE;-CH3:3|TRWCHdblRW:1|TRWCH2RW:2|TRWCRWdblW:1|T3WWCHW:2|two fused rings >C<:1|Origin:1|Hydrocarbon:1|0;0;C10H16;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCHdblRW:1|TRWCH2RW:2|TRWCRWdblW:1|T3WWCHW:2|
NONE;NONE;-CH3:3|TRWCH2RW:2|T3WWCHW:3|two fused rings >C<:1|T3WWCWW:1|ring -O-:1|Origin:1|threemember:1|0;0;C10H16O;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCH2RW:2|T3WWCHW:3|T3WWCWW:1|
76.08;3.6827;aromatic ring =CH-:4|ring -CH2-:3|two fused rings >C=:2|=C<:1|-NH2:2|dbl sgl ring =N<:1|Origin:1|1;0;C10H14N3;No special notes for this compound.
36.24;3.54855;aromatic ring =CH-:4|ring -CH2-:2|two fused rings >C=:2|ring -CH<:1|=C<:1|-NH2:2|dbl sgl ring =N<:1|-OH:1|Origin:1|1;0;C10H14N3O;No special notes for this compound.
-38.52;1;acetone:1|0;0;C3H6O;No special notes for this compound.
NONE;NONE;aromatic ring =CH-:4|aromatic ring =C<:2|-NO2:1|-OH:1|Origin:1|0;0;C6H5NO3;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: -NO2:1|
NONE;NONE;aromatic ring =CH-:3|aromatic ring =C<:3|-NO2:1|-OH:2|Origin:1|0;0;C6H5NO4;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: -NO2:1|
43.071;4.68019;aromatic ring =CH-:8|two fused aromatic rings >C=:2|Origin:1|Hydrocarbon:1|0;0;C10H8;No special notes for this compound.
28.36;5.6533;aromatic ring =CH-:4|ring =CH-:2|two fused rings >C=:2|two fused rings >CH-:2|ring -O-:1|Origin:1|CCCC:1|threemember:1|0;0;C10H8O;No special notes for this compound.
31.85;4.26295;-CH3:1|-CH2-:10|=CH-:8|-COO:1|Origin:1|-1;0;C20H31O2;No special notes for this compound.
-11.01;4.29491;-CH3:1|-CH2-:9|=CH-:8|>CH-:1|-COO:1|-OH:1|Origin:1|CCCC:1|-1;0;C20H31O3;No special notes for this compound.
-22.47;13.8215;-CH3:5|-CH2-:2|ring =CH-:1|ring -CH2-:8|>CH-:3|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H46O2;No special notes for this compound.
-62.31;13.734;-CH3:5|-CH2-:2|ring -CH2-:7|ring =CH-:1|>CH-:3|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O3;No special notes for this compound.
NONE;NONE;-CH3:4|aromatic ring =CH-:4|ring =C<:4|aromatic ring =C<:2|ring -CH<:1|-O-CO-:2|ring -NH-:1|-NO2:1|Origin:1|OCCC:2|0;0;C17H18N2O6;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: -NO2:1|
NONE;NONE;-CH3:4|aromatic ring =CH-:3|ring =C<:4|aromatic ring =C<:3|ring -CH<:1|-O-CO-:2|ring -NH-:1|-NO2:1|-Oneg:1|Origin:1|OCCC:2|-1;0;C17H17N2O7;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: -NO2:1|
-61.22;13.7466;-CH3:1|ring -CH2-:8|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C19H28O3;No special notes for this compound.
-108.23;8.18462;-CH3:1|ring -CH2-:2|ring =CH-:2|aromatic ring =CH-:1|two fused rings >C=:2|two fused rings >CH-:2|ring >C=O:1|aromatic ring =C<:1|two fused rings >C=:4|ring -O-CO-:1|-O-:1|ring -O-:2|Origin:1|OCCC:2|CCCC:1|0;0;C17H12O6;No special notes for this compound.
-142.15;10.9886;-CH3:1|ring -CH2-:2|aromatic ring =CH-:1|two fused rings >C=:2|ring >C=O:1|aromatic ring =C<:1|two fused rings >C=:4|two fused rings >CH-:4|ring -O-CO-:1|-O-:1|ring -O-:3|Origin:1|OCCC:2|CCCC:1|threemember:1|0;0;C17H12O7;No special notes for this compound.
-64.83;13.6374;-CH3:2|ring -CH2-:7|ring =CH-:1|ring >C=O:1|two fused rings >CH-:3|two fused rings >C=:1|ring -CH<:2|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C19H28O3;No special notes for this compound.
-70.55;1.78335;-CH3:1|-CH2-:10|-COO:1|Origin:1|-1;0;C12H23O2;No special notes for this compound.
-106.78;1.96058;-CH2-:11|-COO:1|-OH:1|Origin:1|-1;0;C12H23O3;No special notes for this compound.
-103.54;2.30737;-CH2-:13|-COO:1|-OH:1|Origin:1|-1;0;C14H27O3;No special notes for this compound.
-100.3;2.65532;-CH2-:15|-COO:1|-OH:1|Origin:1|-1;0;C16H31O3;No special notes for this compound.
-20.39;5.03854;-CH2-:11|=CH-:8|-COO:1|-OH:1|Origin:1|OCCC:1|CCCC:3|-1;0;C20H31O3;No special notes for this compound.
89.44;5.46557;-CH3:3|aromatic ring =CH-:14|-CH2-:3|ring -CH2-:4|aromatic ring =C<:4|ring -CH<:1|>C=O:1|>CH-:1|>C<:1|ring -N<:1|-O-:1|Origin:1|OCCC:1|0;0;C32H39NO2;No special notes for this compound.
53.21;5.46939;-CH3:2|aromatic ring =CH-:14|-CH2-:4|ring -CH2-:4|aromatic ring =C<:4|ring -CH<:1|>C=O:1|>CH-:1|>C<:1|ring -N<:1|-OH:1|-O-:1|Origin:1|OCCC:1|0;0;C32H39NO3;No special notes for this compound.
-53.87;4.52771;-CH3:1|-CH2-:8|=CH-:8|>CH-:2|-COO:1|-OH:2|Origin:1|CCCC:2|-1;0;C20H31O4;No special notes for this compound.
-90.1;4.61458;-CH2-:9|=CH-:8|>CH-:2|-COO:1|-OH:3|Origin:1|CCCC:2|-1;0;C20H31O5;No special notes for this compound.
32.74;19.1544;-CH3:8|-CH2-:2|=CH-:1|ring -CH2-:8|=C<:1|>CH-:1|ring -CH<:2|two fused rings >C=:2|two fused rings >CH-:1|ring >C<:1|two fused rings >C<:3|-OH:1|Origin:1|0;0;C30H50O;No special notes for this compound.
57.44;13.9936;-CH3:7|-CH2-:2|=CH-:1|ring -CH2-:7|ring =CH-:1|=C<:1|>CH-:1|two fused rings >C=:3|ring -CH<:2|two fused rings >CH-:1|ring >C<:1|two fused rings >C<:2|-OH:1|Origin:1|CCCC:1|0;0;C29H46O;No special notes for this compound.
-83.9;1;formate:1|-1;0;CHO2;No special notes for this compound.
-6.19;4.21236;-CH3:1|-CH2-:9|=CH-:8|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C20H31O3;No special notes for this compound.
32.74;19.1544;-CH3:8|-CH2-:2|=CH-:1|ring -CH2-:8|=C<:1|>CH-:1|ring -CH<:2|two fused rings >C=:2|two fused rings >CH-:1|ring >C<:1|two fused rings >C<:3|-OH:1|Origin:1|0;0;C30H50O;No special notes for this compound.
57.44;13.9936;-CH3:7|-CH2-:2|=CH-:1|ring -CH2-:7|ring =CH-:1|=C<:1|>CH-:1|two fused rings >C=:3|ring -CH<:2|two fused rings >CH-:1|ring >C<:1|two fused rings >C<:2|-OH:1|Origin:1|CCCC:1|0;0;C29H46O;No special notes for this compound.
-24.27;13.711;-CH3:5|-CH2-:3|ring -CH2-:7|ring =CH-:1|>CH-:2|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H46O2;No special notes for this compound.
-63.73;13.7253;-CH3:5|-CH2-:3|ring -CH2-:7|ring =CH-:1|>CH-:1|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|>C<:1|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O3;No special notes for this compound.
-20.66;13.8024;-CH3:4|-CH2-:4|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H46O2;No special notes for this compound.
-60.5;13.7148;-CH3:4|-CH2-:4|ring -CH2-:7|ring =CH-:1|>CH-:2|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O3;No special notes for this compound.
-19.26;13.6908;-CH3:5|-CH2-:3|ring -CH2-:7|ring =CH-:1|>CH-:2|two fused rings >C=:1|ring >C=O:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C27H44O2;No special notes for this compound.
-67.92;14.0553;-CH3:5|-CH2-:3|ring -CH2-:5|ring =CH-:2|>CH-:2|two fused rings >CH-:4|ring >C=O:1|ring -CH<:3|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C27H44O3;No special notes for this compound.
176.98;11.0901;-CH3:14|-CH2-:19|=CH-:10|=C<:10|aromatic ring =C<:6|-OH:2|-O-:2|Origin:1|0;0;C59H92O4;No special notes for this compound.
-87.92;0.586607;-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-18.97;1;NH4:1|1;0;H4N;No special notes for this compound.
-73.77;3.12567;-CH2-:3|>CH-:1|-COO:1|=C<:1|-NH3:1|=NH2:1|-NH2:1|-NH-:1|Origin:1|1;0;C6H15N4O2;No special notes for this compound.
-98.54;3.12827;-CH2-:3|>C=O:1|-COO:1|=C<:1|=NH2:1|-NH2:1|-NH-:1|Origin:1|OCCO:1|0;0;C6H11N3O3;No special notes for this compound.
-85.66;1.0174;-CH2-:3|>CH-:1|-COO:1|-NH3:2|Origin:1|1;0;C5H13N2O2;No special notes for this compound.
-110.43;0.862567;-CH2-:3|>C=O:1|-COO:1|-NH3:1|Origin:1|OCCO:1|0;0;C5H9NO3;No special notes for this compound.
-62.54;1.88794;ring -CH2-:3|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-60.71;2.33097;ring -CH2-:3|ring =C<:1|-COO:1|ring =N-:1|Origin:1|OCCN:1|-1;0;C5H6NO2;No special notes for this compound.
-748.82;7.48794;-CH3:3|-CH2-:14|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C33H52N7O17P3SH;No special notes for this compound.
-747.27;7.47253;-CH3:3|-CH2-:14|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C33H52N7O17P3SH;No special notes for this compound.
-673.85;6.08627;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O13P3H;No special notes for this compound.
-465.85;6.07158;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O10P2H;No special notes for this compound.
-305.54;3.66372;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O7PH;No special notes for this compound.
-813.77;3.79806;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C9H11N2O15P3H;No special notes for this compound.
-605.77;3.77447;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O12P2H;No special notes for this compound.
-82.69;4.25659;ring =CH-:2|ring -CH2-:1|two fused rings >C=:2|ring -CH<:1|ring >C=O:2|-COO:1|ring -NH-:1|Origin:1|OCCO:1|OCCC:1|CCCC:1|-1;0;C9H6NO4;No special notes for this compound.
-105.96;3.28304;ring =CH-:1|aromatic ring =CH-:2|two fused rings >C=:2|ring =C<:1|aromatic ring =C<:2|-COO:1|ring -NH-:1|-OH:2|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C9H6NO4;No special notes for this compound.
-357.93;3.59642;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O8PH;No special notes for this compound.
-180.95;2.44897;ring -O-:1|ring -CH2-:1|ring -CH<:2|ring >C<:1|-CH2-:1|-OH:4|Origin:1|0;0;C5H10O5;No special notes for this compound.
-189.02;1.59802;-CH2-:2|>CH-:3|-OH:5|Origin:1|0;0;C5H12O5;No special notes for this compound.
-130.01;2.19869;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-COO:1|-NH3:1|-OH:2|Origin:1|0;0;C9H11NO4;No special notes for this compound.
-36.78;2.32197;aromatic ring =CH-:3|-CH2-:2|aromatic ring =C<:3|>C=O:1|-NH3:1|-NH2:1|-OH:1|Origin:1|OCCC:1|1;0;C9H13N2O2;No special notes for this compound.
-64.48;3.14058;aromatic ring =CH-:3|-CH2-:1|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|>CH-:1|-COO:1|-NH3:1|ring -NH-:1|-OH:1|Origin:1|heteroaromatic:1|0;0;C11H12N2O3;No special notes for this compound.
-116.42;2.3328;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|>C=O:1|-COO:1|-NH2:1|-NH3:1|-OH:1|Origin:1|OCCC:1|0;0;C10H12N2O4;No special notes for this compound.
-36.78;2.32197;aromatic ring =CH-:3|-CH2-:2|aromatic ring =C<:3|>C=O:1|-NH3:1|-NH2:1|-OH:1|Origin:1|OCCC:1|1;0;C9H13N2O2;No special notes for this compound.
-25;3.15792;aromatic ring =CH-:4|-CH2-:1|ring =CH-:1|ring =C<:1|two fused rings >C=:2|>CH-:1|-COO:1|-NH3:1|ring -NH-:1|Origin:1|heteroaromatic:1|0;0;C11H12N2O2;No special notes for this compound.
54.64;3.14993;aromatic ring =CH-:4|-CH2-:2|ring =CH-:1|ring =C<:1|two fused rings >C=:2|-NH3:1|ring -NH-:1|Origin:1|heteroaromatic:1|1;0;C10H13N2;No special notes for this compound.
-51.05;1.65399;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C9H11NO2;No special notes for this compound.
28.59;1.63868;aromatic ring =CH-:5|-CH2-:2|aromatic ring =C<:1|-NH3:1|Origin:1|1;0;C8H12N;No special notes for this compound.
-90.53;1.80248;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C9H11NO3;No special notes for this compound.
-10.89;1.78844;aromatic ring =CH-:4|-CH2-:2|aromatic ring =C<:2|-NH3:1|-OH:1|Origin:1|1;0;C8H12NO;No special notes for this compound.
-165.75;0.689399;-CH2-:1|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C4H6NO4;No special notes for this compound.
-190.52;0.70109;-CH2-:1|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C4H2O5;No special notes for this compound.
-515.07;10.7422;-CH3:2|aromatic ring =CH-:2|-CH2-:3|ring =CH-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|ring -CH<:4|two fused rings >C=:4|ring =C<:1|ring >C=O:2|-NH2:1|ring =N-:5|ring -NH-:1|ring -N<:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:1|Origin:1|OCCN:1|OCNC:1|CCNC:1|heteroaromatic:2|-2;0;C27H31N9O15P2;No special notes for this compound.
-538.18;10.2139;-CH3:2|aromatic ring =CH-:2|-CH2-:3|ring =CH-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|ring -CH<:4|two fused rings >C=:4|ring =C<:1|ring >C=O:2|-NH2:1|ring =N-:3|ring -NH-:3|ring -N<:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C27H33N9O15P2;No special notes for this compound.
-427.284;3.15353;-CH3:2|-CH2-:4|>CH-:2|>C=O:2|-COO:1|>C<:1|-OH:1|-OPO3:1|-SH:1|amide:2|-NH-:2|Origin:1|-2;0;C12H20N2O9PSH;No special notes for this compound.
-347.644;3.14517;-CH3:2|-CH2-:5|>C=O:2|>CH-:1|>C<:1|-OH:1|-OPO3:1|-SH:1|amide:2|-NH-:2|Origin:1|-1;0;C11H21N2O7PSH;No special notes for this compound.
-401.04;1.6749;-CH3:2|-CH2-:3|-COO:1|>CH-:1|>C=O:1|>C<:1|-OH:1|-OPO3:1|amide:1|-NH-:1|Origin:1|-2;0;C9H15NO8PH;No special notes for this compound.
-55.96;5.37366;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O4;No special notes for this compound.
-268.46;5.36533;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O7PH;No special notes for this compound.
-538.18;10.2139;-CH3:2|aromatic ring =CH-:2|-CH2-:3|ring =CH-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|ring -CH<:4|two fused rings >C=:4|ring =C<:1|ring >C=O:2|-NH2:1|ring =N-:3|ring -NH-:3|ring -N<:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C27H33N9O15P2;No special notes for this compound.
46.19;13.8616;-CH3:5|-CH2-:2|=CH-:1|ring -CH2-:9|=C<:1|>CH-:1|two fused rings >CH-:2|ring -CH<:2|two fused rings >C=:2|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H44O;No special notes for this compound.
-515.07;10.7422;-CH3:2|aromatic ring =CH-:2|-CH2-:3|ring =CH-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|ring -CH<:4|two fused rings >C=:4|ring =C<:1|ring >C=O:2|-NH2:1|ring =N-:5|ring -NH-:1|ring -N<:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:1|Origin:1|OCCN:1|OCNC:1|CCNC:1|heteroaromatic:2|-2;0;C27H31N9O15P2;No special notes for this compound.
24.39;13.8464;-CH3:5|-CH2-:3|ring -CH2-:9|>CH-:2|two fused rings >CH-:2|ring -CH<:2|two fused rings >C=:2|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H46O;No special notes for this compound.
37.37;13.8184;-CH3:5|-CH2-:2|=CH-:1|ring -CH2-:8|ring =CH-:1|=C<:1|>CH-:1|two fused rings >CH-:3|ring -CH<:2|two fused rings >C=:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H44O;No special notes for this compound.
15.57;13.8032;-CH3:5|-CH2-:3|ring -CH2-:8|ring =CH-:1|>CH-:2|two fused rings >CH-:3|ring -CH<:2|two fused rings >C=:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H46O;No special notes for this compound.
37.37;13.8184;-CH3:5|-CH2-:2|=CH-:1|ring =CH-:1|ring -CH2-:8|=C<:1|>CH-:1|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H44O;No special notes for this compound.
51.93;13.6532;-CH3:5|-CH2-:2|=CH-:1|ring =CH-:2|ring -CH2-:7|=C<:1|>CH-:1|two fused rings >C=:2|ring -CH<:2|two fused rings >CH-:2|two fused rings >C<:2|-OH:1|Origin:1|CCCC:1|0;0;C27H42O;No special notes for this compound.
30.13;13.6378;-CH3:5|-CH2-:3|ring =CH-:2|ring -CH2-:7|>CH-:2|two fused rings >C=:2|ring -CH<:2|two fused rings >CH-:2|two fused rings >C<:2|-OH:1|Origin:1|CCCC:1|0;0;C27H44O;No special notes for this compound.
-96.93;6.32852;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|-NH2:1|-NH-:2|ring -NH-:1|ring =N-:3|-OH:1|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C19H19N7O6;No special notes for this compound.
-95.61;7.03972;aromatic ring =CH-:4|-CH2-:3|ring =CH-:1|aromatic ring =C<:2|ring =C<:3|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|-NH2:1|-NH-:2|ring =N-:4|-OH:1|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C19H17N7O6;No special notes for this compound.
-142.48;3.10946;ring =CH-:1|ring =C<:1|ring >C=O:2|-COO:1|amide:2|ring -NH-:2|Origin:1|OCCC:2|-1;0;C5H3N2O4;No special notes for this compound.
-782.78;7.14021;-CH3:4|-CH2-:7|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C26H40N7O17P3SH;No special notes for this compound.
-73.28;2.39704;-CH3:2|-CH2-:1|-COO:1|-NH<:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-31.2;1;formaldehyde:1|0;0;CH2O;No special notes for this compound.
-79.18;1.83511;-CH3:1|-CH2-:1|-COO:1|-NH2-:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-66.63;7.35556;-CH3:1|-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S<:1|Origin:1|heteroaromatic:2|1;0;C15H23N6O5S;No special notes for this compound.
-76.11;6.2799;-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S-:1|Origin:1|heteroaromatic:2|0;0;C14H20N6O5S;No special notes for this compound.
NONE;NONE;-CH3:1|-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:2|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|ring -O-:1|unlabeled atoms:1|Origin:1|CCCN:1|CCNC:3|2;0;C15H24N6O5Se;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:2|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|ring -O-:1|unlabeled atoms:1|Origin:1|CCCN:1|CCNC:3|1;0;C14H21N6O5Se;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-756.9;6.47247;-CH3:1|ring =CH-:2|-CH2-:2|>C=O:1|ring -CH<:9|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:3|-NH-:1|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-397.77;3.76658;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O9PH;No special notes for this compound.
-70.08;2.96756;ring -CH2-:2|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|0;0;C4H6N2O2;No special notes for this compound.
-61.07;3.07152;ring =CH-:2|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C4H4N2O2;No special notes for this compound.
-72.07;2.88244;-CH3:1|ring -CH2-:1|ring -CH<:1|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|0;0;C5H8N2O2;No special notes for this compound.
-61.48;2.99596;-CH3:1|ring =CH-:1|ring =C<:1|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C5H6N2O2;No special notes for this compound.
-124.32;1.93366;-CH2-:2|-COO:1|>C=O:1|amide:2|-NH2:1|-NH-:1|Origin:1|-1;0;C4H7N2O3;No special notes for this compound.
-358.34;3.53211;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C10H13N2O8PH;No special notes for this compound.
-566.34;3.54052;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C10H13N2O11P2H;No special notes for this compound.
-565.93;3.60469;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O11P2H;No special notes for this compound.
-773.93;3.62938;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C9H11N2O14P3H;No special notes for this compound.
-357.93;3.59642;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O8PH;No special notes for this compound.
-773.93;3.62938;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C9H11N2O14P3H;No special notes for this compound.
-357.93;3.59642;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O8PH;No special notes for this compound.
-145.84;3.54474;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C10H14N2O5;No special notes for this compound.
-354.28;2.35882;ring -CH2-:1|-CH2-:1|ring -CH<:3|-OH:2|-OPO3:1|ring -O-:1|Origin:1|-1;0;C5H9O7PH;No special notes for this compound.
-820.63;7.13914;-CH3:3|-CH2-:7|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H38N7O18P3SH;No special notes for this compound.
-761.78;7.15091;-CH3:3|=CH-:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C25H36N7O17P3SH;No special notes for this compound.
-736.91;7.39919;-CH3:5|=CH2:1|-CH2-:7|=CH-:1|ring =CH-:2|>CH-:2|=C<:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C31H46N7O17P3SH;No special notes for this compound.
-795.2;7.33905;-CH3:5|=CH2:1|-CH2-:7|ring =CH-:2|>CH-:4|=C<:1|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C31H48N7O18P3SH;No special notes for this compound.
-820.63;7.13914;-CH3:3|-CH2-:7|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H38N7O18P3SH;No special notes for this compound.
-820.63;7.13914;-CH3:3|-CH2-:7|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H38N7O18P3SH;No special notes for this compound.
-764.06;7.11228;=CH2:1|-CH3:2|=CH-:1|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C24H34N7O17P3SH;No special notes for this compound.
-820.44;7.13522;-CH3:2|-CH2-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C24H36N7O18P3SH;No special notes for this compound.
-736.91;7.39919;-CH3:5|=CH2:1|-CH2-:7|=CH-:1|ring =CH-:2|>CH-:2|=C<:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C31H46N7O17P3SH;No special notes for this compound.
-524.32;8.53589;ring =CH-:5|ring -CH2-:1|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|ring -N<:2|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C21H27N7O14P2;No special notes for this compound.
-529.59;8.71385;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-1;0;C21H26N7O14P2;No special notes for this compound.
-316.08;1.17946;=CH2:1|=C<:1|-COO:1|-OPO3:1|Origin:1|OCCC:1|-2;0;C3H2O6PH;No special notes for this compound.
-572.03;8.60533;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|-COO:1|-NH2:1|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H24N6O15P2;No special notes for this compound.
-380.18;3.89751;ring =CH-:4|-CH2-:1|ring =C<:1|ring -CH<:4|-COO:1|dbl sgl ring =N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C11H12NO9PH;No special notes for this compound.
-430.78;3.01132;-CH2-:1|ring -CH<:5|-OH:4|-OPO3:1|ring -O-:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-673.85;6.08627;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O13P3H;No special notes for this compound.
-257.85;6.06668;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7PH;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-397.77;3.76658;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O9PH;No special notes for this compound.
-465.85;6.07158;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O10P2H;No special notes for this compound.
-197.26;1.64241;=CH-:2|-CH2-:2|>C=O:2|-COO:2|Origin:1|OCCC:2|-2;0;C8H6O6;No special notes for this compound.
-772.87;7.40957;-CH3:3|-CH2-:14|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C31H50N7O17P3SH;No special notes for this compound.
-769.63;7.53338;-CH3:3|-CH2-:16|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C33H54N7O17P3SH;No special notes for this compound.
-431.67;2.62301;ring -O-:1|ring -CH<:3|ring >C<:1|-CH2-:2|-OH:4|-OPO3:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-383;3.0641;-CH3:4|-CH2-:5|=CH-:3|=C<:3|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C15H25O7P2H;No special notes for this compound.
-480.93;1;pyrophosphate:1|-2;0;H2O7P2;No special notes for this compound.
161.68;6.31705;-CH3:8|-CH2-:10|=CH-:6|=C<:6|Origin:1|Hydrocarbon:1|0;0;C30H50;No special notes for this compound.
-439.18;1.11211;-CH3:2|=CH-:1|-CH2-:1|=C<:1|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C5H9O7P2H;No special notes for this compound.
-439.84;1.15838;=CH2:1|-CH3:1|-CH2-:2|=C<:1|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C5H9O7P2H;No special notes for this compound.
-411.09;2.07043;-CH3:3|-CH2-:3|=CH-:2|=C<:2|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C10H17O7P2H;No special notes for this compound.
-480.93;1;pyrophosphate:1|-2;0;H2O7P2;No special notes for this compound.
-383;3.0641;-CH3:4|-CH2-:5|=CH-:3|=C<:3|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C15H25O7P2H;No special notes for this compound.
-18.85;1;Fe2:1|2;0;Fe;No special notes for this compound.
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:4|unlabeled atoms:22|ring =C<:8|-COO:2|Origin:1|CCCN:4|CCNC:2|CCCC:8|heteroaromatic:1|-2;0;C34H32N4O4;Formation energy not estimated due to the presence of 22 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:4|unlabeled atoms:22|ring =C<:8|-COO:2|Origin:1|CCCN:4|CCNC:2|CCCC:8|heteroaromatic:1|-2;0;C34H32N4O4;Formation energy not estimated due to the presence of 22 atoms that could not be assigned to any of the existing set of structural groups. 
-201;0.620573;-CH2-:1|>CH-:1|-COO:2|-OH:1|Origin:1|-2;0;C4H4O5;No special notes for this compound.
-143.7;1.43379;=CH-:2|-COO:2|Origin:1|OCCC:2|-2;0;C4H2O4;No special notes for this compound.
-201;0.620573;-CH2-:1|>CH-:1|-COO:2|-OH:1|Origin:1|-2;0;C4H4O5;No special notes for this compound.
-212.63;3.26946;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:4|ring -O-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
-430.78;3.01132;-CH2-:1|ring -CH<:5|-OH:4|-OPO3:1|ring -O-:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-430.78;3.01132;-CH2-:1|ring -CH<:5|-OH:4|-OPO3:1|ring -O-:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-26.85;2.59176;=CH-:2|ring =CH-:2|ring =C<:1|-COO:1|ring -NH-:1|ring =N-:1|Origin:1|OCCC:1|CCCC:1|heteroaromatic:1|-1;0;C6H5N2O2;No special notes for this compound.
-81.1;2.36151;-CH2-:2|ring =CH-:1|ring =C<:2|-COO:1|ring -NH-:1|ring =N-:1|-OH:1|Origin:1|heteroaromatic:1|-1;0;C6H7N2O3;No special notes for this compound.
-89.51;5.71336;-CH3:1|aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|-NH-:2|ring -NH-:1|ring =N-:2|ring -N<:1|-OH:1|amide:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H23N7O6;No special notes for this compound.
-89.51;5.71336;-CH3:1|aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|-NH-:2|ring -NH-:1|ring =N-:2|ring -N<:1|-OH:1|amide:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H23N7O6;No special notes for this compound.
-504.01;7.03194;aromatic ring =CH-:4|>CH-:5|-CH2-:10|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>C<:1|-COO:5|two fused rings >C=:2|>C=O:5|ring =C<:2|-O-CO-:1|-NH2:2|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|-NH3:3|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C39H49N11O18;No special notes for this compound.
-594.82;7.63733;aromatic ring =CH-:4|-CH2-:12|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:5|>C=O:6|-COO:6|-O-CO-:1|two fused rings >C=:2|ring =C<:2|>C<:2|-NH3:2|-NH2:4|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-4;0;C44H54N12O21;No special notes for this compound.
-675.92;8.80454;aromatic ring =CH-:4|-CH2-:13|>CH-:7|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>C=O:7|-COO:7|-O-CO-:1|two fused rings >C=:2|ring =C<:2|>C<:2|-NH2:7|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-7;0;C49H58N13O24;No special notes for this compound.
-499.16;7.41821;aromatic ring =CH-:4|>CH-:5|-CH2-:10|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>C<:1|-COO:5|two fused rings >C=:2|>C=O:5|-O-CO-:1|-NH2:2|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|-NH3:3|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C39H47N11O18;No special notes for this compound.
-589.97;7.99441;aromatic ring =CH-:4|-CH2-:12|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>CH-:5|>C=O:6|-COO:6|-O-CO-:1|two fused rings >C=:2|>C<:2|-NH3:2|-NH2:4|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-4;0;C44H52N12O21;No special notes for this compound.
-671.07;9.11601;aromatic ring =CH-:4|-CH2-:13|>CH-:7|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>C=O:7|-COO:7|-O-CO-:1|two fused rings >C=:2|>C<:2|-NH2:7|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-7;0;C49H56N13O24;No special notes for this compound.
-504.01;7.03194;aromatic ring =CH-:4|>CH-:5|-CH2-:10|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>C<:1|-COO:5|two fused rings >C=:2|>C=O:5|ring =C<:2|-O-CO-:1|-NH2:2|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|-NH3:3|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C39H49N11O18;No special notes for this compound.
-594.82;7.63733;aromatic ring =CH-:4|-CH2-:12|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:5|>C=O:6|-COO:6|-O-CO-:1|two fused rings >C=:2|ring =C<:2|>C<:2|-NH3:2|-NH2:4|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-4;0;C44H54N12O21;No special notes for this compound.
-675.92;8.80454;aromatic ring =CH-:4|-CH2-:13|>CH-:7|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>C=O:7|-COO:7|-O-CO-:1|two fused rings >C=:2|ring =C<:2|>C<:2|-NH2:7|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-7;0;C49H58N13O24;No special notes for this compound.
-96.93;6.32852;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|-NH2:1|-NH-:2|ring -NH-:1|ring =N-:3|-OH:1|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C19H19N7O6;No special notes for this compound.
-499.16;7.41821;aromatic ring =CH-:4|>CH-:5|-CH2-:10|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>C<:1|-COO:5|two fused rings >C=:2|>C=O:5|-O-CO-:1|-NH2:2|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|-NH3:3|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C39H47N11O18;No special notes for this compound.
-589.97;7.99441;aromatic ring =CH-:4|-CH2-:12|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>CH-:5|>C=O:6|-COO:6|-O-CO-:1|two fused rings >C=:2|>C<:2|-NH3:2|-NH2:4|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-4;0;C44H52N12O21;No special notes for this compound.
-671.07;9.11601;aromatic ring =CH-:4|-CH2-:13|>CH-:7|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>C=O:7|-COO:7|-O-CO-:1|two fused rings >C=:2|>C<:2|-NH2:7|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-7;0;C49H56N13O24;No special notes for this compound.
-132.58;6.16807;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|-CH=O:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|ring -NH-:2|ring =N-:2|-OH:1|amide:2|-NH-:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H21N7O7;No special notes for this compound.
-101.78;5.87099;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|-NH-:2|ring -NH-:2|ring =N-:2|-OH:1|amide:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C19H21N7O6;No special notes for this compound.
-394.55;2.93942;-CH3:1|ring -CH<:5|-OH:3|-OPO3:1|ring -O-:1|Origin:1|-1;0;C6H11O8PH;No special notes for this compound.
-636.85;7.35121;-CH3:1|-CH2-:1|ring =CH-:1|ring -CH<:9|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C16H23N5O15P2;No special notes for this compound.
-126.94;6.40539;-CH2-:2|=CH-:1|>CH-:1|-COO:2|-NH2:1|=N-:1|Origin:1|-2;0;C6H8N2O4;No special notes for this compound.
-94.76;6.4862;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|=CH-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|=NH:1|-NH2:1|-NH-:2|ring -NH-:1|ring =N-:2|ring -N<:1|-OH:1|amide:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H22N8O6;No special notes for this compound.
-84.81;6.24708;aromatic ring =CH-:4|-CH2-:2|ring -CH2-:2|ring =CH-:1|aromatic ring =C<:2|two fused rings >CH-:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|ring -NH-:1|ring =N-:2|ring -N<:1|two fused rings =N<:1|-OH:1|amide:1|-NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C20H20N7O6;No special notes for this compound.
-182.05;2.99727;-CH3:1|ring -CH<:5|-OH:4|ring -O-:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-182.05;2.99727;-CH3:1|ring -CH<:5|-OH:4|ring -O-:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-182.05;2.99727;-CH3:1|ring -CH<:5|-OH:4|ring -O-:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-636.85;7.35121;-CH3:1|-CH2-:1|ring =CH-:1|ring -CH<:9|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C16H23N5O15P2;No special notes for this compound.
-516.3;5.48627;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O11P2H;No special notes for this compound.
-50.42;2.72505;-CH3:1|-CH2-:15|>CH-:1|>C=O:1|-NH3:1|-OH:1|Origin:1|1;0;C18H38NO2;No special notes for this compound.
-58.44;2.78706;-CH3:1|-CH2-:15|>CH-:2|-NH3:1|-OH:2|Origin:1|1;0;C18H40NO2;No special notes for this compound.
-310.26;1.07291;-CO-OPO3-:1|amide:1|-NH2:1|Origin:1|-1;0;CH3NO5P;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-430.78;3.01132;-CH2-:1|ring -CH<:5|-OH:4|-OPO3:1|ring -O-:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-18.97;1;NH4:1|1;0;H4N;No special notes for this compound.
-428.52;2.48334;-CH2-:1|ring -CH<:4|ring -O-CO-:1|-OH:3|-OPO3:1|Origin:1|-1;0;C6H9O9PH;No special notes for this compound.
-121.69;1.21334;-CH2-:2|>CH-:1|>C=O:1|-COO:1|-NH3:1|amide:1|-NH2:1|Origin:1|0;0;C5H10N2O3;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-535.24;9.05014;-CH2-:3|ring -CH<:15|-OH:11|ring -O-:3|-O-:2|Origin:1|0;0;C18H32O16;No special notes for this compound.
-206.402;1.58182;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-SO3:1|Origin:1|-1;0;C3H6NO5S;No special notes for this compound.
-126.763;1.56581;-CH2-:2|-NH3:1|-SO3:1|Origin:1|0;0;C2H7NO3S;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-756.9;6.47247;-CH3:1|ring =CH-:2|-CH2-:2|>C=O:1|ring -CH<:9|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:3|-NH-:1|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-430.78;3.01132;-CH2-:1|ring -CH<:5|-OH:4|-OPO3:1|ring -O-:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-75.84;3.04562;-CH2-:1|-COO:1|=C<:1|=NH2:1|-NH2:1|-NH-:1|Origin:1|0;0;C3H7N3O2;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
-535.24;9.05014;-CH2-:3|ring -CH<:15|-OH:11|ring -O-:3|-O-:2|Origin:1|0;0;C18H32O16;No special notes for this compound.
-389.45;2.9236;-CH2-:2|ring -CH<:4|>C=O:1|-NH3:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|-NH-:1|Origin:1|0;0;C7H14N2O8PH;No special notes for this compound.
-417.4;3.62455;-CH2-:2|-CH=O:1|ring -CH<:4|>C=O:1|-OH:2|-OPO3:1|ring -O-:1|amide:2|-NH-:2|Origin:1|-1;0;C8H13N2O9PH;No special notes for this compound.
-358.87;2.60385;-CH2-:1|ring -CH<:4|-NH3:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|0;0;C5H11NO7PH;No special notes for this compound.
-381.6;4.3876;-CH=O:1|ring -CH<:4|=C<:1|=NH2:1|-NH-:2|-OH:2|-OPO3:1|ring -O-:1|-CH2-:2|amide:1|Origin:1|0;0;C8H15N3O8PH;No special notes for this compound.
-297.44;3.90784;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|-NH2:1|ring =NH-:1|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:1|0;0;C8H13N3O7PH;No special notes for this compound.
-230.23;3.79601;aromatic ring =CH-:4|=CH-:2|-CH2-:1|aromatic ring =C<:2|ring -CH<:5|-COO:1|-OH:4|-O-:1|ring -O-:1|Origin:1|OCCC:1|CCCC:1|-1;0;C15H17O8;No special notes for this compound.
-71.75;2.2001;aromatic ring =CH-:4|=CH-:2|aromatic ring =C<:2|-COO:1|-OH:1|Origin:1|OCCC:1|CCCC:1|-1;0;C9H7O3;No special notes for this compound.
-116.32;0.688264;-CH3:1|>C=O:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C4H7NO3;No special notes for this compound.
-860.42;7.15314;-CH3:2|-CH2-:9|ring =CH-:2|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C26H37N7O19P3SH;No special notes for this compound.
-690.15;5.17827;ring -CH2-:1|-CH2-:1|ring =C<:2|>CH-:2|two fused rings >C=:2|ring >C=O:1|-NH2:1|ring -NH-:2|ring =N-:2|-OH:2|-OPO3:1|-OPO2-:2|Origin:1|OCCC:1|OCNC:1|CCNC:1|-3;0;C9H12N5O13P3H;No special notes for this compound.
-724.3;5.50253;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O14P3H;No special notes for this compound.
-690.15;5.17827;ring -CH2-:1|-CH2-:1|ring =C<:2|>CH-:2|two fused rings >C=:2|ring >C=O:1|-NH2:1|ring -NH-:2|ring =N-:2|-OH:2|-OPO3:1|-OPO2-:2|Origin:1|OCCC:1|OCNC:1|CCNC:1|-3;0;C9H12N5O13P3H;No special notes for this compound.
-83.9;1;formate:1|-1;0;CHO2;No special notes for this compound.
-190.374;2.07262;-CH2-:3|>CH-:2|>C=O:1|-COO:2|-NH3:1|-SH:1|amide:1|-NH-:1|Origin:1|-1;0;C8H13N2O5S;No special notes for this compound.
-194.9;1.60347;-CH3:1|-CH2-:2|>CH-:2|>C=O:1|-COO:2|-NH3:1|amide:1|-NH-:1|Origin:1|-1;0;C8H13N2O5;No special notes for this compound.
-110.12;1.78034;ring -CH2-:2|ring -CH<:1|ring >C=O:1|-COO:1|amide:1|ring -NH-:1|Origin:1|-1;0;C5H6NO3;No special notes for this compound.
-87.92;0.586607;-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
28.4;5.0286;ring =CH-:1|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H5N5O;No special notes for this compound.
-27.73;5.34182;ring =CH-:1|two fused rings >C=:2|ring >C=O:2|ring =N-:1|ring -NH-:3|amide:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C5H4N4O2;No special notes for this compound.
-132.58;6.16807;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|-CH=O:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|ring -NH-:2|ring =N-:2|-OH:1|amide:2|-NH-:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H21N7O7;No special notes for this compound.
-164.13;0.75351;-CH2-:2|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C5H8NO4;No special notes for this compound.
-499.16;7.41821;aromatic ring =CH-:4|>CH-:5|-CH2-:10|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>C<:1|-COO:5|two fused rings >C=:2|>C=O:5|-O-CO-:1|-NH2:2|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|-NH3:3|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C39H47N11O18;No special notes for this compound.
-96.93;6.32852;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|-NH2:1|-NH-:2|ring -NH-:1|ring =N-:3|-OH:1|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C19H19N7O6;No special notes for this compound.
-504.01;7.03194;aromatic ring =CH-:4|>CH-:5|-CH2-:10|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>C<:1|-COO:5|two fused rings >C=:2|>C=O:5|ring =C<:2|-O-CO-:1|-NH2:2|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|-NH3:3|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C39H49N11O18;No special notes for this compound.
-101.78;5.87099;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|-NH-:2|ring -NH-:2|ring =N-:2|-OH:1|amide:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C19H21N7O6;No special notes for this compound.
-589.97;7.99441;aromatic ring =CH-:4|-CH2-:12|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>CH-:5|>C=O:6|-COO:6|-O-CO-:1|two fused rings >C=:2|>C<:2|-NH3:2|-NH2:4|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-4;0;C44H52N12O21;No special notes for this compound.
-594.82;7.63733;aromatic ring =CH-:4|-CH2-:12|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:5|>C=O:6|-COO:6|-O-CO-:1|two fused rings >C=:2|ring =C<:2|>C<:2|-NH3:2|-NH2:4|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-4;0;C44H54N12O21;No special notes for this compound.
-671.07;9.11601;aromatic ring =CH-:4|-CH2-:13|>CH-:7|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>C=O:7|-COO:7|-O-CO-:1|two fused rings >C=:2|>C<:2|-NH2:7|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-7;0;C49H56N13O24;No special notes for this compound.
-675.92;8.80454;aromatic ring =CH-:4|-CH2-:13|>CH-:7|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>C=O:7|-COO:7|-O-CO-:1|two fused rings >C=:2|ring =C<:2|>C<:2|-NH2:7|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-7;0;C49H58N13O24;No special notes for this compound.
-132.58;6.16807;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|-CH=O:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|ring -NH-:2|ring =N-:2|-OH:1|amide:2|-NH-:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H21N7O7;No special notes for this compound.
-164.13;0.75351;-CH2-:2|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C5H8NO4;No special notes for this compound.
-499.16;7.41821;aromatic ring =CH-:4|>CH-:5|-CH2-:10|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>C<:1|-COO:5|two fused rings >C=:2|>C=O:5|-O-CO-:1|-NH2:2|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|-NH3:3|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C39H47N11O18;No special notes for this compound.
-96.93;6.32852;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|-NH2:1|-NH-:2|ring -NH-:1|ring =N-:3|-OH:1|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C19H19N7O6;No special notes for this compound.
-504.01;7.03194;aromatic ring =CH-:4|>CH-:5|-CH2-:10|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>C<:1|-COO:5|two fused rings >C=:2|>C=O:5|ring =C<:2|-O-CO-:1|-NH2:2|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|-NH3:3|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C39H49N11O18;No special notes for this compound.
-101.78;5.87099;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|-NH-:2|ring -NH-:2|ring =N-:2|-OH:1|amide:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C19H21N7O6;No special notes for this compound.
-589.97;7.99441;aromatic ring =CH-:4|-CH2-:12|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>CH-:5|>C=O:6|-COO:6|-O-CO-:1|two fused rings >C=:2|>C<:2|-NH3:2|-NH2:4|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-4;0;C44H52N12O21;No special notes for this compound.
-594.82;7.63733;aromatic ring =CH-:4|-CH2-:12|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>CH-:5|>C=O:6|-COO:6|-O-CO-:1|two fused rings >C=:2|ring =C<:2|>C<:2|-NH3:2|-NH2:4|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-4;0;C44H54N12O21;No special notes for this compound.
-671.07;9.11601;aromatic ring =CH-:4|-CH2-:13|>CH-:7|ring -CH2-:1|aromatic ring =C<:2|ring =C<:3|>C=O:7|-COO:7|-O-CO-:1|two fused rings >C=:2|>C<:2|-NH2:7|-NH-:1|ring -NH-:1|ring =N-:3|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-7;0;C49H56N13O24;No special notes for this compound.
-675.92;8.80454;aromatic ring =CH-:4|-CH2-:13|>CH-:7|ring -CH2-:1|aromatic ring =C<:2|ring -CH<:1|>C=O:7|-COO:7|-O-CO-:1|two fused rings >C=:2|ring =C<:2|>C<:2|-NH2:7|-NH-:1|ring -NH-:2|ring =N-:2|-OH:1|amide:1|-N<:1|Origin:1|OCCC:1|heteroaromatic:1|-7;0;C49H58N13O24;No special notes for this compound.
-439.18;1.11211;-CH3:2|=CH-:1|-CH2-:1|=C<:1|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C5H9O7P2H;No special notes for this compound.
-439.84;1.15838;=CH2:1|-CH3:1|-CH2-:2|=C<:1|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C5H9O7P2H;No special notes for this compound.
-411.09;2.07043;-CH3:3|-CH2-:3|=CH-:2|=C<:2|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C10H17O7P2H;No special notes for this compound.
-383;3.0641;-CH3:4|-CH2-:5|=CH-:3|=C<:3|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C15H25O7P2H;No special notes for this compound.
-354.91;4.0673;-CH3:5|-CH2-:7|=CH-:4|=C<:4|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C20H33O7P2H;No special notes for this compound.
-223.81;5.77392;-CH3:1|-CH2-:12|=CH-:8|>CH-:4|>C=O:2|-COO:3|-NH3:1|-OH:1|-S-:1|amide:2|-NH-:2|Origin:1|CCCC:2|-2;0;C30H45N3O9S;No special notes for this compound.
-164.13;0.75351;-CH2-:2|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C5H8NO4;No special notes for this compound.
-116.83;5.10439;-CH3:1|-CH2-:10|=CH-:8|>CH-:3|-COO:2|>C=O:1|-NH3:1|-OH:1|-S-:1|amide:1|-NH-:1|Origin:1|CCCC:2|-1;0;C25H39N2O6S;No special notes for this compound.
-116.18;0.887983;-CH2-:2|>CH-:1|-OH:3|Origin:1|0;0;C3H8O3;No special notes for this compound.
-328.68;0.756384;-CH2-:2|>CH-:1|-OH:2|-OPO3:1|Origin:1|-1;0;C3H7O6PH;No special notes for this compound.
-116.18;0.887983;-CH2-:2|>CH-:1|-OH:3|Origin:1|0;0;C3H8O3;No special notes for this compound.
-328.68;0.756384;-CH2-:2|>CH-:1|-OH:2|-OPO3:1|Origin:1|-1;0;C3H7O6PH;No special notes for this compound.
-21.54;3.26854;-CH2-:4|ring -CH2-:2|ring -CH<:1|>C=O:1|ring -S-:2|amide:1|-NH2:1|Origin:1|0;0;C8H15NOS2;No special notes for this compound.
-22.464;2.57272;-CH2-:7|>CH-:1|>C=O:1|-NH3:1|-SH:1|-S-:1|amide:1|-NH2:1|Origin:1|1;0;C9H21N2OS2;No special notes for this compound.
-27.348;2.9543;-CH2-:6|>CH-:1|>C=O:1|-SH:2|amide:1|-NH2:1|Origin:1|0;0;C8H17NOS2;No special notes for this compound.
-81.46;6.18798;aromatic ring =CH-:4|-CH2-:2|ring -CH2-:3|aromatic ring =C<:2|two fused rings >CH-:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|ring -NH-:1|ring =N-:2|ring -N<:1|two fused rings -N<:1|-OH:1|amide:1|-NH-:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H21N7O6;No special notes for this compound.
-630.29;7.16375;-CH3:1|-CH2-:1|ring =CH-:1|ring -CH<:8|two fused rings >C=:2|ring >C=O:2|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C16H21N5O15P2;No special notes for this compound.
-430.78;3.01132;-CH2-:1|ring -CH<:5|-OH:4|-OPO3:1|ring -O-:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-308.3;5.48084;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8PH;No special notes for this compound.
-364.43;5.56989;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:2|ring =N-:1|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C10H11N4O9PH;No special notes for this compound.
-210.31;2.09167;-CH3:1|-CH=O:1|-CH2-:1|>C=O:1|>CH-:4|-OH:4|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-79.18;1.83511;-CH3:1|-CH2-:1|-COO:1|-NH2-:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-320.66;0.646196;-CH2-:2|>C=O:1|-OH:1|-OPO3:1|Origin:1|-1;0;C3H5O6PH;No special notes for this compound.
NONE;NONE;-CH2-:1|>C=O:1|-COO:1|-Oneg:1|>S=O:1|Origin:1|OCCO:1|-2;0;C3H2O5S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
-108.164;1.40059;-CH2-:1|>C=O:1|-COO:1|-SH:1|Origin:1|OCCO:1|-1;0;C3H3O3S;No special notes for this compound.
-202.17;0.905364;-CH2-:1|>CH-:2|-COO:2|-NH3:1|-OH:1|Origin:1|-1;0;C5H8NO5;No special notes for this compound.
-226.94;0.805399;-CH2-:1|>CH-:1|>C=O:1|-COO:2|-OH:1|Origin:1|OCCO:1|-2;0;C5H4O6;No special notes for this compound.
-231.172;1.58695;-CH2-:1|>C=O:1|-COO:1|-SO3:1|Origin:1|OCCO:1|-2;0;C3H2O6S;No special notes for this compound.
-75.82;1.6589;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C9H7O3;No special notes for this compound.
-115.3;1.80698;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|>C=O:1|-COO:1|-OH:1|Origin:1|OCCO:1|-1;0;C9H7O4;No special notes for this compound.
NONE;NONE;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-Oneg:1|>S=O:1|Origin:1|-1;0;C3H6NO4S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;-CH2-:1|>C=O:1|-COO:1|-Oneg:1|>S=O:1|Origin:1|OCCO:1|-2;0;C3H2O5S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
-83.394;1.39478;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-SH:1|Origin:1|0;0;C3H7NO2S;No special notes for this compound.
-108.164;1.40059;-CH2-:1|>C=O:1|-COO:1|-SH:1|Origin:1|OCCO:1|-1;0;C3H3O3S;No special notes for this compound.
-226.94;0.805399;-CH2-:1|>CH-:1|>C=O:1|-COO:2|-OH:1|Origin:1|OCCO:1|-2;0;C5H4O6;No special notes for this compound.
-206.402;1.58182;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-SO3:1|Origin:1|-1;0;C3H6NO5S;No special notes for this compound.
-231.172;1.58695;-CH2-:1|>C=O:1|-COO:1|-SO3:1|Origin:1|OCCO:1|-2;0;C3H2O6S;No special notes for this compound.
-51.05;1.65399;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C9H11NO2;No special notes for this compound.
-75.82;1.6589;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C9H7O3;No special notes for this compound.
-90.53;1.80248;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C9H11NO3;No special notes for this compound.
-115.3;1.80698;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|>C=O:1|-COO:1|-OH:1|Origin:1|OCCO:1|-1;0;C9H7O4;No special notes for this compound.
-220.954;3.0881;-CH2-:4|>CH-:2|>C=O:2|-COO:2|-NH3:1|-SH:1|amide:2|-NH-:2|Origin:1|-1;0;C10H16N3O6S;No special notes for this compound.
-434.73;6.11829;-CH2-:8|>CH-:4|>C=O:4|-COO:4|-NH3:2|-S-S-:1|amide:4|-NH-:4|Origin:1|-2;0;C20H30N6O12S2;No special notes for this compound.
-220.954;3.0881;-CH2-:4|>CH-:2|>C=O:2|-COO:2|-NH3:1|-SH:1|amide:2|-NH-:2|Origin:1|-1;0;C10H16N3O6S;No special notes for this compound.
-32.05;1;H2O2:1|0;0;H2O2;No special notes for this compound.
-434.73;6.11829;-CH2-:8|>CH-:4|>C=O:4|-COO:4|-NH3:2|-S-S-:1|amide:4|-NH-:4|Origin:1|-2;0;C20H30N6O12S2;No special notes for this compound.
-111.04;0.539281;-CH=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C2HO3;No special notes for this compound.
-148.92;0.638106;-CH2-:1|>C=O:1|-COO:1|-OH:1|Origin:1|OCCO:1|-1;0;C3H3O4;No special notes for this compound.
-159.4;0.654042;-CH2-:1|>CH-:1|-COO:1|-OH:2|Origin:1|-1;0;C3H5O4;No special notes for this compound.
-197.74;2.2232;ring -CH<:1|ring -O-CO-:1|ring >C=O:2|>CH-:1|-CH2-:1|-OH:2|Origin:1|OCCO:2|0;0;C6H6O6;No special notes for this compound.
-209.22;2.06423;-CH2-:1|>CH-:1|ring >C=O:1|ring -CH<:2|ring -O-CO-:1|-OH:3|Origin:1|0;0;C6H8O6;No special notes for this compound.
-434.73;6.11829;-CH2-:8|>CH-:4|>C=O:4|-COO:4|-NH3:2|-S-S-:1|amide:4|-NH-:4|Origin:1|-2;0;C20H30N6O12S2;No special notes for this compound.
26.13;5.3497;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-COO:1|ring >C<:1|Origin:1|OCCC:1|CCCC:4|-1;0;C20H27O2;No special notes for this compound.
26.13;5.3497;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-COO:1|ring >C<:1|Origin:1|OCCC:1|CCCC:4|-1;0;C20H27O2;No special notes for this compound.
-197.26;1.64241;=CH-:2|-CH2-:2|>C=O:2|-COO:2|Origin:1|OCCC:2|-2;0;C8H6O6;No special notes for this compound.
-268.46;5.36533;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O7PH;No special notes for this compound.
-476.46;5.37088;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O10P2H;No special notes for this compound.
-261.5;2.99756;ring -CH<:5|-COO:1|-OH:4|ring -O-:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-212.63;3.26946;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:4|ring -O-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-428.52;2.48334;-CH2-:1|ring -CH<:4|ring -O-CO-:1|-OH:3|-OPO3:1|Origin:1|-1;0;C6H9O9PH;No special notes for this compound.
-481.16;1.64179;-CH2-:1|>CH-:4|-COO:1|-OH:4|-OPO3:1|Origin:1|-2;0;C6H10O10PH;No special notes for this compound.
-88.47;2.24371;aromatic ring =CH-:3|aromatic ring =C<:3|-COO:1|-NH2:1|-OH:1|Origin:1|OCCC:1|-1;0;C7H6NO3;No special notes for this compound.
-820.82;7.1671;-CH3:4|-CH2-:6|ring =CH-:2|>CH-:3|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C26H40N7O18P3SH;No special notes for this compound.
-736.91;7.39919;-CH3:5|=CH2:1|-CH2-:7|=CH-:1|ring =CH-:2|>CH-:2|=C<:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C31H46N7O17P3SH;No special notes for this compound.
-795.2;7.33905;-CH3:5|=CH2:1|-CH2-:7|ring =CH-:2|>CH-:4|=C<:1|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C31H48N7O18P3SH;No special notes for this compound.
-736.91;7.39919;-CH3:5|=CH2:1|-CH2-:7|=CH-:1|ring =CH-:2|>CH-:2|=C<:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C31H46N7O17P3SH;No special notes for this compound.
-820.44;7.13522;-CH3:2|-CH2-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C24H36N7O18P3SH;No special notes for this compound.
-820.63;7.13914;-CH3:3|-CH2-:7|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H38N7O18P3SH;No special notes for this compound.
-291.21;3.4898;-CH3:1|-CH2-:4|>CH-:3|>C=O:3|-COO:2|-NH3:1|-OH:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C13H20N3O8S;No special notes for this compound.
-122.98;0.378977;-CH2-:1|-COO:1|-OH:1|Origin:1|-1;0;C2H3O3;No special notes for this compound.
-161;1;oxalate:1|-2;0;C2O4;No special notes for this compound.
-805.77;6.17977;ring =CH-:2|-CH2-:1|ring -CH<:9|ring >C=O:2|-COO:1|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C15H19N2O18P2;No special notes for this compound.
-313.07;7.65829;-CH2-:5|ring -CH2-:1|ring =CH-:2|two fused rings >CH-:2|ring -CH<:5|-O-CO-:1|two fused rings >C=:2|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO2-:1|ring -O-:1|ring -S-:1|amide:2|ring -NH-:2|Origin:1|heteroaromatic:2|-1;0;C20H27N7O9PS;No special notes for this compound.
-313.07;7.65829;-CH2-:5|ring -CH2-:1|ring =CH-:2|two fused rings >CH-:2|ring -CH<:5|-O-CO-:1|two fused rings >C=:2|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO2-:1|ring -O-:1|ring -S-:1|amide:2|ring -NH-:2|Origin:1|heteroaromatic:2|-1;0;C20H27N7O9PS;No special notes for this compound.
-212.63;3.26946;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:4|ring -O-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-688.07;12.069;-CH3:1|-CH2-:4|>C=O:1|ring -CH<:20|-OH:13|ring -O-:4|-O-:3|amide:1|-NH-:1|Origin:1|0;0;C26H45NO21;No special notes for this compound.
-128.84;2.14171;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|-COO:1|-OH:2|Origin:1|-1;0;C8H7O4;No special notes for this compound.
-121.55;0.533651;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C4H7O3;No special notes for this compound.
-820.44;7.13522;-CH3:2|-CH2-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C24H36N7O18P3SH;No special notes for this compound.
-121.36;0.485932;-CH2-:2|-COO:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-183.03;3.02003;-CH2-:1|ring -CH<:5|-NH3:1|-OH:4|ring -O-:1|Origin:1|1;0;C6H14NO5;No special notes for this compound.
-219.17;2.71119;-CH2-:2|ring -CH<:3|ring >C<:1|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-479.5;12.4444;-CH2-:16|ring =CH-:1|ring =C<:15|-COO:8|ring -NH-:4|-OH:1|Origin:1|heteroaromatic:4|-8;0;C40H38N4O17;No special notes for this compound.
-900.07;7.22938;-CH3:3|-CH2-:8|ring =CH-:2|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C27H39N7O20P3SH;No special notes for this compound.
-113.53;0.507192;-CH3:1|-CH2-:1|>C=O:1|-COO:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-900.07;7.22938;-CH3:3|-CH2-:8|ring =CH-:2|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C27H39N7O20P3SH;No special notes for this compound.
-157.77;0.991745;-CH3:1|-CH2-:3|-COO:1|>C<:1|-OH:2|Origin:1|-1;0;C6H11O4;No special notes for this compound.
-736.82;8.51575;ring =CH-:5|ring -CH2-:1|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|ring -N<:2|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C21H26N7O17P3H;No special notes for this compound.
-157.77;0.991745;-CH3:1|-CH2-:3|-COO:1|>C<:1|-OH:2|Origin:1|-1;0;C6H11O4;No special notes for this compound.
-742.09;8.69413;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H25N7O17P3H;No special notes for this compound.
-900.07;7.22938;-CH3:3|-CH2-:8|ring =CH-:2|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C27H39N7O20P3SH;No special notes for this compound.
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:4|unlabeled atoms:22|ring =C<:8|-COO:2|Origin:1|CCCN:4|CCNC:2|CCCC:8|heteroaromatic:1|-2;0;C34H32N4O4;Formation energy not estimated due to the presence of 22 atoms that could not be assigned to any of the existing set of structural groups. 
-28.6568;1;cmonox:1|0;0;CO;No special notes for this compound.
-18.85;1;Fe2:1|2;0;Fe;No special notes for this compound.
-801.95;7.8289;-CH3:7|-CH2-:15|ring =CH-:2|>CH-:6|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H70N7O18P3SH;No special notes for this compound.
-784.18;7.01356;-CH3:2|-CH2-:6|ring =CH-:2|-CH=O:1|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C22H32N7O17P3SH;No special notes for this compound.
-13.75;2.30033;-CH3:5|-CH2-:9|-CH=O:1|>CH-:4|Origin:1|0;0;C19H38O;No special notes for this compound.
-89.36;1.73252;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|-COO:1|-OH:1|Origin:1|-1;0;C8H7O3;No special notes for this compound.
23.12;5.03533;ring =CH-:2|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H4N4O;No special notes for this compound.
-124.22;13.6793;-CH3:2|ring -CH2-:7|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:2|two fused rings >CH-:3|>C=O:1|two fused rings >C<:2|ring >C<:1|-OH:2|Origin:1|OCCC:1|0;0;C21H28O5;No special notes for this compound.
-130.78;13.6603;-CH3:2|ring -CH2-:7|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|>C=O:1|two fused rings >C<:2|ring >C<:1|-OH:3|Origin:1|OCCC:1|0;0;C21H30O5;No special notes for this compound.
52.75;13.8514;-CH3:5|-CH2-:2|=CH-:1|ring -CH2-:9|=C<:1|>CH-:1|two fused rings >CH-:2|ring >C=O:1|two fused rings >C=:2|ring -CH<:1|two fused rings >C<:2|Origin:1|0;0;C27H42O;No special notes for this compound.
-852.2;16.1877;-CH3:6|-CH2-:8|ring -CH2-:8|ring =CH-:2|>CH-:3|two fused rings >CH-:4|ring -CH<:7|>C=O:4|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C48H74N7O20P3SH;No special notes for this compound.
-892.04;16.1788;-CH3:6|-CH2-:8|ring -CH2-:7|ring =CH-:2|>CH-:3|two fused rings >CH-:4|ring -CH<:8|>C=O:4|two fused rings >C=:2|ring =C<:1|>C<:1|two fused rings >C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C48H74N7O21P3SH;No special notes for this compound.
-63.28;13.629;-CH3:2|ring =CH-:1|ring -CH2-:7|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:2|-OH:2|Origin:1|0;0;C19H28O3;No special notes for this compound.
-16.98;8.64987;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:1|-OH:1|Origin:1|0;0;C18H22O2;No special notes for this compound.
-23.54;8.65195;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:1|-OH:2|Origin:1|0;0;C18H24O2;No special notes for this compound.
-20.55;13.7566;-CH3:3|ring =CH-:1|ring -CH2-:8|>C=O:1|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C21H32O2;No special notes for this compound.
-59.72;13.7689;-CH3:3|ring =CH-:1|ring -CH2-:8|>C=O:1|two fused rings >C=:1|ring -CH<:1|two fused rings >CH-:3|two fused rings >C<:2|ring >C<:1|-OH:2|Origin:1|0;0;C21H32O3;No special notes for this compound.
-54.71;13.7759;-CH3:3|ring -CH2-:8|ring =CH-:1|>C=O:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|two fused rings >C<:2|ring >C<:1|-OH:1|Origin:1|OCCC:1|0;0;C21H30O3;No special notes for this compound.
-279.02;0.955217;-CH2-:1|>CH-:2|-COO:3|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
-279.02;0.955217;-CH2-:1|>CH-:2|-COO:3|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
-188.9;0.764221;-CH2-:2|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C5H4O5;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-258.18;1.48407;-CH2-:1|>CH-:3|>C=O:1|-COO:1|-OH:4|Origin:1|OCCO:1|-1;0;C6H9O7;No special notes for this compound.
-1702.96;3.22776;ring -CH<:6|-OPO3:6|-OPO2-:1|Origin:1|-7;0;C6H6O27P7H6;No special notes for this compound.
-1494.96;3.21853;ring -CH<:6|-OPO3:6|Origin:1|-6;0;C6H6O24P6H6;No special notes for this compound.
-1490.46;3.06098;ring -CH<:6|-OPO3:5|-OPO2-:1|-OH:1|Origin:1|-6;0;C6H7O24P6H5;No special notes for this compound.
-1282.46;3.05124;ring -CH<:6|-OH:1|-OPO3:5|Origin:1|-5;0;C6H7O21P5H5;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-1490.46;3.06098;ring -CH<:6|-OPO3:5|-OPO2-:1|-OH:1|Origin:1|-6;0;C6H7O24P6H5;No special notes for this compound.
-1282.46;3.05124;ring -CH<:6|-OH:1|-OPO3:5|Origin:1|-5;0;C6H7O21P5H5;No special notes for this compound.
-1702.96;3.22776;ring -CH<:6|-OPO3:6|-OPO2-:1|Origin:1|-7;0;C6H6O27P7H6;No special notes for this compound.
-1494.96;3.21853;ring -CH<:6|-OPO3:6|Origin:1|-6;0;C6H6O24P6H6;No special notes for this compound.
-432.46;2.89952;ring -CH<:6|-OH:5|-OPO3:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-432.46;2.89952;ring -CH<:6|-OH:5|-OPO3:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-432.46;2.89952;ring -CH<:6|-OH:5|-OPO3:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-152.66;2.58004;aromatic ring =CH-:3|-CH2-:1|-CH=O:1|aromatic ring =C<:3|>CH-:1|>C=O:1|-COO:1|-NH3:1|-OH:1|amide:1|-NH-:1|Origin:1|OCCC:1|0;0;C11H12N2O5;No special notes for this compound.
-87.97;3.50282;-CH3:2|aromatic ring =CH-:3|-CH2-:2|-CH=O:1|>C=O:2|aromatic ring =C<:3|-O-:1|amide:2|-NH-:2|Origin:1|OCCC:1|0;0;C13H16N2O4;No special notes for this compound.
-73.02;2.57025;aromatic ring =CH-:3|-CH2-:2|-CH=O:1|aromatic ring =C<:3|>C=O:1|-NH3:1|-OH:1|amide:1|-NH-:1|Origin:1|OCCC:1|1;0;C10H13N2O3;No special notes for this compound.
23.71;3.59815;-CH3:1|aromatic ring =CH-:3|-CH2-:2|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|-NH2-:1|ring -NH-:1|-OH:1|Origin:1|heteroaromatic:1|1;0;C11H15N2O;No special notes for this compound.
-857.46;2.86358;ring -CH<:6|-OH:3|-OPO3:3|Origin:1|-3;0;C6H9O15P3H3;No special notes for this compound.
-644.96;2.8529;ring -CH<:6|-OH:4|-OPO3:2|Origin:1|-2;0;C6H10O12P2H2;No special notes for this compound.
-644.96;2.8529;ring -CH<:6|-OH:4|-OPO3:2|Origin:1|-2;0;C6H10O12P2H2;No special notes for this compound.
-857.46;2.86358;ring -CH<:6|-OH:3|-OPO3:3|Origin:1|-3;0;C6H9O15P3H3;No special notes for this compound.
-1069.96;2.93095;ring -CH<:6|-OH:2|-OPO3:4|Origin:1|-4;0;C6H8O18P4H4;No special notes for this compound.
-1069.96;2.93095;ring -CH<:6|-OH:2|-OPO3:4|Origin:1|-4;0;C6H8O18P4H4;No special notes for this compound.
-1069.96;2.93095;ring -CH<:6|-OH:2|-OPO3:4|Origin:1|-4;0;C6H8O18P4H4;No special notes for this compound.
-857.46;2.86358;ring -CH<:6|-OH:3|-OPO3:3|Origin:1|-3;0;C6H9O15P3H3;No special notes for this compound.
-780.43;5.59123;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:2|ring =N-:1|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|-3;0;C10H11N4O15P3H;No special notes for this compound.
-689.74;5.39377;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H11N4O13P3H;No special notes for this compound.
-273.74;5.37164;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N4O7PH;No special notes for this compound.
-729.58;5.50868;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H11N4O14P3H;No special notes for this compound.
-1069.96;2.93095;ring -CH<:6|-OH:2|-OPO3:4|Origin:1|-4;0;C6H8O18P4H4;No special notes for this compound.
-762.53;7.16843;-CH3:4|-CH2-:6|=CH-:1|ring =CH-:2|=C<:1|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C26H38N7O17P3SH;No special notes for this compound.
-180.95;2.44897;ring -O-:1|ring -CH2-:1|ring -CH<:2|ring >C<:1|-CH2-:1|-OH:4|Origin:1|0;0;C5H10O5;No special notes for this compound.
-217.42;1.63807;-OH:5|-CH2-:2|>CH-:3|>C=O:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-48.99;1.89101;aromatic ring =CH-:4|aromatic ring =C<:2|-COO:1|-NH2:1|Origin:1|OCCC:1|-1;0;C7H6NO2;No special notes for this compound.
-113.18;2.27998;aromatic ring =CH-:4|-CH2-:1|-CH=O:1|aromatic ring =C<:2|>CH-:1|>C=O:1|-COO:1|-NH3:1|amide:1|-NH-:1|Origin:1|OCCC:1|0;0;C11H12N2O4;No special notes for this compound.
-85.23;2.18874;aromatic ring =CH-:4|-CH=O:1|aromatic ring =C<:2|-COO:1|amide:1|-NH-:1|Origin:1|OCCC:1|-1;0;C8H6NO3;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-159.4;0.654042;-CH2-:1|>CH-:1|-COO:1|-OH:2|Origin:1|-1;0;C3H5O4;No special notes for this compound.
-118.644;1.36207;-CH2-:1|>CH-:1|-COO:1|-OH:1|-SH:1|Origin:1|-1;0;C3H5O3S;No special notes for this compound.
-121.55;0.533651;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C4H7O3;No special notes for this compound.
-161;1;oxalate:1|-2;0;C2O4;No special notes for this compound.
-116.18;0.887983;-CH2-:2|>CH-:1|-OH:3|Origin:1|0;0;C3H8O3;No special notes for this compound.
-81.46;6.18798;aromatic ring =CH-:4|-CH2-:2|ring -CH2-:3|aromatic ring =C<:2|two fused rings >CH-:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|ring -NH-:1|ring =N-:2|ring -N<:1|two fused rings -N<:1|-OH:1|amide:1|-NH-:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H21N7O6;No special notes for this compound.
70.9;5.33235;-CH3:5|=CH-:6|ring -CH2-:3|-CH2-:1|=C<:2|ring =C<:2|ring >C<:1|-OH:1|Origin:1|CCCC:4|0;0;C20H30O;No special notes for this compound.
119.31;6.4332;-CH3:8|-CH2-:10|=CH-:5|=C<:5|ring -CH<:1|ring >C<:1|ring -O-:1|Origin:1|threemember:1|0;0;C30H50O;No special notes for this compound.
-53.87;4.52771;-CH3:1|-CH2-:8|=CH-:8|>CH-:2|-COO:1|-OH:2|Origin:1|CCCC:2|-1;0;C20H31O4;No special notes for this compound.
-220.954;3.0881;-CH2-:4|>CH-:2|>C=O:2|-COO:2|-NH3:1|-SH:1|amide:2|-NH-:2|Origin:1|-1;0;C10H16N3O6S;No special notes for this compound.
6.45;5.79715;-CH3:1|-CH2-:8|=CH-:8|ring -CH<:2|-COO:1|ring -O-:1|Origin:1|CCCC:2|threemember:1|-1;0;C20H29O3;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-371.11;6.10765;-CH3:1|-CH2-:2|>C=O:1|ring -CH<:10|-OH:7|ring -O-:2|-O-:1|amide:1|-NH-:1|Origin:1|0;0;C14H25NO11;No special notes for this compound.
-688.07;12.069;-CH3:1|-CH2-:4|>C=O:1|ring -CH<:20|-OH:13|ring -O-:4|-O-:3|amide:1|-NH-:1|Origin:1|0;0;C26H45NO21;No special notes for this compound.
-371.11;6.10765;-CH3:1|-CH2-:2|>C=O:1|ring -CH<:10|-OH:7|ring -O-:2|-O-:1|amide:1|-NH-:1|Origin:1|0;0;C14H25NO11;No special notes for this compound.
-518.29;9.68438;-CH3:3|-CH2-:3|>C=O:3|ring -CH<:15|-OH:8|-O-:2|ring -O-:3|amide:3|-NH-:3|Origin:1|0;0;C24H41N3O16;No special notes for this compound.
-16.88;3.30653;aromatic ring =CH-:3|ring =CH-:2|two fused rings >C=:2|ring =C<:1|aromatic ring =C<:1|ring =N-:1|-OH:2|Origin:1|heteroaromatic:1|0;0;C9H7NO2;No special notes for this compound.
-16.32;3.29315;aromatic ring =CH-:3|ring =CH-:2|aromatic ring =C<:1|two fused rings >C=:2|ring >C=O:1|ring -NH-:1|-OH:1|Origin:1|OCCC:2|0;0;C9H7NO2;No special notes for this compound.
-35.62;1.53931;-CH3:1|-CH2-:4|>C=O:1|-NH3:1|amide:1|-NH-:1|Origin:1|1;0;C6H15N2O;No special notes for this compound.
NONE;NONE;-CH3:1|-CH2-:2|>CH-:1|-COO:1|-NH3:1|unlabeled atoms:1|Origin:1|0;0;C5H11NO2Se;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH3:1|-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:2|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|ring -O-:1|unlabeled atoms:1|Origin:1|CCCN:1|CCNC:3|2;0;C15H24N6O5Se;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
-863.85;7.09213;-CH3:3|-CH2-:6|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|-COO:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C25H35N7O19P3SH;No special notes for this compound.
-863.85;7.09213;-CH3:3|-CH2-:6|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|-COO:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C25H35N7O19P3SH;No special notes for this compound.
-241.652;1.55306;-CH2-:1|>CH-:1|-COO:1|-OH:1|-SO3:1|Origin:1|-2;0;C3H4O6S;No special notes for this compound.
-241.652;1.55306;-CH2-:1|>CH-:1|-COO:1|-OH:1|-SO3:1|Origin:1|-2;0;C3H4O6S;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
-535.24;9.05014;-CH2-:3|ring -CH<:15|-OH:11|ring -O-:3|-O-:2|Origin:1|0;0;C18H32O16;No special notes for this compound.
-377.65;5.53849;-CH2-:3|ring -CH<:8|ring >C<:1|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
-219.17;2.71119;-CH2-:2|ring -CH<:3|ring >C<:1|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:4|unlabeled atoms:22|ring =C<:8|-COO:2|Origin:1|CCCN:4|CCNC:2|CCCC:8|heteroaromatic:1|-2;0;C34H32N4O4;Formation energy not estimated due to the presence of 22 atoms that could not be assigned to any of the existing set of structural groups. 
-863.85;7.09213;-CH3:3|-CH2-:6|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|-COO:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C25H35N7O19P3SH;No special notes for this compound.
-863.66;7.08383;-CH3:2|-CH2-:7|ring =CH-:2|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C24H33N7O19P3SH;No special notes for this compound.
-863.85;7.09213;-CH3:3|-CH2-:6|ring =CH-:2|>CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|-COO:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C25H35N7O19P3SH;No special notes for this compound.
NONE;NONE;-CH3:11|-CH2-:13|aromatic ring =CH-:2|unlabeled atoms:19|ring =CH-:1|aromatic ring =C<:2|>CH-:1|ring -CH<:8|two fused rings >C=:2|>C=O:7|ring >C<:4|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|-OPO3-:1|ring -O-:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:1|0;0;C62H90N13O14P;Formation energy not estimated due to the presence of 19 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH3:11|-CH2-:13|aromatic ring =CH-:2|unlabeled atoms:19|ring =CH-:1|aromatic ring =C<:2|>CH-:1|ring -CH<:8|two fused rings >C=:2|>C=O:7|ring >C<:4|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|-OPO3-:1|ring -O-:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:1|0;0;C62H90N13O14P;Formation energy not estimated due to the presence of 19 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH3:11|-CH2-:13|aromatic ring =CH-:2|unlabeled atoms:16|ring =CH-:1|aromatic ring =C<:2|>CH-:1|ring -CH<:8|two fused rings >C=:2|>C=O:7|ring >C<:4|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|-OPO3-:1|ring -O-:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:3|heteroaromatic:1|-1;0;C62H87N13O14P;Formation energy not estimated due to the presence of 16 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH3:11|-CH2-:13|aromatic ring =CH-:2|unlabeled atoms:19|ring =CH-:1|aromatic ring =C<:2|>CH-:1|ring -CH<:8|two fused rings >C=:2|>C=O:7|ring >C<:4|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|-OPO3-:1|ring -O-:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:1|0;0;C62H90N13O14P;Formation energy not estimated due to the presence of 19 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;itriphosphate:1|-4;0;HO10P3;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: itriphosphate:1|
-32.05;1;H2O2:1|0;0;H2O2;No special notes for this compound.
-41.9;1;methanol:1|0;0;CH4O;No special notes for this compound.
-31.2;1;formaldehyde:1|0;0;CH2O;No special notes for this compound.
NONE;NONE;cyanide:1|0;0;CHN;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: cyanide:1|
NONE;NONE;WdblCdblW:1|=NH:1|WdblS:1|Origin:1|0;0;CHNS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: WdblCdblW:1|WdblS:1|
1.27;6.2403;-CH3:1|-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S-:1|Origin:1|heteroaromatic:2|0;0;C11H15N5O3S;No special notes for this compound.
-347.5;2.9773;-CH3:1|-CH2-:1|ring -CH<:4|-OH:2|-OPO3:1|ring -O-:1|-S-:1|Origin:1|-1;0;C6H11O7PSH;No special notes for this compound.
-83.9;1;formate:1|-1;0;CHO2;No special notes for this compound.
-84.81;6.24708;aromatic ring =CH-:4|-CH2-:2|ring -CH2-:2|ring =CH-:1|aromatic ring =C<:2|two fused rings >CH-:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|ring -NH-:1|ring =N-:2|ring -N<:1|two fused rings =N<:1|-OH:1|amide:1|-NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C20H20N7O6;No special notes for this compound.
-130.56;5.8443;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|-CH=O:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|-NH-:2|ring -NH-:1|ring =N-:2|-OH:1|amide:2|ring -N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H21N7O7;No special notes for this compound.
-578.27;0.976579;-CH3:1|-CH2-:3|-COO:1|>C<:1|-OH:1|-OPO3:1|-OPO2-:1|Origin:1|-3;0;C6H10O10P2H;No special notes for this compound.
-673.85;6.08627;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O13P3H;No special notes for this compound.
-465.85;6.07158;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O10P2H;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-370.27;0.945606;-CH3:1|-CH2-:3|-COO:1|>C<:1|-OH:1|-OPO3:1|Origin:1|-2;0;C6H10O7PH;No special notes for this compound.
-605.77;3.77447;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O12P2H;No special notes for this compound.
-756.9;6.47247;-CH3:1|ring =CH-:2|-CH2-:2|>C=O:1|ring -CH<:9|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:3|-NH-:1|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-425.13;3.21651;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:3|-OPO3:1|ring -O-:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9PH;No special notes for this compound.
-193.73;1.4617;-CH3:1|-CH2-:2|>C=O:1|>CH-:1|-COO:2|amide:1|-NH-:1|Origin:1|-2;0;C7H9NO5;No special notes for this compound.
-538.9;3.02951;-CH3:1|ring -CH2-:1|-CH2-:1|>C=O:1|ring -CH<:3|>CH-:2|-COO:1|ring >C<:1|-OH:4|-OPO3:1|ring -O-:1|amide:1|-NH-:1|Origin:1|-2;0;C11H17NO12PH;No special notes for this compound.
-541.9;2.11325;-CH2-:2|>CH-:5|>C=O:1|-COO:1|-OH:5|-OPO3:1|Origin:1|OCCO:1|-2;0;C9H14O12PH;No special notes for this compound.
-88.29;1;acetate:1|-1;0;C2H3O2;No special notes for this compound.
-684.46;5.38748;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O13P3H;No special notes for this compound.
-773.93;3.62938;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C9H11N2O14P3H;No special notes for this compound.
-516.3;5.48627;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O11P2H;No special notes for this compound.
-553.38;3.83865;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C9H12N3O11P2H;No special notes for this compound.
-566.34;3.54052;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C10H13N2O11P2H;No special notes for this compound.
-774.34;3.56566;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C10H13N2O14P3H;No special notes for this compound.
-476.46;5.37088;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O10P2H;No special notes for this compound.
-684.46;5.38748;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O13P3H;No special notes for this compound.
-565.93;3.60469;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O11P2H;No special notes for this compound.
-513.54;3.67184;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C9H12N3O10P2H;No special notes for this compound.
-721.54;3.69608;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-3;0;C9H12N3O13P3H;No special notes for this compound.
-426.01;5.96752;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O9P2H;No special notes for this compound.
-634.01;5.98247;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O12P3H;No special notes for this compound.
-521.58;5.49244;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H11N4O11P2H;No special notes for this compound.
-729.58;5.50868;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H11N4O14P3H;No special notes for this compound.
-481.74;5.37718;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H11N4O10P2H;No special notes for this compound.
-689.74;5.39377;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H11N4O13P3H;No special notes for this compound.
-481.74;5.37718;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H11N4O10P2H;No special notes for this compound.
-481.74;5.37718;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H11N4O10P2H;No special notes for this compound.
-689.74;5.39377;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H11N4O13P3H;No special notes for this compound.
-605.77;3.77447;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O12P2H;No special notes for this compound.
-813.77;3.79806;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C9H11N2O15P3H;No special notes for this compound.
-553.38;3.83865;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C9H12N3O11P2H;No special notes for this compound.
-566.34;3.54052;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C10H13N2O11P2H;No special notes for this compound.
-774.34;3.56566;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C10H13N2O14P3H;No special notes for this compound.
-476.46;5.37088;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O10P2H;No special notes for this compound.
-684.46;5.38748;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O13P3H;No special notes for this compound.
-565.93;3.60469;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O11P2H;No special notes for this compound.
-513.54;3.67184;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C9H12N3O10P2H;No special notes for this compound.
-721.54;3.69608;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-3;0;C9H12N3O13P3H;No special notes for this compound.
-426.01;5.96752;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O9P2H;No special notes for this compound.
-634.01;5.98247;ring -CH2-:1|-CH2-:1|ring =CH-:2|ring -CH<:3|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O12P3H;No special notes for this compound.
-521.58;5.49244;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H11N4O11P2H;No special notes for this compound.
-729.58;5.50868;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H11N4O14P3H;No special notes for this compound.
-774.34;3.56566;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C10H13N2O14P3H;No special notes for this compound.
-721.54;3.69608;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|-OPO2-:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-3;0;C9H12N3O13P3H;No special notes for this compound.
-521.58;5.49244;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H11N4O11P2H;No special notes for this compound.
-337.74;4.02412;ring =CH-:4|-CH2-:1|ring =C<:1|ring -CH<:4|>C=O:1|dbl sgl ring =N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C11H14N2O8PH;No special notes for this compound.
-529.59;8.71385;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-1;0;C21H26N7O14P2;No special notes for this compound.
-380.18;3.89751;ring =CH-:4|-CH2-:1|ring =C<:1|ring -CH<:4|-COO:1|dbl sgl ring =N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C11H12NO9PH;No special notes for this compound.
-572.03;8.60533;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|-COO:1|-NH2:1|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H24N6O15P2;No special notes for this compound.
-337.74;4.02412;ring =CH-:4|-CH2-:1|ring =C<:1|ring -CH<:4|>C=O:1|dbl sgl ring =N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C11H14N2O8PH;No special notes for this compound.
-337.74;4.02412;ring =CH-:4|-CH2-:1|ring =C<:1|ring -CH<:4|>C=O:1|dbl sgl ring =N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C11H14N2O8PH;No special notes for this compound.
-380.18;3.89751;ring =CH-:4|-CH2-:1|ring =C<:1|ring -CH<:4|-COO:1|dbl sgl ring =N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C11H12NO9PH;No special notes for this compound.
-572.03;8.60533;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|-COO:1|-NH2:1|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H24N6O15P2;No special notes for this compound.
5.55;3.01158;ring =CH-:4|ring =C<:1|>C=O:1|ring =N-:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C6H6N2O;No special notes for this compound.
11.23;3.10076;-CH3:1|ring =CH-:4|ring =C<:1|>C=O:1|dbl sgl ring =N<:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|1;0;C7H9N2O;No special notes for this compound.
NONE;NONE;-CH2-:3|>CH-:2|-COO:1|-NH3:1|-NH2:1|-NH-:1|=N-:1|unlabeled atoms:1|Origin:1|0;0;C6H14N4O3;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;NO:1|0;0;NO;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: NO:1|
-36.89;2.84018;ring =CH-:4|ring =C<:1|-COO:1|ring =N-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C6H4NO2;No special notes for this compound.
-394.12;2.63513;-CH2-:1|ring -CH<:4|-OH:3|-OPO3:1|ring -O-:1|Origin:1|-1;0;C5H9O8PH;No special notes for this compound.
-167.68;3.92517;ring =CH-:4|-CH2-:1|ring =C<:1|ring -CH<:4|-COO:1|dbl sgl ring =N<:1|-OH:3|ring -O-:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C11H13NO6;No special notes for this compound.
-125.24;4.05092;ring =CH-:4|-CH2-:1|ring =C<:1|ring -CH<:4|>C=O:1|dbl sgl ring =N<:1|-OH:3|ring -O-:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|1;0;C11H15N2O5;No special notes for this compound.
-95.8;5.50055;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:3|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O5;No special notes for this compound.
-55.96;5.37366;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O4;No special notes for this compound.
-151.93;5.58929;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:2|ring =N-:1|ring -N<:1|-OH:3|ring -O-:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C10H12N4O6;No special notes for this compound.
-36.57;13.7576;-CH3:6|-CH2-:2|=CH-:1|ring -CH2-:8|=C<:1|>CH-:1|two fused rings >C=:2|ring -CH<:2|two fused rings >CH-:2|-COO:1|two fused rings >C<:2|ring >C<:1|-OH:1|Origin:1|-1;0;C29H45O3;No special notes for this compound.
50.76;13.7403;-CH3:6|-CH2-:2|=CH-:1|ring -CH2-:8|=C<:1|>CH-:1|ring -CH<:2|two fused rings >C=:2|two fused rings >CH-:2|ring >C=O:1|two fused rings >C<:2|Origin:1|0;0;C28H44O;No special notes for this compound.
-185.27;3.79519;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:3|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C9H12N2O6;No special notes for this compound.
-345.38;3.83089;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8PH;No special notes for this compound.
-132.88;3.85903;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:3|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O5;No special notes for this compound.
-95.8;5.50055;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:3|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O5;No special notes for this compound.
-145.43;3.60883;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C9H12N2O5;No special notes for this compound.
-397.77;3.76658;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O9PH;No special notes for this compound.
-185.27;3.79519;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:3|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C9H12N2O6;No special notes for this compound.
-358.34;3.53211;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:1|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C10H13N2O8PH;No special notes for this compound.
-145.84;3.54474;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C10H14N2O5;No special notes for this compound.
-865.7;12.1703;-CH2-:2|ring =CH-:4|ring -CH<:8|two fused rings >C=:4|ring =C<:2|-NH2:2|ring =N-:6|ring -N<:2|-OH:4|-OPO3-:1|-OPO2-:3|ring -O-:2|Origin:1|heteroaromatic:4|-4;0;C20H24N10O19P4;No special notes for this compound.
-622.63;7.84531;-CH2-:2|ring =CH-:2|ring -CH<:9|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:6|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-2;0;C16H23N5O15P2;No special notes for this compound.
-622.63;7.84531;-CH2-:2|ring =CH-:2|ring -CH<:9|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:6|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-2;0;C16H23N5O15P2;No special notes for this compound.
-394.12;2.63513;-CH2-:1|ring -CH<:4|-OH:3|-OPO3:1|ring -O-:1|Origin:1|-1;0;C5H9O8PH;No special notes for this compound.
-585.97;7.59458;-CH2-:2|ring =CH-:2|ring -CH<:8|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-2;0;C15H21N5O14P2;No special notes for this compound.
-394.12;2.63513;-CH2-:1|ring -CH<:4|-OH:3|-OPO3:1|ring -O-:1|Origin:1|-1;0;C5H9O8PH;No special notes for this compound.
-187.28;0.859192;-CH2-:3|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C6H6O5;No special notes for this compound.
-123.87;2.03482;-CH2-:3|>CH-:1|-COO:1|>C=O:1|-NH3:1|amide:2|-NH2:1|-NH-:1|Origin:1|0;0;C6H13N3O3;No special notes for this compound.
-188.9;0.764221;-CH2-:2|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C5H4O5;No special notes for this compound.
-62.54;1.88794;ring -CH2-:3|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-102.38;1.72265;ring -CH2-:2|ring -CH<:2|-COO:1|ring -NH-:1|-OH:1|Origin:1|-1;0;C5H8NO3;No special notes for this compound.
-162.96;0.566107;-CH2-:2|-COO:2|Origin:1|-2;0;C4H4O4;No special notes for this compound.
-44.57;5.22731;-CH3:1|ring -CH2-:1|>CH-:2|ring -CH<:1|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring -NH-:3|ring =N-:1|-OH:2|amide:1|Origin:1|OCCC:1|CCNC:1|0;0;C9H15N5O3;No special notes for this compound.
-92.82;7.23811;-CH3:1|ring -CH2-:1|>CH-:2|ring -CH<:1|two fused rings >C=:1|ring >C=O:1|ring =C<:1|two fused rings >C<:1|-NH2:1|ring -NH-:2|ring =N-:2|-OH:3|Origin:1|OCNC:1|CCNC:1|0;0;C9H15N5O4;No special notes for this compound.
-378.85;4.01164;-CH2-:1|ring =CH-:1|ring -CH<:4|ring =C<:2|-COO:1|-NH2:1|ring =NH-:1|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C9H12N3O9PH;No special notes for this compound.
-188.54;1.70138;-CH3:2|-CH2-:3|-COO:1|>CH-:1|>C=O:1|>C<:1|-OH:2|amide:1|-NH-:1|Origin:1|-1;0;C9H16NO5;No special notes for this compound.
-188.54;1.70138;-CH3:2|-CH2-:3|-COO:1|>CH-:1|>C=O:1|>C<:1|-OH:2|amide:1|-NH-:1|Origin:1|-1;0;C9H16NO5;No special notes for this compound.
-401.04;1.6749;-CH3:2|-CH2-:3|-COO:1|>CH-:1|>C=O:1|>C<:1|-OH:1|-OPO3:1|amide:1|-NH-:1|Origin:1|-2;0;C9H15NO8PH;No special notes for this compound.
NONE;NONE;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:2|ring -NH-:1|dbl sgl ring =N<:1|-OH:3|-OPO3-:1|unlabeled atoms:3|ring -O-:1|Origin:1|CCCN:1|CCNC:3|4;0;C10H14N5O10PSe;Formation energy not estimated due to the presence of 3 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:2|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|-OPO3:1|-OPO3-:1|unlabeled atoms:3|ring -O-:1|Origin:1|CCCN:1|CCNC:3|2;0;C10H13N5O13P2Se;Formation energy not estimated due to the presence of 3 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-OH:2|unlabeled atoms:3|Origin:1|4;0;H2O4Se;Formation energy not estimated due to the presence of 3 atoms that could not be assigned to any of the existing set of structural groups. 
-177.97;1;sulfate:1|-2;0;O4S;No special notes for this compound.
-35.76;5.42014;-CH3:1|ring -CH2-:1|>CH-:2|ring -CH<:1|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring -NH-:1|ring =N-:3|-OH:2|Origin:1|OCCN:1|OCNC:1|CCNC:1|0;0;C9H13N5O3;No special notes for this compound.
-316.08;1.17946;=CH2:1|=C<:1|-COO:1|-OPO3:1|Origin:1|OCCC:1|-2;0;C3H2O6PH;No special notes for this compound.
-151.31;4.02803;-CH3:3|-CH2-:2|>N<:1|-OPO2:1|Origin:1|-1;0;C5H13NO3P;No special notes for this compound.
NONE;NONE;-CH3:3|ring =CH-:2|-CH2-:3|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|>N<:1|-OH:2|unlabeled atoms:2|-Oneg:1|-OPO3-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C14H25N4O10P2;Formation energy not estimated due to the presence of 2 atoms that could not be assigned to any of the existing set of structural groups. 
-208.01;1.02538;-CH2-:2|-NH3:1|-OPO2:1|Origin:1|-1;0;C2H7NO3P;No special notes for this compound.
NONE;NONE;ring =CH-:2|-CH2-:3|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH3:1|-NH2:1|ring =N-:1|-OH:2|-Oneg:1|unlabeled atoms:2|-OPO3-:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C11H19N4O10P2;Formation energy not estimated due to the presence of 2 atoms that could not be assigned to any of the existing set of structural groups. 
-191.87;7.59097;ring -CH2-:1|ring =CH-:2|two fused rings >CH-:2|two fused rings >C=:2|ring -CH<:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:1|ring -OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-1;0;C10H11N5O6P;No special notes for this compound.
-257.85;6.06668;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7PH;No special notes for this compound.
-242.32;7.13147;ring -CH2-:1|ring =CH-:1|two fused rings >CH-:2|two fused rings >C=:2|ring -CH<:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|ring -OPO2-:1|ring -O-:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N5O7P;No special notes for this compound.
-308.3;5.48084;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8PH;No special notes for this compound.
-242.32;7.13147;ring -CH2-:1|ring =CH-:1|two fused rings >CH-:2|two fused rings >C=:2|ring -CH<:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:1|ring -OPO2-:1|ring -O-:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N5O7P;No special notes for this compound.
-308.3;5.48084;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8PH;No special notes for this compound.
-32.18;3.32824;-CH3:1|-CH2-:2|ring =CH-:1|ring =C<:4|-NH3:1|ring =N-:1|-OH:2|Origin:1|heteroaromatic:1|1;0;C8H13N2O2;No special notes for this compound.
-244.68;3.31478;-CH3:1|-CH2-:2|ring =CH-:1|ring =C<:4|-NH3:1|ring =N-:1|-OH:1|-OPO3:1|Origin:1|heteroaromatic:1|0;0;C8H12N2O5PH;No special notes for this compound.
-272;3.3286;-CH3:1|ring =CH-:1|-CH=O:1|-CH2-:1|ring =C<:4|ring =N-:1|-OH:1|-OPO3:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C8H8NO6PH;No special notes for this compound.
-67.43;3.35277;-CH3:1|ring =CH-:1|-CH2-:2|ring =C<:4|ring =N-:1|-OH:3|Origin:1|heteroaromatic:1|0;0;C8H11NO3;No special notes for this compound.
-279.93;3.32034;-CH3:1|ring =CH-:1|-CH2-:2|ring =C<:4|ring =N-:1|-OH:2|-OPO3:1|Origin:1|heteroaromatic:1|-1;0;C8H10NO6PH;No special notes for this compound.
-66.63;7.35556;-CH3:1|-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S<:1|Origin:1|heteroaromatic:2|1;0;C15H23N6O5S;No special notes for this compound.
-76.11;6.2799;-CH2-:3|ring =CH-:2|>CH-:1|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-COO:1|-NH3:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|-S-:1|Origin:1|heteroaromatic:2|0;0;C14H20N6O5S;No special notes for this compound.
-765.53;7.74236;-CH3:7|-CH2-:15|ring =CH-:2|>CH-:5|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C40H68N7O17P3SH;No special notes for this compound.
-759.91;7.98638;-CH3:3|-CH2-:22|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H66N7O17P3SH;No special notes for this compound.
-750.19;8.54593;-CH3:3|-CH2-:28|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H78N7O17P3SH;No special notes for this compound.
-756.67;8.16206;-CH3:3|-CH2-:24|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H70N7O17P3SH;No special notes for this compound.
-638.39;9.07052;-CH3:3|-CH2-:18|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H68N7O17P3SH;No special notes for this compound.
-641.63;8.95419;-CH3:3|-CH2-:16|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H64N7O17P3SH;No special notes for this compound.
-641.63;8.95419;-CH3:3|-CH2-:16|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H64N7O17P3SH;No special notes for this compound.
-644.87;8.85027;-CH3:3|-CH2-:14|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H60N7O17P3SH;No special notes for this compound.
-619.27;9.4146;-CH3:3|-CH2-:14|=CH-:12|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H62N7O17P3SH;No special notes for this compound.
-660.75;8.72838;-CH3:3|-CH2-:20|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H70N7O17P3SH;No special notes for this compound.
-663.99;8.59308;-CH3:3|-CH2-:18|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C43H66N7O17P3SH;No special notes for this compound.
-670.47;8.36027;-CH3:3|-CH2-:14|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H58N7O17P3SH;No special notes for this compound.
-667.23;8.4702;-CH3:3|-CH2-:16|=CH-:8|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H62N7O17P3SH;No special notes for this compound.
-638.39;9.07052;-CH3:3|-CH2-:18|=CH-:10|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H68N7O17P3SH;No special notes for this compound.
-692.83;8.07373;-CH3:3|-CH2-:16|=CH-:6|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H60N7O17P3SH;No special notes for this compound.
-727.83;8.40475;-CH3:3|-CH2-:26|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H76N7O17P3SH;No special notes for this compound.
-737.55;7.88221;-CH3:3|-CH2-:20|=CH-:2|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H64N7O17P3SH;No special notes for this compound.
-616.03;9.51235;-CH3:3|-CH2-:16|=CH-:12|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C45H66N7O17P3SH;No special notes for this compound.
-746.95;8.75271;-CH3:3|-CH2-:30|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C47H82N7O17P3SH;No special notes for this compound.
-644.17;2.59596;-CH2-:2|ring -CH<:3|ring >C<:1|-OH:3|-OPO3:2|ring -O-:1|Origin:1|-2;0;C6H10O12P2H2;No special notes for this compound.
-64.07;2.47801;-CH3:1|-CH2-:14|-COO:1|Origin:1|-1;0;C16H31O2;No special notes for this compound.
-481.16;1.64179;-CH2-:1|>CH-:4|-COO:1|-OH:4|-OPO3:1|Origin:1|-2;0;C6H10O10PH;No special notes for this compound.
-394.12;2.63513;-CH2-:1|ring -CH<:4|-OH:3|-OPO3:1|ring -O-:1|Origin:1|-1;0;C5H9O8PH;No special notes for this compound.
-425.13;3.21651;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:3|-OPO3:1|ring -O-:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9PH;No special notes for this compound.
-335.48;0.425727;-CH2-:1|-COO:1|-OPO3:1|Origin:1|-2;0;C2H2O6PH;No special notes for this compound.
-361.42;0.666933;-CH2-:1|>C=O:1|-COO:1|-OPO3:1|Origin:1|OCCO:1|-2;0;C3H2O7PH;No special notes for this compound.
-763.91;7.80385;-CH3:7|-CH2-:16|ring =CH-:2|>CH-:5|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H70N7O17P3SH;No special notes for this compound.
-162.96;0.566107;-CH2-:2|-COO:2|Origin:1|-2;0;C4H4O4;No special notes for this compound.
-673.85;6.08627;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:2|ring -O-:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O13P3H;No special notes for this compound.
-465.85;6.07158;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O10P2H;No special notes for this compound.
-59.36;2.29621;ring -CH2-:4|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C6H10NO2;No special notes for this compound.
-56.09;2.02098;ring -CH2-:3|ring =CH-:1|ring -CH<:1|-COO:1|ring =N-:1|Origin:1|-1;0;C6H8NO2;No special notes for this compound.
-79.18;1.83511;-CH3:1|-CH2-:1|-COO:1|-NH2-:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-31.2;1;formaldehyde:1|0;0;CH2O;No special notes for this compound.
-432.46;2.89952;ring -CH<:6|-OH:5|-OPO3:1|Origin:1|-1;0;C6H11O9PH;No special notes for this compound.
-644.96;2.8529;ring -CH<:6|-OH:4|-OPO3:2|Origin:1|-2;0;C6H10O12P2H2;No special notes for this compound.
12.19;3.9388;-CH3:3|-CH2-:2|>N<:1|-OH:1|Origin:1|1;0;C5H14NO;No special notes for this compound.
12.19;3.9388;-CH3:3|-CH2-:2|>N<:1|-OH:1|Origin:1|1;0;C5H14NO;No special notes for this compound.
-122.08;1.17452;-CH2-:3|>CH-:2|-COO:1|-NH3:2|-OH:1|Origin:1|1;0;C6H15N2O3;No special notes for this compound.
-326.4;3.10618;-CH3:1|ring -CH2-:1|-CH2-:1|>C=O:1|ring -CH<:3|>CH-:2|-COO:1|ring >C<:1|-OH:5|ring -O-:1|amide:1|-NH-:1|Origin:1|-1;0;C11H18NO9;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:4|unlabeled atoms:28|ring =C<:8|-COO:2|Origin:1|CCCC:2|heteroaromatic:4|-2;0;C34H38N4O4;Formation energy not estimated due to the presence of 28 atoms that could not be assigned to any of the existing set of structural groups. 
-62.54;1.88794;ring -CH2-:3|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-62.54;1.88794;ring -CH2-:3|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-59.27;1.69239;ring -CH2-:2|ring =CH-:1|ring -CH<:1|-COO:1|ring =N-:1|Origin:1|-1;0;C5H6NO2;No special notes for this compound.
-87.92;0.586607;-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-336.65;0.654632;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-OPO3:1|Origin:1|-1;0;C3H6NO6PH;No special notes for this compound.
-64.07;2.47801;-CH3:1|-CH2-:14|-COO:1|Origin:1|-1;0;C16H31O2;No special notes for this compound.
NONE;NONE;-CH3:1|-CH2-:8|=CH-:4|TRWCH2RW:1|>CH-:1|ring -CH<:2|two fused rings >CH-:2|-COO:1|-OH:1|ring -O-:2|Origin:1|-1;0;C20H31O5;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCH2RW:1|
-98.38;4.99308;-CH3:1|-CH2-:9|=CH-:3|ring -CH2-:1|>CH-:1|ring -CH<:2|ring >C=:1|ring >C=O:1|-COO:1|-OH:2|Origin:1|OCCC:1|-1;0;C20H31O5;No special notes for this compound.
NONE;NONE;-CH3:1|-CH2-:8|=CH-:4|TRWCH2RW:1|>CH-:1|ring -CH<:2|two fused rings >CH-:2|-COO:1|-OH:1|ring -O-:2|Origin:1|-1;0;C20H31O5;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCH2RW:1|
-98.38;4.99308;-CH3:1|-CH2-:9|=CH-:3|ring -CH2-:1|>CH-:1|ring -CH<:2|ring >C=:1|ring >C=O:1|-COO:1|-OH:2|Origin:1|OCCC:1|-1;0;C20H31O5;No special notes for this compound.
-112.91;2.90357;-CH3:1|-CH2-:8|=CH-:4|ring -CH2-:1|>CH-:1|ring -CH<:3|ring >C=O:1|-COO:1|-OH:2|Origin:1|-1;0;C20H31O5;No special notes for this compound.
-98.19;6.0884;-CH3:1|-CH2-:7|=CH-:3|ring -CH2-:2|>CH-:1|ring >C=:1|ring -CH<:2|two fused rings >CH-:2|-COO:1|-OH:2|ring -O-:1|Origin:1|-1;0;C20H31O5;No special notes for this compound.
-26.07;5.22958;-CH3:1|ring -CH2-:1|>C=O:2|ring -CH<:1|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring -NH-:3|ring =N-:1|amide:1|Origin:1|OCCO:1|OCCC:1|CCNC:1|0;0;C9H11N5O3;No special notes for this compound.
NONE;NONE;itriphosphate:1|-4;0;HO10P3;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: itriphosphate:1|
-26.07;5.22958;-CH3:1|ring -CH2-:1|>C=O:2|ring -CH<:1|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring -NH-:3|ring =N-:1|amide:1|Origin:1|OCCO:1|OCCC:1|CCNC:1|0;0;C9H11N5O3;No special notes for this compound.
NONE;NONE;itriphosphate:1|-4;0;HO10P3;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: itriphosphate:1|
-118.3;2.84155;ring =CH-:3|ring =C<:2|-COO:2|ring =N-:1|Origin:1|OCCC:2|heteroaromatic:1|-2;0;C7H3NO4;No special notes for this compound.
-141.78;2.40425;ring -CH2-:1|-CH2-:1|ring -CH<:3|-OH:3|ring -O-:1|Origin:1|0;0;C5H10O4;No special notes for this compound.
-354.28;2.35882;ring -CH2-:1|-CH2-:1|ring -CH<:3|-OH:2|-OPO3:1|ring -O-:1|Origin:1|-1;0;C5H9O7PH;No special notes for this compound.
-181.62;2.6995;-CH2-:1|ring -CH<:4|-OH:4|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
70.9;5.33235;-CH3:5|=CH-:6|ring -CH2-:3|-CH2-:1|=C<:2|ring =C<:2|ring >C<:1|-OH:1|Origin:1|CCCC:4|0;0;C20H30O;No special notes for this compound.
78.83;5.35515;-CH3:5|=CH-:6|ring -CH2-:3|-CH=O:1|=C<:2|ring =C<:2|ring >C<:1|Origin:1|OCCC:1|CCCC:4|0;0;C20H28O;No special notes for this compound.
70.9;5.33235;-CH3:5|=CH-:6|ring -CH2-:3|-CH2-:1|=C<:2|ring =C<:2|ring >C<:1|-OH:1|Origin:1|CCCC:4|0;0;C20H30O;No special notes for this compound.
78.83;5.35515;-CH3:5|=CH-:6|ring -CH2-:3|-CH=O:1|=C<:2|ring =C<:2|ring >C<:1|Origin:1|OCCC:1|CCCC:4|0;0;C20H28O;No special notes for this compound.
70.9;5.33235;-CH3:5|=CH-:6|ring -CH2-:3|-CH2-:1|=C<:2|ring =C<:2|ring >C<:1|-OH:1|Origin:1|CCCC:4|0;0;C20H30O;No special notes for this compound.
78.83;5.35515;-CH3:5|=CH-:6|ring -CH2-:3|-CH=O:1|=C<:2|ring =C<:2|ring >C<:1|Origin:1|OCCC:1|CCCC:4|0;0;C20H28O;No special notes for this compound.
-394.12;2.63513;-CH2-:1|ring -CH<:4|-OH:3|-OPO3:1|ring -O-:1|Origin:1|-1;0;C5H9O8PH;No special notes for this compound.
42.88;13.7783;-CH3:7|-CH2-:2|=CH-:1|ring -CH2-:8|=C<:1|>CH-:1|two fused rings >C=:2|ring -CH<:2|two fused rings >CH-:2|ring >C<:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C29H48O;No special notes for this compound.
-71.088;2.68772;-CH2-:2|>CH-:2|-OH:2|-SH:2|Origin:1|0;0;C4H10O2S2;No special notes for this compound.
-65.52;3.15462;ring -CH2-:2|ring -CH<:2|-OH:2|ring -S-:2|Origin:1|0;0;C4H8O2S2;No special notes for this compound.
NONE;NONE;H2Se:1|0;0;H2Se;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: H2Se:1|
-763.91;7.80385;-CH3:7|-CH2-:16|ring =CH-:2|>CH-:5|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C41H70N7O17P3SH;No special notes for this compound.
-774.87;7.35517;-CH3:5|-CH2-:11|ring =CH-:2|>CH-:3|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C32H52N7O17P3SH;No special notes for this compound.
-68.33;1.20153;=CH2:1|=C<:1|-COO:1|-NH3:1|Origin:1|OCCC:1|0;0;C3H5NO2;No special notes for this compound.
-124.34;0.829771;-CH3:1|>CH-:2|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
NONE;NONE;-Oneg:2|-OH:1|unlabeled atoms:2|Origin:1|-2;0;HO3PSe;Formation energy not estimated due to the presence of 2 atoms that could not be assigned to any of the existing set of structural groups. 
-270.94;2.77098;-CH3:1|-CH2-:15|>CH-:2|-NH3:1|-OH:1|-OPO3:1|Origin:1|0;0;C18H39NO5PH;No special notes for this compound.
-257.01;0.614922;-CH2-:2|-NH3:1|-OPO3:1|Origin:1|0;0;C2H7NO4PH;No special notes for this compound.
-11.37;2.48975;-CH3:1|-CH2-:14|-CH=O:1|Origin:1|0;0;C16H32O;No special notes for this compound.
-248.58;2.62461;-CH3:1|-CH2-:13|=CH-:2|>CH-:2|-NH3:1|-OH:1|-OPO3:1|Origin:1|0;0;C18H37NO5PH;No special notes for this compound.
-58.44;2.78706;-CH3:1|-CH2-:15|>CH-:2|-NH3:1|-OH:2|Origin:1|1;0;C18H40NO2;No special notes for this compound.
-36.08;2.64158;-CH3:1|-CH2-:13|=CH-:2|>CH-:2|-NH3:1|-OH:2|Origin:1|1;0;C18H38NO2;No special notes for this compound.
-65.38;4.03061;-CH3:3|-CH2-:3|>CH-:2|-COO:1|-NH3:1|>N<:1|-OH:1|Origin:1|1;0;C9H21N2O3;No special notes for this compound.
-124.15;0.625239;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-65.38;4.03061;-CH3:3|-CH2-:3|>CH-:2|-COO:1|-NH3:1|>N<:1|-OH:1|Origin:1|1;0;C9H21N2O3;No special notes for this compound.
24.91;3.96389;-CH3:3|-CH2-:3|-CH=O:1|>N<:1|Origin:1|1;0;C7H16NO;No special notes for this compound.
-610.28;6.1199;-CH3:1|ring =CH-:2|ring -CH2-:1|-CH2-:2|>C=O:1|ring -CH<:7|>CH-:2|ring =C<:1|-COO:1|ring >C=O:1|ring >C<:1|-NH2:1|ring =N-:1|-OH:6|-OPO3-:1|ring -O-:2|amide:2|-NH-:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C20H29N4O16P;No special notes for this compound.
-345.38;3.83089;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8PH;No special notes for this compound.
-131.48;8.75817;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:1|-SO4:1|Origin:1|-1;0;C18H21O5S;No special notes for this compound.
-131.48;8.75817;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:1|-SO4:1|Origin:1|-1;0;C18H21O5S;No special notes for this compound.
NONE;NONE;Cl:1|-1;0;Cl;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cl:1|
NONE;NONE;Cl:1|-1;0;Cl;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cl:1|
NONE;NONE;-OH:2|unlabeled atoms:3|Origin:1|4;0;H2O4Se;Formation energy not estimated due to the presence of 3 atoms that could not be assigned to any of the existing set of structural groups. 
-177.97;1;sulfate:1|-2;0;O4S;No special notes for this compound.
NONE;NONE;-OH:2|unlabeled atoms:2|WdblS:1|Origin:1|0;0;H2O3S2;Formation energy not estimated due to the presence of 2 atoms that could not be assigned to any of the existing set of structural groups. Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: WdblS:1|
NONE;NONE;-OH:2|unlabeled atoms:2|WdblS:1|Origin:1|0;0;H2O3S2;Formation energy not estimated due to the presence of 2 atoms that could not be assigned to any of the existing set of structural groups. Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: WdblS:1|
-280.44;0.992783;-CH2-:2|-COO:3|>C<:1|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
-162.96;0.566107;-CH2-:2|-COO:2|Origin:1|-2;0;C4H4O4;No special notes for this compound.
-188.9;0.764221;-CH2-:2|>C=O:1|-COO:2|Origin:1|OCCO:1|-2;0;C5H4O5;No special notes for this compound.
-48.7;1;urea:1|0;0;CH4N2O;No special notes for this compound.
-83.51;0.469201;-CH3:1|-CH2-:2|-COO:1|Origin:1|-1;0;C4H7O2;No special notes for this compound.
-83.51;0.469201;-CH3:1|-CH2-:2|-COO:1|Origin:1|-1;0;C4H7O2;No special notes for this compound.
-123.17;0.503933;-CH3:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-113.53;0.507192;-CH3:1|-CH2-:1|>C=O:1|-COO:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-38.52;1;acetone:1|0;0;C3H6O;No special notes for this compound.
-130.01;2.19869;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-COO:1|-NH3:1|-OH:2|Origin:1|0;0;C9H11NO4;No special notes for this compound.
-25;3.15792;aromatic ring =CH-:4|-CH2-:1|ring =CH-:1|ring =C<:1|two fused rings >C=:2|>CH-:1|-COO:1|-NH3:1|ring -NH-:1|Origin:1|heteroaromatic:1|0;0;C11H12N2O2;No special notes for this compound.
-90.53;1.80248;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C9H11NO3;No special notes for this compound.
-51.05;1.65399;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C9H11NO2;No special notes for this compound.
-5.63;11.3593;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:8|>CH-:1|-COO:1|aromatic -I:4|-NH3:1|-OH:1|-O-:1|Origin:1|0;0;C15H11NO4I4;No special notes for this compound.
-5.63;11.3593;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:8|>CH-:1|-COO:1|aromatic -I:4|-NH3:1|-OH:1|-O-:1|Origin:1|0;0;C15H11NO4I4;No special notes for this compound.
-24.25;8.91228;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:7|>CH-:1|-COO:1|aromatic -I:3|-NH3:1|-OH:1|-O-:1|Origin:1|0;0;C15H12NO4I3;No special notes for this compound.
-24.25;8.91228;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:7|>CH-:1|-COO:1|aromatic -I:3|-NH3:1|-OH:1|-O-:1|Origin:1|0;0;C15H12NO4I3;No special notes for this compound.
-38.52;1;acetone:1|0;0;C3H6O;No special notes for this compound.
-112.69;0.600303;-CH3:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C3H3O3;No special notes for this compound.
-121.55;0.533651;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C4H7O3;No special notes for this compound.
-123.17;0.503933;-CH3:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-258.18;1.48407;-CH2-:1|>CH-:3|>C=O:1|-COO:1|-OH:4|Origin:1|OCCO:1|-1;0;C6H9O7;No special notes for this compound.
-79.86;2.8699;-CH3:1|aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-NH2-:1|-OH:3|Origin:1|1;0;C9H14NO3;No special notes for this compound.
-50.37;2.18719;aromatic ring =CH-:3|-CH2-:2|aromatic ring =C<:3|-NH3:1|-OH:2|Origin:1|1;0;C8H12NO2;No special notes for this compound.
-88.41;2.25886;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-NH3:1|-OH:3|Origin:1|1;0;C8H12NO3;No special notes for this compound.
-64.48;3.14058;aromatic ring =CH-:3|-CH2-:1|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|>CH-:1|-COO:1|-NH3:1|ring -NH-:1|-OH:1|Origin:1|heteroaromatic:1|0;0;C11H12N2O3;No special notes for this compound.
34.01;2.25284;-CH2-:2|ring =CH-:2|ring =C<:1|-NH3:1|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|1;0;C5H10N3;No special notes for this compound.
-95.61;7.03972;aromatic ring =CH-:4|-CH2-:3|ring =CH-:1|aromatic ring =C<:2|ring =C<:3|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|-NH2:1|-NH-:2|ring =N-:4|-OH:1|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C19H17N7O6;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-160.32;5.13408;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|dbl sgl ring =N<:1|-OPO3:1|ring -S-:1|Origin:1|heteroaromatic:2|0;0;C12H16N4O4PSH;No special notes for this compound.
-160.32;5.13408;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|dbl sgl ring =N<:1|-OPO3:1|ring -S-:1|Origin:1|heteroaromatic:2|0;0;C12H16N4O4PSH;No special notes for this compound.
NONE;NONE;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|ring -N<:1|-OPO3:1|-OPO2-:2|unlabeled atoms:1|Origin:1|heteroaromatic:2|-2;0;C12H17N4O10P3S;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|ring -N<:1|-OPO3:1|-OPO2-:2|unlabeled atoms:1|Origin:1|heteroaromatic:2|-2;0;C12H17N4O10P3S;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
-130.56;5.8443;aromatic ring =CH-:4|-CH2-:3|ring -CH2-:1|-CH=O:1|aromatic ring =C<:2|ring -CH<:1|>CH-:1|-COO:2|two fused rings >C=:2|>C=O:1|ring =C<:2|-NH2:1|-NH-:2|ring -NH-:1|ring =N-:2|-OH:1|amide:2|ring -N<:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C20H21N7O7;No special notes for this compound.
52.18;5.13041;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|dbl sgl ring =N<:1|-OH:1|ring -S-:1|Origin:1|heteroaromatic:2|1;0;C12H17N4OS;No special notes for this compound.
52.18;5.13041;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|dbl sgl ring =N<:1|-OH:1|ring -S-:1|Origin:1|heteroaromatic:2|1;0;C12H17N4OS;No special notes for this compound.
-165.75;0.689399;-CH2-:1|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C4H6NO4;No special notes for this compound.
-165.75;0.689399;-CH2-:1|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C4H6NO4;No special notes for this compound.
-87.92;0.586607;-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-124.15;0.625239;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-124.34;0.829771;-CH3:1|>CH-:2|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
-123.31;1.1746;-CH2-:1|>CH-:1|>C=O:1|-COO:1|-NH3:1|amide:1|-NH2:1|Origin:1|0;0;C4H8N2O3;No special notes for this compound.
-121.69;1.21334;-CH2-:2|>CH-:1|>C=O:1|-COO:1|-NH3:1|amide:1|-NH2:1|Origin:1|0;0;C5H10N2O3;No special notes for this compound.
-165.75;0.689399;-CH2-:1|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C4H6NO4;No special notes for this compound.
-119.47;3.11666;-CH3:1|-CH2-:8|=CH-:4|ring -CH2-:1|>CH-:1|ring -CH<:4|-COO:1|-OH:3|Origin:1|-1;0;C20H33O5;No special notes for this compound.
15.16;3.13254;aromatic ring =CH-:3|-CH2-:2|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|two fused rings >C=:2|-NH3:1|ring -NH-:1|-OH:1|Origin:1|heteroaromatic:1|1;0;C10H13N2O;No special notes for this compound.
76.08;3.6827;aromatic ring =CH-:4|ring -CH2-:3|two fused rings >C=:2|=C<:1|-NH2:2|dbl sgl ring =N<:1|Origin:1|1;0;C10H14N3;No special notes for this compound.
-65.83;3.9569;-CH3:3|-CH2-:2|>CH-:1|-COO:1|>N<:1|-OH:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-126.15;1;sulfite:1|-1;0;HO3S;No special notes for this compound.
-126.15;1;sulfite:1|-1;0;HO3S;No special notes for this compound.
-177.97;1;sulfate:1|-2;0;O4S;No special notes for this compound.
NONE;NONE;-OH:2|unlabeled atoms:2|WdblS:1|Origin:1|0;0;H2O3S2;Formation energy not estimated due to the presence of 2 atoms that could not be assigned to any of the existing set of structural groups. Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: WdblS:1|
-103.28;4.07904;-CH3:4|-CH2-:2|-O-CO-:1|>CH-:1|-COO:1|>N<:1|Origin:1|0;0;C9H17NO4;No special notes for this compound.
-162.51;0.849679;-CH2-:3|>CH-:1|-COO:2|-NH3:1|Origin:1|-1;0;C6H10NO4;No special notes for this compound.
-161;1;oxalate:1|-2;0;C2O4;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-83.9;1;formate:1|-1;0;CHO2;No special notes for this compound.
NONE;NONE;I:1|-1;0;I;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: I:1|
NONE;NONE;I:1|-1;0;I;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: I:1|
-123.1;14.3089;-CH3:4|-CH2-:3|ring -CH2-:8|>CH-:2|two fused rings >CH-:4|ring -CH<:3|-COO:1|two fused rings >C<:2|-OH:2|Origin:1|-1;0;C27H45O4;No special notes for this compound.
-257.85;6.06668;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7PH;No special notes for this compound.
-123.1;14.3089;-CH3:4|-CH2-:3|ring -CH2-:8|>CH-:2|two fused rings >CH-:4|ring -CH<:3|-COO:1|two fused rings >C<:2|-OH:2|Origin:1|-1;0;C27H45O4;No special notes for this compound.
-257.85;6.06668;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7PH;No special notes for this compound.
-162.94;14.2376;-CH3:4|-CH2-:3|ring -CH2-:7|>CH-:2|two fused rings >CH-:4|ring -CH<:4|-COO:1|two fused rings >C<:2|-OH:3|Origin:1|-1;0;C27H45O5;No special notes for this compound.
-162.94;14.2376;-CH3:4|-CH2-:3|ring -CH2-:7|>CH-:2|two fused rings >CH-:4|ring -CH<:4|-COO:1|two fused rings >C<:2|-OH:3|Origin:1|-1;0;C27H45O5;No special notes for this compound.
-38.47;2.66037;-CH3:1|-CH2-:14|=CH-:2|-COO:1|Origin:1|-1;0;C18H33O2;No special notes for this compound.
-60.83;2.82678;-CH3:1|-CH2-:16|-COO:1|Origin:1|-1;0;C18H35O2;No special notes for this compound.
-765.53;7.74236;-CH3:7|-CH2-:15|ring =CH-:2|>CH-:5|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C40H68N7O17P3SH;No special notes for this compound.
-64.83;2.41228;-CH3:5|-CH2-:10|>CH-:4|-COO:1|Origin:1|-1;0;C20H39O2;No special notes for this compound.
79.81;5.98357;-CH3:1|-CH2-:8|=CH-:12|-COO:1|Origin:1|-1;0;C22H31O2;No special notes for this compound.
-51.11;3.87571;-CH3:1|-CH2-:22|-COO:1|Origin:1|-1;0;C24H47O2;No special notes for this compound.
-64.07;2.47801;-CH3:1|-CH2-:14|-COO:1|Origin:1|-1;0;C16H31O2;No special notes for this compound.
-57.59;3.17608;-CH3:1|-CH2-:18|-COO:1|Origin:1|-1;0;C20H39O2;No special notes for this compound.
31.85;4.26295;-CH3:1|-CH2-:10|=CH-:8|-COO:1|Origin:1|-1;0;C20H31O2;No special notes for this compound.
35.09;4.41922;-CH3:1|-CH2-:12|=CH-:8|-COO:1|Origin:1|-1;0;C22H35O2;No special notes for this compound.
-28.75;3.65622;-CH3:1|-CH2-:20|=CH-:2|-COO:1|Origin:1|-1;0;C24H45O2;No special notes for this compound.
-145.84;3.54474;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:3|ring >C=O:2|-OH:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C10H14N2O5;No special notes for this compound.
-45.35;6.08449;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|ring -O-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O4;No special notes for this compound.
-132.88;3.85903;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:3|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O5;No special notes for this compound.
-95.8;5.50055;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:3|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O5;No special notes for this compound.
-101.08;5.50671;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:3|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O5;No special notes for this compound.
78.85;5.4578;ring =CH-:2|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -NH-:1|Origin:1|heteroaromatic:2|0;0;C5H5N5;No special notes for this compound.
-8.68;2.76743;ring =CH-:2|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|amide:1|ring -NH-:1|Origin:1|OCNC:1|CCCN:1|0;0;C4H5N3O;No special notes for this compound.
-8.68;2.76743;ring =CH-:2|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|amide:1|ring -NH-:1|Origin:1|OCNC:1|CCCN:1|0;0;C4H5N3O;No special notes for this compound.
28.4;5.0286;ring =CH-:1|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H5N5O;No special notes for this compound.
23.12;5.03533;ring =CH-:2|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H4N4O;No special notes for this compound.
-61.48;2.99596;-CH3:1|ring =CH-:1|ring =C<:1|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C5H6N2O2;No special notes for this compound.
-61.07;3.07152;ring =CH-:2|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C4H4N2O2;No special notes for this compound.
78.85;5.4578;ring =CH-:2|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -NH-:1|Origin:1|heteroaromatic:2|0;0;C5H5N5;No special notes for this compound.
23.12;5.03533;ring =CH-:2|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H4N4O;No special notes for this compound.
-101.08;5.50671;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:3|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O5;No special notes for this compound.
-219.96;3.00077;ring -CH<:6|-OH:6|Origin:1|0;0;C6H12O6;No special notes for this compound.
-181;1.28201;-CH2-:2|>CH-:2|>C=O:1|-OH:4|Origin:1|0;0;C5H10O5;No special notes for this compound.
-181;1.28201;-CH2-:2|>CH-:2|>C=O:1|-OH:4|Origin:1|0;0;C5H10O5;No special notes for this compound.
-218.28;3.08844;-CH2-:1|ring -CH<:5|-OH:5|ring -O-:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-183.03;3.02003;-CH2-:1|ring -CH<:5|-NH3:1|-OH:4|ring -O-:1|Origin:1|1;0;C6H14NO5;No special notes for this compound.
-86.11;0.571218;-CH2-:2|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-84.49;0.693157;-CH2-:3|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-785.83;7.06881;-CH3:3|-CH2-:6|ring =CH-:2|>C=O:3|ring -CH<:4|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C23H34N7O17P3SH;No special notes for this compound.
-751.994;6.90415;-CH3:2|-CH2-:6|ring =CH-:2|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-3;0;C21H32N7O16P3SH;No special notes for this compound.
-724.33;5.93395;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:8|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C14H20N2O16P2;No special notes for this compound.
-724.33;5.93395;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:8|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C14H20N2O16P2;No special notes for this compound.
-805.77;6.17977;ring =CH-:2|-CH2-:1|ring -CH<:9|ring >C=O:2|-COO:1|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-3;0;C15H19N2O18P2;No special notes for this compound.
-397.77;3.76658;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O9PH;No special notes for this compound.
-756.9;6.47247;-CH3:1|ring =CH-:2|-CH2-:2|>C=O:1|ring -CH<:9|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:3|-NH-:1|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-762.55;6.2395;ring =CH-:2|-CH2-:2|ring -CH<:9|ring >C=O:2|-OH:6|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-84.49;0.693157;-CH2-:3|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-87.92;0.586607;-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-87.92;0.586607;-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-87.92;0.586607;-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-87.73;0.483511;-CH2-:1|-COO:1|-NH3:1|Origin:1|0;0;C2H5NO2;No special notes for this compound.
-62.54;1.88794;ring -CH2-:3|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-62.54;1.88794;ring -CH2-:3|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-62.54;1.88794;ring -CH2-:3|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-62.54;1.88794;ring -CH2-:3|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-62.54;1.88794;ring -CH2-:3|ring -CH<:1|-COO:1|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-45.63;2.264;-CH2-:1|ring =CH-:2|ring =C<:1|>CH-:1|-COO:1|-NH3:1|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|0;0;C6H9N3O2;No special notes for this compound.
-84.87;0.893545;-CH3:2|-CH2-:1|>CH-:2|-COO:1|-NH3:1|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-159.61;2.65889;-CH2-:2|>CH-:2|-COO:2|-NH3:2|-S-S-:1|Origin:1|0;0;C6H12N2O4S2;No special notes for this compound.
-159.61;2.65889;-CH2-:2|>CH-:2|-COO:2|-NH3:2|-S-S-:1|Origin:1|0;0;C6H12N2O4S2;No special notes for this compound.
-75.91;1.63029;-CH3:1|-CH2-:2|>CH-:1|-COO:1|-NH3:1|-S-:1|Origin:1|0;0;C5H11NO2S;No special notes for this compound.
-73.77;3.12567;-CH2-:3|>CH-:1|-COO:1|=C<:1|-NH3:1|=NH2:1|-NH2:1|-NH-:1|Origin:1|1;0;C6H15N4O2;No special notes for this compound.
-86.49;0.876121;-CH3:2|>CH-:2|-COO:1|-NH3:1|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-84.87;0.893545;-CH3:2|-CH2-:1|>CH-:2|-COO:1|-NH3:1|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-65.59;3.6689;-CH3:1|-CH2-:1|-COO:1|=C<:1|=NH2:1|-NH2:1|-N<:1|Origin:1|0;0;C4H9N3O2;No special notes for this compound.
-31.03;3.92523;-CH3:3|-CH2-:1|-COO:1|>N<:1|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-126.763;1.56581;-CH2-:2|-NH3:1|-SO3:1|Origin:1|0;0;C2H7NO3S;No special notes for this compound.
NONE;NONE;Nap:1|1;0;Na;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Nap:1|
-124.15;0.625239;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-124.15;0.625239;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-85.66;1.0174;-CH2-:3|>CH-:1|-COO:1|-NH3:2|Origin:1|1;0;C5H13N2O2;No special notes for this compound.
-122.53;0.695291;-CH2-:2|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
-122.53;0.695291;-CH2-:2|>CH-:1|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
NONE;NONE;K:1|1;0;K;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: K:1|
NONE;NONE;Nap:1|1;0;Na;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Nap:1|
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:5|unlabeled atoms:8|ring =C<:16|-COO:2|ring -NH-:4|-OH:2|Origin:1|CCCC:2|heteroaromatic:4|0;0;C33H40N4O6;Formation energy not estimated due to the presence of 8 atoms that could not be assigned to any of the existing set of structural groups. 
-223.81;5.77392;-CH3:1|-CH2-:12|=CH-:8|>CH-:4|>C=O:2|-COO:3|-NH3:1|-OH:1|-S-:1|amide:2|-NH-:2|Origin:1|CCCC:2|-2;0;C30H45N3O9S;No special notes for this compound.
-223.81;5.77392;-CH3:1|-CH2-:12|=CH-:8|>CH-:4|>C=O:2|-COO:3|-NH3:1|-OH:1|-S-:1|amide:2|-NH-:2|Origin:1|CCCC:2|-2;0;C30H45N3O9S;No special notes for this compound.
-98.38;4.99308;-CH3:1|-CH2-:9|=CH-:3|ring -CH2-:1|>CH-:1|ring -CH<:2|ring >C=:1|ring >C=O:1|-COO:1|-OH:2|Origin:1|OCCC:1|-1;0;C20H31O5;No special notes for this compound.
-137.94;13.8038;-CH3:2|ring =CH-:1|ring -CH2-:8|two fused rings >C=:1|ring -CH<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:2|-SO4:1|Origin:1|-1;0;C19H27O5S;No special notes for this compound.
-137.94;13.8038;-CH3:2|ring =CH-:1|ring -CH2-:8|two fused rings >C=:1|ring -CH<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:2|-SO4:1|Origin:1|-1;0;C19H27O5S;No special notes for this compound.
-200.31;3.94357;-CH3:3|-CH2-:2|>N<:1|-OPO3:1|Origin:1|0;0;C5H13NO4PH;No special notes for this compound.
-200.31;3.94357;-CH3:3|-CH2-:2|>N<:1|-OPO3:1|Origin:1|0;0;C5H13NO4PH;No special notes for this compound.
4.79;2.31637;-CH2-:7|-NH3:2|-NH2-:1|Origin:1|3;0;C7H22N3;No special notes for this compound.
15.6;4.08144;-CH2-:10|-NH3:2|-NH2-:2|Origin:1|4;0;C10H30N4;No special notes for this compound.
-63.98;3.11133;-CH2-:4|ring -CH2-:2|ring -CH<:1|-COO:1|ring -S-:2|Origin:1|-1;0;C8H13O2S2;No special notes for this compound.
-63.98;3.11133;-CH2-:4|ring -CH2-:2|ring -CH<:1|-COO:1|ring -S-:2|Origin:1|-1;0;C8H13O2S2;No special notes for this compound.
-188.54;1.70138;-CH3:2|-CH2-:3|-COO:1|>CH-:1|>C=O:1|>C<:1|-OH:2|amide:1|-NH-:1|Origin:1|-1;0;C9H16NO5;No special notes for this compound.
6.9;1;O2s:1|-1;0;O2;No special notes for this compound.
6.9;1;O2s:1|-1;0;O2;No special notes for this compound.
-32.05;1;H2O2:1|0;0;H2O2;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
6.9;1;O2s:1|-1;0;O2;No special notes for this compound.
6.9;1;O2s:1|-1;0;O2;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
-27.34;4.01463;-CH3:3|-CH2-:4|>CH-:1|-COO:1|-NH3:1|>N<:1|Origin:1|1;0;C9H21N2O2;No special notes for this compound.
-270.94;2.77098;-CH3:1|-CH2-:15|>CH-:2|-NH3:1|-OH:1|-OPO3:1|Origin:1|0;0;C18H39NO5PH;No special notes for this compound.
-36.08;2.64158;-CH3:1|-CH2-:13|=CH-:2|>CH-:2|-NH3:1|-OH:2|Origin:1|1;0;C18H38NO2;No special notes for this compound.
-248.58;2.62461;-CH3:1|-CH2-:13|=CH-:2|>CH-:2|-NH3:1|-OH:1|-OPO3:1|Origin:1|0;0;C18H37NO5PH;No special notes for this compound.
-736.82;8.51575;ring =CH-:5|ring -CH2-:1|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|ring -N<:2|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C21H26N7O17P3H;No special notes for this compound.
-742.09;8.69413;ring =CH-:6|-CH2-:2|ring =C<:2|ring -CH<:8|two fused rings >C=:2|>C=O:1|-NH2:2|ring =N-:3|dbl sgl ring =N<:1|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H25N7O17P3H;No special notes for this compound.
-44.57;5.22731;-CH3:1|ring -CH2-:1|>CH-:2|ring -CH<:1|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring -NH-:3|ring =N-:1|-OH:2|amide:1|Origin:1|OCCC:1|CCNC:1|0;0;C9H15N5O3;No special notes for this compound.
-42.82;14.3625;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring >C=O:1|ring -CH<:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C19H30O2;No special notes for this compound.
15.57;13.8032;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-OH:1|Origin:1|0;0;C27H46O;No special notes for this compound.
-23.44;13.7353;-CH3:2|ring =CH-:1|ring -CH2-:8|two fused rings >C=:1|ring -CH<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C19H28O2;No special notes for this compound.
-137.94;13.8038;-CH3:2|ring =CH-:1|ring -CH2-:8|two fused rings >C=:1|ring -CH<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:2|-SO4:1|Origin:1|-1;0;C19H27O5S;No special notes for this compound.
-177.97;1;sulfate:1|-2;0;O4S;No special notes for this compound.
-131.48;8.75817;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring >C=O:1|two fused rings >C<:1|-SO4:1|Origin:1|-1;0;C18H21O5S;No special notes for this compound.
-98.93;13.8713;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-SO4:1|Origin:1|-1;0;C27H45O4S;No special notes for this compound.
-98.93;13.8713;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:2|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-SO4:1|Origin:1|-1;0;C27H45O4S;No special notes for this compound.
-135.05;13.825;-CH3:3|ring =CH-:1|ring -CH2-:8|>C=O:1|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-SO4:1|Origin:1|-1;0;C21H31O5S;No special notes for this compound.
-135.05;13.825;-CH3:3|ring =CH-:1|ring -CH2-:8|>C=O:1|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|-SO4:1|Origin:1|-1;0;C21H31O5S;No special notes for this compound.
-143.56;1.2119;=CH2:1|-CH2-:1|=C<:1|-COO:2|Origin:1|OCCC:1|-2;0;C5H4O4;No special notes for this compound.
-842.64;7.17087;=CH2:1|-CH3:2|-CH2-:7|ring =CH-:2|=C<:1|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|-COO:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-4;0;C26H35N7O19P3SH;No special notes for this compound.
-144.45;1.42178;-CH3:1|=CH-:1|=C<:1|-COO:2|Origin:1|OCCC:2|-2;0;C5H4O4;No special notes for this compound.
-843.53;7.19682;-CH3:3|-CH2-:6|=CH-:1|ring =CH-:2|=C<:1|ring -CH<:4|>C=O:3|-COO:1|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:2|heteroaromatic:2|-4;0;C26H35N7O19P3SH;No special notes for this compound.
-125.39;2.25473;aromatic ring =CH-:4|-CH2-:2|aromatic ring =C<:2|-NH3:1|-SO4:1|Origin:1|0;0;C8H11NO4S;No special notes for this compound.
-138.75;9.01743;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:7|>CH-:1|-COO:1|aromatic -I:3|-NH3:1|-SO4:1|-O-:1|Origin:1|-1;0;C15H11NO7SI3;No special notes for this compound.
NONE;NONE;aromatic ring =CH-:4|aromatic ring =C<:2|-NO2:1|-SO4:1|Origin:1|-1;0;C6H4NO6S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: -NO2:1|
-202.91;2.59495;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-NH3:1|-OH:2|-SO4:1|Origin:1|0;0;C8H11NO6S;No special notes for this compound.
-164.87;2.55776;aromatic ring =CH-:3|-CH2-:2|aromatic ring =C<:3|-NH3:1|-OH:1|-SO4:1|Origin:1|0;0;C8H11NO5S;No special notes for this compound.
-42.82;14.3625;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring >C=O:1|ring -CH<:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C19H30O2;No special notes for this compound.
-157.32;14.4279;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring >C=O:1|ring -CH<:1|two fused rings >C<:2|-SO4:1|Origin:1|-1;0;C19H29O5S;No special notes for this compound.
-24.99;13.7437;-CH3:2|ring -CH2-:8|ring =CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C19H28O2;No special notes for this compound.
-139.49;13.8121;-CH3:2|ring -CH2-:8|ring =CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-SO4:1|Origin:1|OCCC:1|-1;0;C19H27O5S;No special notes for this compound.
-468.33;2.9594;-CH2-:2|ring -CH<:4|ring >C<:1|-OH:5|-OPO3:1|ring -O-:1|Origin:1|-1;0;C7H13O10PH;No special notes for this compound.
-355.62;0.931721;-CH=O:1|-CH2-:1|>CH-:2|-OH:2|-OPO3:1|Origin:1|-1;0;C4H7O7PH;No special notes for this compound.
NONE;NONE;-CH3:1|-CH2-:8|=CH-:4|TRWCH2RW:1|>CH-:1|TRWCHRWW:2|T3WWCHW:2|-COO:1|-OH:1|T24RWORW:2|Origin:1|-1;0;C20H31O5;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCH2RW:1|TRWCHRWW:2|T3WWCHW:2|T24RWORW:2|
-723.12;5.90303;-CH3:1|ring -CH2-:1|ring =CH-:1|-CH2-:2|ring =C<:1|ring -CH<:8|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C16H24N2O16P2;No special notes for this compound.
-680.33;5.72588;-CH3:2|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:7|ring >C=O:3|-OH:3|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C16H22N2O15P2;No special notes for this compound.
-44.95;2.02913;-CH3:1|-CH2-:10|=CH-:2|-COO:1|Origin:1|-1;0;C14H25O2;No special notes for this compound.
NONE;NONE;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|ring -N<:1|-OPO3:1|-OPO2-:1|unlabeled atoms:1|Origin:1|heteroaromatic:2|-1;0;C12H17N4O7P2S;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
-335.03;0.721838;-CH2-:2|>CH-:1|-COO:1|-NH3:1|-OPO3:1|Origin:1|-1;0;C4H8NO6PH;No special notes for this compound.
-27.34;4.01463;-CH3:3|-CH2-:4|>CH-:1|-COO:1|-NH3:1|>N<:1|Origin:1|1;0;C9H21N2O2;No special notes for this compound.
-71.91;3.31574;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-COO:1|aromatic -I:1|-NH3:1|-OH:1|Origin:1|0;0;C9H10NO3I;No special notes for this compound.
NONE;NONE;I2:1|0;0;I2;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: I2:1|
-53.29;5.6908;aromatic ring =CH-:2|-CH2-:1|aromatic ring =C<:4|>CH-:1|-COO:1|aromatic -I:2|-NH3:1|-OH:1|Origin:1|0;0;C9H9NO3I2;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
NONE;NONE;cyanide:1|0;0;CHN;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: cyanide:1|
NONE;NONE;WdblCdblW:1|=NH:1|WdblS:1|Origin:1|0;0;CHNS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: WdblCdblW:1|WdblS:1|
198.68;11.0484;-CH3:14|-CH2-:19|=CH-:10|=C<:10|ring =C<:4|ring >C=O:2|-O-:2|Origin:1|OCCC:4|0;0;C59H90O4;No special notes for this compound.
176.98;11.0901;-CH3:14|-CH2-:19|=CH-:10|=C<:10|aromatic ring =C<:6|-OH:2|-O-:2|Origin:1|0;0;C59H92O4;No special notes for this compound.
-114.6;3.10667;ring -CH2-:1|aromatic ring =CH-:2|two fused rings >C=:2|ring -CH<:1|aromatic ring =C<:2|-COO:1|ring -NH-:1|-OH:2|Origin:1|-1;0;C9H8NO4;No special notes for this compound.
-71.75;2.2001;aromatic ring =CH-:4|=CH-:2|aromatic ring =C<:2|-COO:1|-OH:1|Origin:1|OCCC:1|CCCC:1|-1;0;C9H7O3;No special notes for this compound.
-111.23;2.53491;aromatic ring =CH-:3|=CH-:2|aromatic ring =C<:3|-COO:1|-OH:2|Origin:1|OCCC:1|CCCC:1|-1;0;C9H7O4;No special notes for this compound.
-111.23;2.65785;ring =CH-:3|-CH2-:1|ring =C<:1|>CH-:1|ring >C=O:2|-COO:1|-NH3:1|Origin:1|OCCO:1|OCCC:2|CCCC:1|0;0;C9H9NO4;No special notes for this compound.
NONE;NONE;-CH3:2|ring =CH-:2|ring =C<:2|two fused rings >C=:6|T3WWCdblW:2|ring >C=O:4|ring -NH-:2|Origin:1|OCCO:2|OCCC:4|CCCC:6|0;0;C18H10N2O4;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: T3WWCdblW:2|
-762.55;6.2395;ring =CH-:2|-CH2-:2|ring -CH<:9|ring >C=O:2|-OH:6|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-605.77;3.77447;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|-OPO2-:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C9H11N2O12P2H;No special notes for this compound.
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:5|unlabeled atoms:8|ring =C<:16|-COO:2|ring -NH-:4|-OH:2|Origin:1|CCCC:2|heteroaromatic:4|0;0;C33H40N4O6;Formation energy not estimated due to the presence of 8 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;=CH2:2|-CH3:4|=CH-:2|-CH2-:5|unlabeled atoms:8|ring =C<:16|-O-CO-:2|ring -CH<:10|-COO:2|ring -NH-:4|-OH:8|ring -O-:2|Origin:1|CCCC:2|heteroaromatic:4|0;0;C45H56N4O18;Formation energy not estimated due to the presence of 8 atoms that could not be assigned to any of the existing set of structural groups. 
26.13;5.3497;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-COO:1|ring >C<:1|Origin:1|OCCC:1|CCCC:4|-1;0;C20H27O2;No special notes for this compound.
-186.07;6.15006;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-O-CO-:1|ring -CH<:5|-COO:1|ring >C<:1|-OH:3|ring -O-:1|Origin:1|OCCC:1|CCCC:4|-1;0;C26H35O8;No special notes for this compound.
26.13;5.3497;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-COO:1|ring >C<:1|Origin:1|OCCC:1|CCCC:4|-1;0;C20H27O2;No special notes for this compound.
-186.07;6.15006;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-O-CO-:1|ring -CH<:5|-COO:1|ring >C<:1|-OH:3|ring -O-:1|Origin:1|OCCC:1|CCCC:4|-1;0;C26H35O8;No special notes for this compound.
-225.24;9.28007;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:6|-COO:1|two fused rings >C<:1|-OH:4|-O-:1|ring -O-:1|Origin:1|-1;0;C24H31O8;No special notes for this compound.
-226.69;14.1386;-CH3:2|ring -CH2-:8|ring =CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:6|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|OCCC:1|-1;0;C25H35O8;No special notes for this compound.
-215.36;14.6441;=CH2:2|-CH3:4|=CH-:4|-CH2-:5|ring =C<:12|ring >C=:2|-COO:2|-O-CO-:1|ring -CH<:5|ring >C=O:2|ring -NH-:4|-OH:3|ring -O-:1|amide:2|Origin:1|OCCC:2|CCCC:6|heteroaromatic:2|-2;0;C39H42N4O12;No special notes for this compound.
-218.68;9.16315;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring >C=O:1|ring -CH<:5|-COO:1|two fused rings >C<:1|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C24H29O8;No special notes for this compound.
-42.82;14.3625;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:1|ring >C=O:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C19H30O2;No special notes for this compound.
-244.52;14.7408;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:6|ring >C=O:1|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C25H37O8;No special notes for this compound.
-244.52;14.7408;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:6|ring >C=O:1|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C25H37O8;No special notes for this compound.
-244.52;14.7408;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring >C=O:1|ring -CH<:6|-COO:1|two fused rings >C<:2|-OH:3|-O-:1|ring -O-:1|Origin:1|-1;0;C25H37O8;No special notes for this compound.
-63.38;8.54689;-CH3:1|ring -CH2-:5|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:2|two fused rings >C<:1|-OH:3|Origin:1|0;0;C18H24O3;No special notes for this compound.
-265.08;9.29693;-CH3:1|ring -CH2-:5|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:7|-COO:1|two fused rings >C<:1|-OH:5|-O-:1|ring -O-:1|Origin:1|-1;0;C24H31O9;No special notes for this compound.
-345.38;3.83089;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8PH;No special notes for this compound.
-397.77;3.76658;ring =CH-:2|-CH2-:1|ring -CH<:4|ring >C=O:2|-OH:2|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-1;0;C9H11N2O9PH;No special notes for this compound.
-479.18;3.79757;ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:4|ring >C=O:2|-COO:1|-OH:2|-OPO3:1|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:2|-2;0;C10H10N2O11PH;No special notes for this compound.
-124.51;1.9462;-CH3:1|-CH2-:1|>CH-:1|-COO:1|>C=O:1|amide:2|-NH2:1|-NH-:1|Origin:1|-1;0;C5H9N2O3;No special notes for this compound.
-86.3;0.612326;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
NONE;NONE;-CH2-:12|unlabeled atoms:28|ring =C<:8|-COO:8|Origin:1|heteroaromatic:4|-8;0;C40H36N4O16;Formation energy not estimated due to the presence of 28 atoms that could not be assigned to any of the existing set of structural groups. 
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-135.144;3.15935;-CH3:2|-CH2-:5|>C=O:2|>CH-:1|>C<:1|-OH:2|-SH:1|amide:2|-NH-:2|Origin:1|0;0;C11H22N2O4S;No special notes for this compound.
-3.754;1.37659;-CH2-:2|-NH3:1|-SH:1|Origin:1|1;0;C2H8NS;No special notes for this compound.
-27.73;5.34182;ring =CH-:1|two fused rings >C=:2|ring >C=O:2|ring =N-:1|ring -NH-:3|amide:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C5H4N4O2;No special notes for this compound.
-90.93;6.47041;two fused rings >C=:2|ring >C=O:3|amide:4|ring -NH-:4|Origin:1|OCCC:1|0;0;C5H4N4O3;No special notes for this compound.
23.12;5.03533;ring =CH-:2|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H4N4O;No special notes for this compound.
-724.33;5.93395;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:8|ring >C=O:2|-OH:5|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C14H20N2O16P2;No special notes for this compound.
-66.45;2.28762;-CH3:5|-CH2-:9|>CH-:4|-COO:1|Origin:1|-1;0;C19H37O2;No special notes for this compound.
-64.83;2.41228;-CH3:5|-CH2-:10|>CH-:4|-COO:1|Origin:1|-1;0;C20H39O2;No special notes for this compound.
35.09;4.41922;-CH3:1|-CH2-:12|=CH-:8|-COO:1|Origin:1|-1;0;C22H35O2;No special notes for this compound.
-86.3;0.612326;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-86.3;0.612326;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-180.95;2.44897;ring -O-:1|ring -CH2-:1|ring -CH<:2|ring >C<:1|-CH2-:1|-OH:4|Origin:1|0;0;C5H10O5;No special notes for this compound.
-90.94;13.7753;-CH3:2|ring -CH2-:8|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|>C=O:1|two fused rings >C<:2|ring >C<:1|-OH:2|Origin:1|OCCC:1|0;0;C21H30O4;No special notes for this compound.
-51.77;13.7495;-CH3:2|ring -CH2-:8|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|>C=O:1|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C21H30O3;No special notes for this compound.
15.29;15.1102;-CH3:5|=CH2:1|ring -CH2-:7|=CH-:4|>CH-:1|ring >C=:3|ring -CH<:3|two fused rings >CH-:1|>C<:2|two fused rings >C<:1|-OH:4|Origin:1|CCCC:2|0;0;C28H44O4;No special notes for this compound.
-5.46;14.9806;-CH3:4|=CH2:1|ring -CH2-:7|-CH2-:2|=CH-:2|>CH-:2|ring >C=:3|ring -CH<:3|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:4|Origin:1|CCCC:2|0;0;C27H44O4;No special notes for this compound.
11.23;3.10076;-CH3:1|ring =CH-:4|ring =C<:1|>C=O:1|dbl sgl ring =N<:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|1;0;C7H9N2O;No special notes for this compound.
-57.53;2.67239;ring -CH2-:4|ring =C<:1|-COO:1|ring =N-:1|Origin:1|OCCN:1|-1;0;C6H8NO2;No special notes for this compound.
34.38;15.0566;=CH2:1|-CH3:4|ring -CH2-:8|-CH2-:2|=CH-:2|ring >C=:3|>CH-:2|ring -CH<:2|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:3|Origin:1|CCCC:2|0;0;C27H44O3;No special notes for this compound.
34.38;15.0566;=CH2:1|-CH3:4|ring -CH2-:8|-CH2-:2|=CH-:2|ring >C=:3|>CH-:2|ring -CH<:2|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:3|Origin:1|CCCC:2|0;0;C27H44O3;No special notes for this compound.
NONE;NONE;aromatic ring =CH-:3|aromatic ring =C<:3|-NO2:1|-OH:2|Origin:1|0;0;C6H5NO4;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: -NO2:1|
94.59;15.1492;=CH2:1|-CH3:5|ring -CH2-:8|=CH-:4|ring >C=:3|>CH-:2|ring -CH<:2|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:2|Origin:1|CCCC:2|0;0;C28H44O2;No special notes for this compound.
94.59;15.1492;=CH2:1|-CH3:5|ring -CH2-:8|=CH-:4|ring >C=:3|>CH-:2|ring -CH<:2|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:2|Origin:1|CCCC:2|0;0;C28H44O2;No special notes for this compound.
72.42;15.0419;=CH2:1|-CH3:4|-CH2-:3|ring -CH2-:8|=CH-:2|ring >C=:3|>CH-:1|ring -CH<:2|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:2|Origin:1|CCCC:2|0;0;C27H44O2;No special notes for this compound.
72.42;15.0419;=CH2:1|-CH3:4|-CH2-:3|ring -CH2-:8|=CH-:2|ring >C=:3|>CH-:1|ring -CH<:2|two fused rings >CH-:1|>C<:1|two fused rings >C<:1|-OH:2|Origin:1|CCCC:2|0;0;C27H44O2;No special notes for this compound.
-280.63;1.01699;-CH3:1|-CH2-:1|>CH-:1|-COO:3|>C<:1|-OH:1|Origin:1|-3;0;C7H7O7;No special notes for this compound.
-280.63;1.01699;-CH3:1|-CH2-:1|>CH-:1|-COO:3|>C<:1|-OH:1|Origin:1|-3;0;C7H7O7;No special notes for this compound.
-123.66;2.32235;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-OH:4|Origin:1|0;0;C8H10O4;No special notes for this compound.
-125.78;1.81267;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|>CH-:1|-COO:1|-OH:2|Origin:1|-1;0;C9H9O4;No special notes for this compound.
-86.3;0.612326;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-111.88;0.433247;-CH2-:1|-CH=O:1|-COO:1|Origin:1|-1;0;C3H3O3;No special notes for this compound.
-32.19;2.30577;-CH3:1|-CH2-:1|ring =CH-:2|ring =C<:1|-COO:1|ring =N-:1|ring -N<:1|Origin:1|heteroaromatic:1|-1;0;C6H7N2O2;No special notes for this compound.
-770.83;7.40106;-CH3:2|aromatic ring =CH-:4|=CH-:2|-CH2-:6|ring =CH-:2|aromatic ring =C<:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|CCCC:1|heteroaromatic:2|-3;0;C30H38N7O18P3SH;No special notes for this compound.
-791.61;7.28947;-CH3:2|aromatic ring =CH-:4|-CH2-:6|ring =CH-:2|aromatic ring =C<:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C28H36N7O18P3SH;No special notes for this compound.
36.24;3.54855;aromatic ring =CH-:4|ring -CH2-:2|two fused rings >C=:2|ring -CH<:1|=C<:1|-NH2:2|dbl sgl ring =N<:1|-OH:1|Origin:1|1;0;C10H14N3O;No special notes for this compound.
-29.38;0.717396;-CH3:2|-CH2-:2|-CH=O:1|>CH-:1|Origin:1|0;0;C6H12O;No special notes for this compound.
-29.38;0.717396;-CH3:2|-CH2-:2|-CH=O:1|>CH-:1|Origin:1|0;0;C6H12O;No special notes for this compound.
-29.38;0.717396;-CH3:2|-CH2-:2|-CH=O:1|>CH-:1|Origin:1|0;0;C6H12O;No special notes for this compound.
NONE;NONE;-CH3:1|-CH2-:4|aromatic ring =CH-:4|aromatic ring =C<:2|>C=O:1|unlabeled atoms:4|-OH:1|amide:1|-NH-:1|Origin:1|-1;0;C12H17N2O4S;Formation energy not estimated due to the presence of 4 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;aromatic ring =CH-:4|aromatic ring =C<:2|-NO2:1|-SO4:1|Origin:1|-1;0;C6H4NO6S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: -NO2:1|
NONE;NONE;aromatic ring =CH-:4|aromatic ring =C<:2|-NO2:1|-OH:1|Origin:1|0;0;C6H5NO3;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: -NO2:1|
-112.2;3.33327;-CH3:1|ring =CH-:1|-CH2-:1|ring =C<:4|-COO:1|ring =N-:1|-OH:2|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C8H8NO4;No special notes for this compound.
-157.32;14.4279;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring >C=O:1|ring -CH<:1|two fused rings >C<:2|-SO4:1|Origin:1|-1;0;C19H29O5S;No special notes for this compound.
-42.82;14.3625;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring >C=O:1|ring -CH<:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C19H30O2;No special notes for this compound.
NONE;NONE;-CH3:3|aromatic ring =CH-:3|ring =CH-:1|-CH2-:1|ring =C<:5|aromatic ring =C<:1|two fused rings >C=:2|ring =N-:2|ring -NH-:1|-OH:1|>S=O:1|-O-:2|Origin:1|heteroaromatic:2|0;0;C16H17N3O4S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
-64.83;13.6374;-CH3:2|ring -CH2-:7|ring =CH-:1|ring >C=O:1|two fused rings >CH-:3|two fused rings >C=:1|ring -CH<:2|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C19H28O3;No special notes for this compound.
-64.83;13.6374;-CH3:2|ring -CH2-:7|ring =CH-:1|ring >C=O:1|two fused rings >CH-:3|two fused rings >C=:1|ring -CH<:2|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C19H28O3;No special notes for this compound.
30.13;13.6378;-CH3:5|-CH2-:3|ring =CH-:2|ring -CH2-:7|>CH-:2|two fused rings >C=:2|ring -CH<:2|two fused rings >CH-:2|two fused rings >C<:2|-OH:1|Origin:1|CCCC:1|0;0;C27H44O;No special notes for this compound.
-36.68;0.601351;-CH3:1|-CH2-:1|>C=O:1|-NH3:1|Origin:1|1;0;C3H8NO;No special notes for this compound.
-56.09;2.02098;ring -CH2-:3|ring =CH-:1|ring -CH<:1|-COO:1|ring =N-:1|Origin:1|-1;0;C6H8NO2;No special notes for this compound.
-109.81;0.825643;-CH2-:3|-CH=O:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C6H11NO3;No special notes for this compound.
-189.02;1.59802;-CH2-:2|>CH-:3|-OH:5|Origin:1|0;0;C5H12O5;No special notes for this compound.
-33.4;1;acetaldehyde:1|0;0;C2H4O;No special notes for this compound.
-212.63;3.26946;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:4|ring -O-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-425.13;3.21651;-CH3:1|-CH2-:1|>C=O:1|ring -CH<:5|-OH:3|-OPO3:1|ring -O-:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9PH;No special notes for this compound.
-108.23;8.18462;-CH3:1|ring -CH2-:2|ring =CH-:2|aromatic ring =CH-:1|two fused rings >C=:2|two fused rings >CH-:2|ring >C=O:1|aromatic ring =C<:1|two fused rings >C=:4|ring -O-CO-:1|-O-:1|ring -O-:2|Origin:1|OCCC:2|CCCC:1|0;0;C17H12O6;No special notes for this compound.
-118.36;13.642;-CH3:1|ring -CH2-:7|ring =CH-:1|-CH2-:1|-CH=O:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:2|>C=O:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C21H28O5;No special notes for this compound.
-118.36;13.642;-CH3:1|ring -CH2-:7|ring =CH-:1|-CH2-:1|-CH=O:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:2|>C=O:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C21H28O5;No special notes for this compound.
-126.27;2.16885;=CH-:3|=C<:1|-COO:2|-NH3:1|Origin:1|OCCC:2|CCCC:1|-1;0;C6H6NO4;No special notes for this compound.
-42.82;14.3625;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:1|ring >C=O:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C19H30O2;No special notes for this compound.
-42.82;14.3625;-CH3:2|ring -CH2-:9|two fused rings >CH-:4|ring -CH<:1|ring >C=O:1|two fused rings >C<:2|-OH:1|Origin:1|0;0;C19H30O2;No special notes for this compound.
42.71;3.25774;-CH3:2|aromatic ring =CH-:5|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|ring >C=O:1|ring -N<:2|amide:1|Origin:1|OCCC:1|0;0;C11H12N2O;No special notes for this compound.
NONE;NONE;-CH3:3|TRWCH2RW:2|T3WWCHW:3|two fused rings >C<:1|T3WWCWW:1|ring -O-:1|Origin:1|threemember:1|0;0;C10H16O;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCH2RW:2|T3WWCHW:3|T3WWCWW:1|
NONE;NONE;-CH3:3|TRWCHdblRW:1|TRWCH2RW:2|TRWCRWdblW:1|T3WWCHW:2|two fused rings >C<:1|Origin:1|Hydrocarbon:1|0;0;C10H16;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCHdblRW:1|TRWCH2RW:2|TRWCRWdblW:1|T3WWCHW:2|
-23.56;13.7558;-CH3:3|ring -CH2-:8|ring =CH-:1|>CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C21H32O2;No special notes for this compound.
NONE;NONE;-CH3:11|-CH2-:13|aromatic ring =CH-:2|unlabeled atoms:19|ring =CH-:1|aromatic ring =C<:2|>CH-:1|ring -CH<:8|two fused rings >C=:2|>C=O:7|ring >C<:4|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|-OPO3-:1|ring -O-:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:1|0;0;C62H90N13O14P;Formation energy not estimated due to the presence of 19 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-CH3:11|-CH2-:13|aromatic ring =CH-:2|unlabeled atoms:19|ring =CH-:1|aromatic ring =C<:2|>CH-:1|ring -CH<:8|two fused rings >C=:2|>C=O:7|ring >C<:4|ring -NH-:1|dbl sgl ring =N<:1|-OH:2|-OPO3-:1|ring -O-:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:1|0;0;C62H90N13O14P;Formation energy not estimated due to the presence of 19 atoms that could not be assigned to any of the existing set of structural groups. 
-180.06;2.7387;ring -CH2-:1|ring -CH<:4|-OH:4|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-195.35;1.4297;-CH3:1|-CH2-:1|>C=O:1|>CH-:1|-COO:2|amide:1|-NH-:1|Origin:1|-2;0;C6H7NO5;No special notes for this compound.
-22.61;4.8525;-CH3:8|-CH2-:9|ring -CH2-:2|>CH-:3|aromatic ring =C<:4|two fused rings >C=:2|ring >C<:1|-OH:1|ring -O-:1|Origin:1|0;0;C29H50O2;No special notes for this compound.
-22.61;4.8525;-CH3:8|-CH2-:9|ring -CH2-:2|>CH-:3|aromatic ring =C<:4|two fused rings >C=:2|ring >C<:1|-OH:1|ring -O-:1|Origin:1|0;0;C29H50O2;No special notes for this compound.
42.79;5.3864;-CH3:8|-CH2-:6|=CH-:3|ring -CH2-:2|=C<:3|aromatic ring =C<:4|two fused rings >C=:2|ring >C<:1|-OH:1|ring -O-:1|Origin:1|0;0;C29H44O2;No special notes for this compound.
42.79;5.3864;-CH3:8|-CH2-:6|=CH-:3|ring -CH2-:2|=C<:3|aromatic ring =C<:4|two fused rings >C=:2|ring >C<:1|-OH:1|ring -O-:1|Origin:1|0;0;C29H44O2;No special notes for this compound.
-31.03;3.92523;-CH3:3|-CH2-:1|-COO:1|>N<:1|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-121.55;0.533651;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C4H7O3;No special notes for this compound.
-121.55;0.533651;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-OH:1|Origin:1|-1;0;C4H7O3;No special notes for this compound.
-20.98;4.49126;-CH3:7|-CH2-:9|ring -CH2-:2|aromatic ring =CH-:1|>CH-:3|aromatic ring =C<:3|two fused rings >C=:2|ring >C<:1|-OH:1|ring -O-:1|Origin:1|0;0;C28H48O2;No special notes for this compound.
-20.98;4.49126;-CH3:7|-CH2-:9|ring -CH2-:2|aromatic ring =CH-:1|>CH-:3|aromatic ring =C<:3|two fused rings >C=:2|ring >C<:1|-OH:1|ring -O-:1|Origin:1|0;0;C28H48O2;No special notes for this compound.
-53.05;1.6395;aromatic ring =CH-:5|aromatic ring =C<:1|-COO:1|Origin:1|OCCC:1|-1;0;C7H5O2;No special notes for this compound.
-53.05;1.6395;aromatic ring =CH-:5|aromatic ring =C<:1|-COO:1|Origin:1|OCCC:1|-1;0;C7H5O2;No special notes for this compound.
-92.32;4.44137;-CH3:6|-CH2-:7|>CH-:3|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C18H35NO4;No special notes for this compound.
241.2;12.4022;-CH3:10|=CH-:14|ring -CH2-:6|=C<:4|ring =C<:4|ring >C<:2|Origin:1|CCCC:10|Hydrocarbon:1|0;0;C40H56;No special notes for this compound.
9.97;1.96319;=CH2:1|-CH3:2|ring =CH-:1|ring -CH2-:2|=C<:1|ring =C<:1|ring -CH<:2|-OH:1|Origin:1|0;0;C10H16O;No special notes for this compound.
-12.08;14.9133;-CH3:2|=CH2:1|ring -CH2-:7|=CH-:2|-CH2-:1|>CH-:1|ring >C=:3|ring -CH<:3|two fused rings >CH-:1|-COO:1|two fused rings >C<:1|-OH:2|Origin:1|CCCC:2|-1;0;C23H33O4;No special notes for this compound.
-12.08;14.9133;-CH3:2|=CH2:1|ring -CH2-:7|=CH-:2|-CH2-:1|>CH-:1|ring >C=:3|ring -CH<:3|two fused rings >CH-:1|-COO:1|two fused rings >C<:1|-OH:2|Origin:1|CCCC:2|-1;0;C23H33O4;No special notes for this compound.
-12.08;14.9133;-CH3:2|=CH2:1|ring -CH2-:7|=CH-:2|-CH2-:1|>CH-:1|ring >C=:3|ring -CH<:3|two fused rings >CH-:1|-COO:1|two fused rings >C<:1|-OH:2|Origin:1|CCCC:2|-1;0;C23H33O4;No special notes for this compound.
-901.69;7.19732;-CH3:3|-CH2-:7|ring =CH-:2|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|-COO:1|>C<:2|-NH2:1|ring =N-:3|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C26H37N7O20P3SH;No special notes for this compound.
57.45;5.15809;-CH3:1|-CH2-:10|=CH-:10|-COO:1|Origin:1|-1;0;C22H33O2;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-28.6568;1;cmonox:1|0;0;CO;No special notes for this compound.
-71.75;2.2001;aromatic ring =CH-:4|=CH-:2|aromatic ring =C<:2|-COO:1|-OH:1|Origin:1|OCCC:1|CCCC:1|-1;0;C9H7O3;No special notes for this compound.
-27.19;3.45968;aromatic ring =CH-:4|ring =CH-:2|two fused rings >C=:2|ring -O-CO-:1|Origin:1|OCCC:1|CCCC:1|0;0;C9H6O2;No special notes for this compound.
-101.66;4.0979;-CH3:4|-CH2-:3|>CH-:1|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C10H19NO4;No special notes for this compound.
-6.19;5.59749;-CH3:1|ring -CH2-:1|ring >C=O:1|ring >C=:1|=NH:1|ring -N<:1|amide:1|ring -NH-:1|Origin:1|0;0;C4H7N3O;No special notes for this compound.
-130.78;13.6603;-CH3:2|ring -CH2-:7|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|>C=O:1|two fused rings >C<:2|ring >C<:1|-OH:3|Origin:1|OCCC:1|0;0;C21H30O5;No special notes for this compound.
-130.78;13.6603;-CH3:2|ring -CH2-:7|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|>C=O:1|two fused rings >C<:2|ring >C<:1|-OH:3|Origin:1|OCCC:1|0;0;C21H30O5;No special notes for this compound.
-91.61;13.6433;-CH3:2|ring -CH2-:7|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:2|>C=O:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C21H30O4;No special notes for this compound.
-91.61;13.6433;-CH3:2|ring -CH2-:7|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:2|>C=O:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C21H30O4;No special notes for this compound.
-91.61;13.6433;-CH3:2|ring -CH2-:7|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:2|>C=O:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C21H30O4;No special notes for this compound.
NONE;NONE;cyanide:1|0;0;CHN;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: cyanide:1|
NONE;NONE;-CH2-:1|>CH-:1|-COO:1|-NH3:1|-SH:1|unlabeled atoms:1|Origin:1|0;0;C3H7NO2S2;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
-345.38;3.83089;ring =CH-:2|-CH2-:1|ring -CH<:4|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8PH;No special notes for this compound.
-86.3;0.612326;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-86.3;0.612326;-CH3:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;No special notes for this compound.
-247.7;1.44237;-CH2-:1|>CH-:2|>C=O:2|-COO:1|-OH:3|Origin:1|OCCO:2|-1;0;C6H7O7;No special notes for this compound.
-93.04;3.6759;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O4;No special notes for this compound.
-305.54;3.66372;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:1|-OPO3:1|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O7PH;No special notes for this compound.
57.45;5.15809;-CH3:1|-CH2-:10|=CH-:10|-COO:1|Origin:1|-1;0;C22H33O2;No special notes for this compound.
-93.04;3.6759;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring =C<:1|ring >C=O:1|-NH2:1|ring =N-:1|-OH:2|ring -O-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O4;No special notes for this compound.
-156.73;14.346;-CH3:3|-CH2-:3|ring -CH2-:8|>CH-:1|two fused rings >CH-:4|ring -CH<:3|>C=O:1|-COO:1|two fused rings >C<:2|-OH:2|amide:1|-NH-:1|Origin:1|-1;0;C26H42NO5;No special notes for this compound.
-156.73;14.346;-CH3:3|-CH2-:3|ring -CH2-:8|>CH-:1|two fused rings >CH-:4|ring -CH<:3|>C=O:1|-COO:1|two fused rings >C<:2|-OH:2|amide:1|-NH-:1|Origin:1|-1;0;C26H42NO5;No special notes for this compound.
-55.96;5.37366;ring -CH2-:1|-CH2-:1|ring =CH-:1|ring -CH<:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O4;No special notes for this compound.
-260.64;1.43823;-CH2-:1|>CH-:3|>C=O:1|-COO:1|-OH:4|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-298.36;1.80802;-CH3:1|-CH2-:3|>C=O:2|-OPO3:1|-S-:1|Origin:1|OCCO:1|-1;0;C6H9O6PSH;No special notes for this compound.
-100.68;1.63527;-CH3:1|-CH2-:2|>C=O:1|-COO:1|-S-:1|Origin:1|OCCO:1|-1;0;C5H7O3S;No special notes for this compound.
9.49;3.60143;-CH3:1|-CH2-:12|=CH-:6|-COO:1|Origin:1|-1;0;C20H33O2;No special notes for this compound.
30.44;2.65219;-CH3:1|aromatic ring =CH-:5|ring =CH-:1|ring =C<:1|aromatic ring =C<:1|ring >C=O:1|ring -NH-:1|amide:1|ring -N<:1|Origin:1|OCCC:1|0;0;C10H10N2O;No special notes for this compound.
-778.11;7.27084;-CH3:5|-CH2-:9|ring =CH-:2|>CH-:3|ring -CH<:4|>C=O:3|two fused rings >C=:2|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C30H48N7O17P3SH;No special notes for this compound.
-95.56;4.35726;-CH3:6|-CH2-:5|>CH-:3|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C16H31NO4;No special notes for this compound.
-95.56;4.35726;-CH3:6|-CH2-:5|>CH-:3|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C16H31NO4;No special notes for this compound.
-95.56;4.35726;-CH3:6|-CH2-:5|>CH-:3|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C16H31NO4;No special notes for this compound.
-92.32;4.44137;-CH3:6|-CH2-:7|>CH-:3|-COO:1|-O-CO-:1|>N<:1|Origin:1|0;0;C18H35NO4;No special notes for this compound.
-232.24;1.39245;-CH2-:1|>CH-:3|-COO:1|-OH:4|Origin:1|-1;0;C5H9O6;No special notes for this compound.
-232.24;1.39245;-CH2-:1|>CH-:3|-COO:1|-OH:4|Origin:1|-1;0;C5H9O6;No special notes for this compound.
-195.82;1.01301;-CH2-:1|>CH-:2|-COO:1|-OH:3|Origin:1|-1;0;C4H7O5;No special notes for this compound.
-144.58;0.958182;-CH2-:2|>CH-:1|>C=O:1|-OH:3|Origin:1|0;0;C4H8O4;No special notes for this compound.
-164.87;2.55776;aromatic ring =CH-:3|-CH2-:2|aromatic ring =C<:3|-NH3:1|-OH:1|-SO4:1|Origin:1|0;0;C8H11NO5S;No special notes for this compound.
-141.78;2.40425;ring -CH2-:1|-CH2-:1|ring -CH<:3|-OH:3|ring -O-:1|Origin:1|0;0;C5H10O4;No special notes for this compound.
-145.43;3.60883;ring =CH-:2|ring -CH2-:1|-CH2-:1|ring -CH<:3|ring >C=O:2|-OH:2|ring -O-:1|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|0;0;C9H12N2O5;No special notes for this compound.
-142.15;10.9886;-CH3:1|ring -CH2-:2|aromatic ring =CH-:1|two fused rings >C=:2|ring >C=O:1|aromatic ring =C<:1|two fused rings >C=:4|two fused rings >CH-:4|ring -O-CO-:1|-O-:1|ring -O-:3|Origin:1|OCCC:2|CCCC:1|threemember:1|0;0;C17H12O7;No special notes for this compound.
53.21;5.46939;-CH3:2|aromatic ring =CH-:14|-CH2-:4|ring -CH2-:4|aromatic ring =C<:4|ring -CH<:1|>C=O:1|>CH-:1|>C<:1|ring -N<:1|-OH:1|-O-:1|Origin:1|OCCC:1|0;0;C32H39NO3;No special notes for this compound.
53.21;5.46939;-CH3:2|aromatic ring =CH-:14|-CH2-:4|ring -CH2-:4|aromatic ring =C<:4|ring -CH<:1|>C=O:1|>CH-:1|>C<:1|ring -N<:1|-OH:1|-O-:1|Origin:1|OCCC:1|0;0;C32H39NO3;No special notes for this compound.
89.44;5.46557;-CH3:3|aromatic ring =CH-:14|-CH2-:3|ring -CH2-:4|aromatic ring =C<:4|ring -CH<:1|>C=O:1|>CH-:1|>C<:1|ring -N<:1|-O-:1|Origin:1|OCCC:1|0;0;C32H39NO2;No special notes for this compound.
89.44;5.46557;-CH3:3|aromatic ring =CH-:14|-CH2-:3|ring -CH2-:4|aromatic ring =C<:4|ring -CH<:1|>C=O:1|>CH-:1|>C<:1|ring -N<:1|-O-:1|Origin:1|OCCC:1|0;0;C32H39NO2;No special notes for this compound.
NONE;NONE;-CH3:1|ring -CH2-:3|two fused rings >CH-:2|ring -CH<:2|-COO:1|T24RWNRWW:1|-OH:1|Origin:1|-1;0;C9H14NO3;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: T24RWNRWW:1|
31.85;4.26295;-CH3:1|-CH2-:10|=CH-:8|-COO:1|Origin:1|-1;0;C20H31O2;No special notes for this compound.
-38.47;2.66037;-CH3:1|-CH2-:14|=CH-:2|-COO:1|Origin:1|-1;0;C18H33O2;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
-23.54;8.65195;-CH3:1|ring -CH2-:6|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:1|-OH:2|Origin:1|0;0;C18H24O2;No special notes for this compound.
-63.38;8.54689;-CH3:1|ring -CH2-:5|aromatic ring =CH-:3|two fused rings >C=:2|aromatic ring =C<:1|two fused rings >CH-:3|ring -CH<:2|two fused rings >C<:1|-OH:3|Origin:1|0;0;C18H24O3;No special notes for this compound.
-43.44;1;ethanol:1|0;0;C2H6O;No special notes for this compound.
-784.18;7.01356;-CH3:2|-CH2-:6|ring =CH-:2|-CH=O:1|ring -CH<:4|>C=O:2|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C22H32N7O17P3SH;No special notes for this compound.
-354.91;4.0673;-CH3:5|-CH2-:7|=CH-:4|=C<:4|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C20H33O7P2H;No special notes for this compound.
-111.43;0.726298;-CH2-:2|-CH=O:1|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C5H9NO3;No special notes for this compound.
-156.73;14.346;-CH3:3|-CH2-:3|ring -CH2-:8|>CH-:1|two fused rings >CH-:4|ring -CH<:3|>C=O:1|-COO:1|two fused rings >C<:2|-OH:2|amide:1|-NH-:1|Origin:1|-1;0;C26H42NO5;No special notes for this compound.
-156.73;14.346;-CH3:3|-CH2-:3|ring -CH2-:8|>CH-:1|two fused rings >CH-:4|ring -CH<:3|>C=O:1|-COO:1|two fused rings >C<:2|-OH:2|amide:1|-NH-:1|Origin:1|-1;0;C26H42NO5;No special notes for this compound.
-86.25;4.87791;-CH3:1|-CH2-:9|=CH-:8|>CH-:3|-COO:2|-NH3:1|-OH:1|-S-:1|Origin:1|CCCC:2|-1;0;C23H36NO5S;No special notes for this compound.
-193.23;5.25397;-CH3:1|-CH2-:11|=CH-:8|>CH-:4|>C=O:1|-COO:3|-NH3:1|-OH:1|-S-:1|amide:1|-NH-:1|Origin:1|CCCC:2|-2;0;C28H42N2O8S;No special notes for this compound.
-308.3;5.48084;-CH2-:1|ring =CH-:1|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =C<:1|-NH2:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8PH;No special notes for this compound.
-212.38;4.20625;ring -CH<:3|two fused rings >CH-:2|ring -O-CO-:1|-OH:3|ring -O-:1|Origin:1|0;0;C6H8O6;No special notes for this compound.
-261.5;2.99756;ring -CH<:5|-COO:1|-OH:4|ring -O-:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-268.66;1.7793;-CH2-:1|>CH-:4|-COO:1|-OH:5|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-215.78;2.30166;-CH2-:1|>CH-:1|ring -CH<:3|ring -O-CO-:1|-OH:4|Origin:1|0;0;C6H10O6;No special notes for this compound.
-215.78;2.30166;-CH2-:1|>CH-:1|ring -CH<:3|ring -O-CO-:1|-OH:4|Origin:1|0;0;C6H10O6;No special notes for this compound.
-159.4;0.654042;-CH2-:1|>CH-:1|-COO:1|-OH:2|Origin:1|-1;0;C3H5O4;No special notes for this compound.
-394.12;2.63513;-CH2-:1|ring -CH<:4|-OH:3|-OPO3:1|ring -O-:1|Origin:1|-1;0;C5H9O8PH;No special notes for this compound.
-268.66;1.7793;-CH2-:1|>CH-:4|-COO:1|-OH:5|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-474;2.93972;ring -CH<:5|-COO:1|-OH:3|-OPO3:1|ring -O-:1|Origin:1|-2;0;C6H8O10PH;No special notes for this compound.
-66.67;3.44386;aromatic ring =CH-:3|ring =CH-:2|two fused rings >C=:2|aromatic ring =C<:1|ring -O-CO-:1|-OH:1|Origin:1|OCCC:1|CCCC:1|0;0;C9H6O3;No special notes for this compound.
-41.71;2.33968;-CH3:1|-CH2-:12|=CH-:2|-COO:1|Origin:1|-1;0;C16H29O2;No special notes for this compound.
-63.02;8.71471;-CH3:1|ring -CH2-:6|aromatic ring =CH-:2|two fused rings >C=:2|two fused rings >CH-:3|aromatic ring =C<:2|ring -CH<:1|two fused rings >C<:1|-OH:3|Origin:1|0;0;C18H24O3;No special notes for this compound.
-63.02;8.71471;-CH3:1|ring -CH2-:6|aromatic ring =CH-:2|two fused rings >C=:2|two fused rings >CH-:3|aromatic ring =C<:2|ring -CH<:1|two fused rings >C<:1|-OH:3|Origin:1|0;0;C18H24O3;No special notes for this compound.
-47.87;4.22587;-CH3:1|-CH2-:24|-COO:1|Origin:1|-1;0;C26H51O2;No special notes for this compound.
-89.36;1.73252;aromatic ring =CH-:4|-CH2-:1|aromatic ring =C<:2|-COO:1|-OH:1|Origin:1|-1;0;C8H7O3;No special notes for this compound.
-62.45;2.65231;-CH3:1|-CH2-:15|-COO:1|Origin:1|-1;0;C17H33O2;No special notes for this compound.
-148.92;0.638106;-CH2-:1|>C=O:1|-COO:1|-OH:1|Origin:1|OCCO:1|-1;0;C3H3O4;No special notes for this compound.
-439.09;25.498;-CH3:6|aromatic ring =CH-:15|ring -CH2-:2|ring -CH<:5|-O-CO-:4|aromatic ring =C<:3|two fused rings >C=:1|>CH-:2|ring =C<:1|two fused rings >CH-:2|ring >C=O:1|>C=O:1|two fused rings >C<:4|-OH:4|ring -O-:1|amide:1|-NH-:1|Origin:1|OCCC:3|0;0;C47H51NO15;No special notes for this compound.
-313.58;5.48702;-CH2-:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring -N<:1|-OH:2|-OPO3:1|ring -O-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N4O8PH;No special notes for this compound.
-439.84;1.15838;=CH2:1|-CH3:1|-CH2-:2|=C<:1|-OPO3:1|-OPO2-:1|Origin:1|-2;0;C5H9O7P2H;No special notes for this compound.
-329.4;2.25016;-CH2-:2|>CH-:5|>C=O:1|-COO:1|-OH:6|Origin:1|OCCO:1|-1;0;C9H15O9;No special notes for this compound.
-60.28;3.58635;aromatic ring =CH-:4|ring =CH-:1|two fused rings >C=:2|ring =C<:2|-COO:1|ring =N-:1|-OH:1|Origin:1|OCCN:1|heteroaromatic:1|-1;0;C10H6NO3;No special notes for this compound.
-376.76;6.0443;-CH2-:2|ring -CH<:10|-OH:8|ring -O-:2|-O-:1|Origin:1|0;0;C12H22O11;No special notes for this compound.
6.45;5.79715;-CH3:1|-CH2-:8|=CH-:8|ring -CH<:2|-COO:1|ring -O-:1|Origin:1|CCCC:2|threemember:1|-1;0;C20H29O3;No special notes for this compound.
-53.87;4.52771;-CH3:1|-CH2-:8|=CH-:8|>CH-:2|-COO:1|-OH:2|Origin:1|CCCC:2|-1;0;C20H31O4;No special notes for this compound.
-116.83;5.10439;-CH3:1|-CH2-:10|=CH-:8|>CH-:3|-COO:2|>C=O:1|-NH3:1|-OH:1|-S-:1|amide:1|-NH-:1|Origin:1|CCCC:2|-1;0;C25H39N2O6S;No special notes for this compound.
-116.83;5.10439;-CH3:1|-CH2-:10|=CH-:8|>CH-:3|-COO:2|>C=O:1|-NH3:1|-OH:1|-S-:1|amide:1|-NH-:1|Origin:1|CCCC:2|-1;0;C25H39N2O6S;No special notes for this compound.
-86.25;4.87791;-CH3:1|-CH2-:9|=CH-:8|>CH-:3|-COO:2|-NH3:1|-OH:1|-S-:1|Origin:1|CCCC:2|-1;0;C23H36NO5S;No special notes for this compound.
-193.23;5.25397;-CH3:1|-CH2-:11|=CH-:8|>CH-:4|>C=O:1|-COO:3|-NH3:1|-OH:1|-S-:1|amide:1|-NH-:1|Origin:1|CCCC:2|-2;0;C28H42N2O8S;No special notes for this compound.
53.49;2.72834;=CH2:1|-CH3:2|ring =CH-:1|ring -CH2-:3|=C<:1|ring =C<:1|ring -CH<:1|Origin:1|Hydrocarbon:1|0;0;C10H16;No special notes for this compound.
-181;1.28201;-CH2-:2|>CH-:2|>C=O:1|-OH:4|Origin:1|0;0;C5H10O5;No special notes for this compound.
-16.11;2.8784;-CH3:1|-CH2-:12|=CH-:4|-COO:1|Origin:1|-1;0;C18H31O2;No special notes for this compound.
-16.11;2.8784;-CH3:1|-CH2-:12|=CH-:4|-COO:1|Origin:1|-1;0;C18H31O2;No special notes for this compound.
6.25;3.40787;-CH3:1|-CH2-:10|=CH-:6|-COO:1|Origin:1|-1;0;C18H29O2;No special notes for this compound.
6.25;3.40787;-CH3:1|-CH2-:10|=CH-:6|-COO:1|Origin:1|-1;0;C18H29O2;No special notes for this compound.
45.44;7.90986;-CH3:5|-CH2-:3|ring -CH2-:7|ring =CH-:1|=CH-:2|>CH-:2|ring =C<:3|ring -CH<:2|two fused rings >CH-:1|two fused rings >C<:1|-OH:1|Origin:1|CCCC:2|0;0;C27H44O;No special notes for this compound.
30.13;13.6378;-CH3:5|-CH2-:3|ring =CH-:2|ring -CH2-:7|>CH-:2|two fused rings >C=:2|ring -CH<:2|two fused rings >CH-:2|two fused rings >C<:2|-OH:1|Origin:1|CCCC:1|0;0;C27H44O;No special notes for this compound.
-84.04;1.11846;-CH2-:4|>CH-:1|-COO:1|-NH3:2|Origin:1|1;0;C6H15N2O2;No special notes for this compound.
-108.81;0.979729;-CH2-:4|>C=O:1|-COO:1|-NH3:1|Origin:1|OCCO:1|0;0;C6H11NO3;No special notes for this compound.
-194.86;2.58306;-CH2-:2|>CH-:2|-COO:2|-NH3:1|-OH:1|-S-S-:1|Origin:1|-1;0;C6H10NO5S2;No special notes for this compound.
-346.88;1.79459;-CH3:1|-CH2-:2|>C=O:1|>CH-:2|-OH:2|-OPO3:1|-S-:1|Origin:1|-1;0;C6H11O7PSH;No special notes for this compound.
-41.9;1;methanol:1|0;0;CH4O;No special notes for this compound.
-65.21;2.95419;-CH3:2|aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-NH2-:1|-OH:2|-O-:1|Origin:1|1;0;C10H16NO3;No special notes for this compound.
-194.86;2.58306;-CH2-:2|>CH-:2|-COO:2|-NH3:1|-OH:1|-S-S-:1|Origin:1|-1;0;C6H10NO5S2;No special notes for this compound.
-1069.96;2.93095;ring -CH<:6|-OH:2|-OPO3:4|Origin:1|-4;0;C6H8O18P4H4;No special notes for this compound.
-644.96;2.8529;ring -CH<:6|-OH:4|-OPO3:2|Origin:1|-2;0;C6H10O12P2H2;No special notes for this compound.
-1069.96;2.93095;ring -CH<:6|-OH:2|-OPO3:4|Origin:1|-4;0;C6H8O18P4H4;No special notes for this compound.
-223.03;1.98174;-CH3:1|-CH2-:1|=C<:2|-COO:3|Origin:1|OCCC:2|-3;0;C7H5O6;No special notes for this compound.
-280.63;1.01699;-CH3:1|-CH2-:1|>CH-:1|-COO:3|>C<:1|-OH:1|Origin:1|-3;0;C7H7O7;No special notes for this compound.
-59.99;0.647043;-CH3:1|-CH=O:1|>C=O:1|Origin:1|OCCO:1|0;0;C3H4O2;No special notes for this compound.
-36.89;2.84018;ring =CH-:4|ring =C<:1|-COO:1|ring =N-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C6H4NO2;No special notes for this compound.
-798.47;7.56355;-CH2-:2|ring =CH-:2|ring -CH<:8|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:4|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:2|Origin:1|heteroaromatic:2|-3;0;C15H20N5O17P3H;No special notes for this compound.
NONE;NONE;-CH3:4|aromatic ring =CH-:4|ring =C<:4|aromatic ring =C<:2|ring -CH<:1|-O-CO-:2|ring -NH-:1|-NO2:1|Origin:1|OCCC:2|0;0;C17H18N2O6;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: -NO2:1|
NONE;NONE;NO:1|0;0;NO;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: NO:1|
43.071;4.68019;aromatic ring =CH-:8|two fused aromatic rings >C=:2|Origin:1|Hydrocarbon:1|0;0;C10H8;No special notes for this compound.
-202.91;2.59495;aromatic ring =CH-:3|-CH2-:1|aromatic ring =C<:3|>CH-:1|-NH3:1|-OH:2|-SO4:1|Origin:1|0;0;C8H11NO6S;No special notes for this compound.
-77.03;1.09858;-CH3:1|-CH2-:6|-COO:1|Origin:1|-1;0;C8H15O2;No special notes for this compound.
NONE;NONE;-CH3:4|aromatic ring =CH-:3|ring =CH-:1|-CH2-:1|ring =C<:5|aromatic ring =C<:1|two fused rings >C=:2|ring =N-:2|ring -NH-:1|>S=O:1|-O-:2|Origin:1|heteroaromatic:2|0;0;C17H19N3O3S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
28.36;5.6533;aromatic ring =CH-:4|ring =CH-:2|two fused rings >C=:2|two fused rings >CH-:2|ring -O-:1|Origin:1|CCCC:1|threemember:1|0;0;C10H8O;No special notes for this compound.
-133.32;4.53878;-CH2-:8|=CH-:8|>CH-:2|-COO:2|-OH:2|Origin:1|CCCC:2|-2;0;C20H28O6;No special notes for this compound.
-23.89;13.8128;-CH3:5|-CH2-:3|ring =CH-:1|ring -CH2-:8|>CH-:1|two fused rings >C=:1|ring -CH<:2|two fused rings >CH-:3|two fused rings >C<:2|>C<:1|-OH:2|Origin:1|0;0;C27H46O2;No special notes for this compound.
-748.96;7.24842;-CH3:2|aromatic ring =CH-:5|-CH2-:7|ring =CH-:2|aromatic ring =C<:1|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C29H38N7O17P3SH;No special notes for this compound.
NONE;NONE;-CH3:3|ring -CH2-:3|-CH2-:6|ring =CH-:2|two fused rings >CH-:2|ring -CH<:6|>C=O:3|two fused rings >C=:2|>CH-:1|ring =C<:1|>C<:1|-NH2:1|ring =N-:3|T24RWNRWW:1|ring -N<:1|-OH:3|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C30H45N8O18P3S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: T24RWNRWW:1|
13.58;2.09826;=CH2:1|-CH3:1|ring =CH-:1|ring -CH2-:3|-CH2-:1|=C<:1|ring =C<:1|ring -CH<:1|-OH:1|Origin:1|0;0;C10H16O;No special notes for this compound.
-114.42;2.6046;aromatic ring =CH-:5|-CH2-:3|aromatic ring =C<:1|>CH-:1|>C=O:2|-COO:1|amide:2|-NH2:1|-NH-:1|Origin:1|-1;0;C13H15N2O4;No special notes for this compound.
-114.42;2.6046;aromatic ring =CH-:5|-CH2-:3|aromatic ring =C<:1|>CH-:1|>C=O:2|-COO:1|amide:2|-NH2:1|-NH-:1|Origin:1|-1;0;C13H15N2O4;No special notes for this compound.
28.3;4.56348;-CH3:6|aromatic ring =CH-:4|-CH2-:10|=CH-:1|>CH-:3|=C<:1|ring =C<:2|two fused rings >C=:2|ring >C=O:2|Origin:1|OCCC:4|0;0;C31H46O2;No special notes for this compound.
28.3;4.56348;-CH3:6|aromatic ring =CH-:4|-CH2-:10|=CH-:1|>CH-:3|=C<:1|ring =C<:2|two fused rings >C=:2|ring >C=O:2|Origin:1|OCCC:4|0;0;C31H46O2;No special notes for this compound.
-64.83;2.41228;-CH3:5|-CH2-:10|>CH-:4|-COO:1|Origin:1|-1;0;C20H39O2;No special notes for this compound.
-85.13;0.357272;-CH3:1|-CH2-:1|-COO:1|Origin:1|-1;0;C3H5O2;No special notes for this compound.
-15.54;13.7548;-CH3:3|ring -CH2-:8|ring =CH-:1|>C=O:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|Origin:1|OCCC:1|0;0;C21H30O2;No special notes for this compound.
NONE;NONE;-CH3:1|-CH2-:8|=CH-:4|TRWCH2RW:1|>CH-:1|ring -CH<:2|two fused rings >CH-:2|-COO:1|-OH:1|ring -O-:2|Origin:1|-1;0;C20H31O5;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCH2RW:1|
-98.19;6.0884;-CH3:1|-CH2-:7|=CH-:3|ring -CH2-:2|>CH-:1|ring >C=:1|ring -CH<:2|two fused rings >CH-:2|-COO:1|-OH:2|ring -O-:1|Origin:1|-1;0;C20H31O5;No special notes for this compound.
-98.19;6.0884;-CH3:1|-CH2-:7|=CH-:3|ring -CH2-:2|>CH-:1|ring >C=:1|ring -CH<:2|two fused rings >CH-:2|-COO:1|-OH:2|ring -O-:1|Origin:1|-1;0;C20H31O5;No special notes for this compound.
-65.69;2.30391;-CH3:1|-CH2-:13|-COO:1|Origin:1|-1;0;C15H29O2;No special notes for this compound.
-244.68;3.31478;-CH3:1|-CH2-:2|ring =CH-:1|ring =C<:4|-NH3:1|ring =N-:1|-OH:1|-OPO3:1|Origin:1|heteroaromatic:1|0;0;C8H12N2O5PH;No special notes for this compound.
-32.18;3.32824;-CH3:1|-CH2-:2|ring =CH-:1|ring =C<:4|-NH3:1|ring =N-:1|-OH:2|Origin:1|heteroaromatic:1|1;0;C8H13N2O2;No special notes for this compound.
-272;3.3286;-CH3:1|ring =CH-:1|-CH=O:1|-CH2-:1|ring =C<:4|ring =N-:1|-OH:1|-OPO3:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C8H8NO6PH;No special notes for this compound.
-67.43;3.35277;-CH3:1|ring =CH-:1|-CH2-:2|ring =C<:4|ring =N-:1|-OH:3|Origin:1|heteroaromatic:1|0;0;C8H11NO3;No special notes for this compound.
-59.5;3.342;-CH3:1|ring =CH-:1|-CH2-:1|-CH=O:1|ring =C<:4|ring =N-:1|-OH:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C8H9NO3;No special notes for this compound.
26.13;5.3497;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-COO:1|ring >C<:1|Origin:1|OCCC:1|CCCC:4|-1;0;C20H27O2;No special notes for this compound.
26.13;5.3497;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-COO:1|ring >C<:1|Origin:1|OCCC:1|CCCC:4|-1;0;C20H27O2;No special notes for this compound.
-189.02;1.59802;-CH2-:2|>CH-:3|-OH:5|Origin:1|0;0;C5H12O5;No special notes for this compound.
-189.02;1.59802;-CH2-:2|>CH-:3|-OH:5|Origin:1|0;0;C5H12O5;No special notes for this compound.
70.9;5.33235;-CH3:5|=CH-:6|ring -CH2-:3|-CH2-:1|=C<:2|ring =C<:2|ring >C<:1|-OH:1|Origin:1|CCCC:4|0;0;C20H30O;No special notes for this compound.
70.9;5.33235;-CH3:5|=CH-:6|ring -CH2-:3|-CH2-:1|=C<:2|ring =C<:2|ring >C<:1|-OH:1|Origin:1|CCCC:4|0;0;C20H30O;No special notes for this compound.
70.9;5.33235;-CH3:5|=CH-:6|ring -CH2-:3|-CH2-:1|=C<:2|ring =C<:2|ring >C<:1|-OH:1|Origin:1|CCCC:4|0;0;C20H30O;No special notes for this compound.
-672.95;9.0193;-CH3:7|=CH-:6|ring -CH2-:3|-CH2-:6|ring =CH-:2|=C<:2|ring =C<:3|ring -CH<:4|>C=O:3|two fused rings >C=:2|>CH-:1|ring >C<:1|>C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|-OPO3:1|-OPO3-:1|-OPO2-:1|ring -O-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|CCCC:4|heteroaromatic:2|-3;0;C41H58N7O17P3SH;No special notes for this compound.
-186.07;6.15006;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-O-CO-:1|ring -CH<:5|-COO:1|ring >C<:1|-OH:3|ring -O-:1|Origin:1|OCCC:1|CCCC:4|-1;0;C26H35O8;No special notes for this compound.
-186.07;6.15006;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-O-CO-:1|ring -CH<:5|-COO:1|ring >C<:1|-OH:3|ring -O-:1|Origin:1|OCCC:1|CCCC:4|-1;0;C26H35O8;No special notes for this compound.
-186.07;6.15006;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-O-CO-:1|ring -CH<:5|-COO:1|ring >C<:1|-OH:3|ring -O-:1|Origin:1|OCCC:1|CCCC:4|-1;0;C26H35O8;No special notes for this compound.
-186.07;6.15006;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-O-CO-:1|ring -CH<:5|-COO:1|ring >C<:1|-OH:3|ring -O-:1|Origin:1|OCCC:1|CCCC:4|-1;0;C26H35O8;No special notes for this compound.
26.13;5.3497;-CH3:5|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-COO:1|ring >C<:1|Origin:1|OCCC:1|CCCC:4|-1;0;C20H27O2;No special notes for this compound.
-112.43;6.22516;-CH3:2|aromatic ring =CH-:2|-CH2-:2|aromatic ring =C<:2|two fused rings >C=:2|>CH-:3|two fused rings >C=:2|ring >C=O:1|ring =C<:1|ring =N-:3|ring -N<:1|-OH:5|Origin:1|OCCN:1|OCNC:1|CCNC:2|0;0;C17H20N4O6;No special notes for this compound.
-181.62;2.6995;-CH2-:1|ring -CH<:4|-OH:4|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-79.18;1.83511;-CH3:1|-CH2-:1|-COO:1|-NH2-:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-241.652;1.55306;-CH2-:1|>CH-:1|-COO:1|-OH:1|-SO3:1|Origin:1|-2;0;C3H4O6S;No special notes for this compound.
-270.94;2.77098;-CH3:1|-CH2-:15|>CH-:2|-NH3:1|-OH:1|-OPO3:1|Origin:1|0;0;C18H39NO5PH;No special notes for this compound.
-248.58;2.62461;-CH3:1|-CH2-:13|=CH-:2|>CH-:2|-NH3:1|-OH:1|-OPO3:1|Origin:1|0;0;C18H37NO5PH;No special notes for this compound.
28.61;4.1307;-CH3:1|-CH2-:8|=CH-:8|-COO:1|Origin:1|-1;0;C18H27O2;No special notes for this compound.
-217.42;1.63807;-OH:5|-CH2-:2|>CH-:3|>C=O:1|Origin:1|0;0;C6H12O6;No special notes for this compound.
-399.25;25.4802;-CH3:6|aromatic ring =CH-:15|ring -CH2-:3|ring -CH<:4|-O-CO-:4|aromatic ring =C<:3|two fused rings >CH-:2|two fused rings >C=:1|>CH-:2|ring =C<:1|ring >C=O:1|>C=O:1|two fused rings >C<:4|-OH:3|ring -O-:1|amide:1|-NH-:1|Origin:1|OCCC:3|0;0;C47H51NO14;No special notes for this compound.
NONE;NONE;WdblCdblW:1|=NH:1|WdblS:1|Origin:1|0;0;CHNS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: WdblCdblW:1|WdblS:1|
-195.763;14.4274;-CH3:3|-CH2-:4|ring -CH2-:8|>CH-:1|two fused rings >CH-:4|ring -CH<:3|>C=O:1|two fused rings >C<:2|-OH:2|-SO3:1|amide:1|-NH-:1|Origin:1|-1;0;C26H44NO6S;No special notes for this compound.
-195.763;14.4274;-CH3:3|-CH2-:4|ring -CH2-:8|>CH-:1|two fused rings >CH-:4|ring -CH<:3|>C=O:1|two fused rings >C<:2|-OH:2|-SO3:1|amide:1|-NH-:1|Origin:1|-1;0;C26H44NO6S;No special notes for this compound.
-680.33;5.72588;-CH3:2|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:7|ring >C=O:3|-OH:3|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C16H22N2O15P2;No special notes for this compound.
-686.89;5.85869;-CH3:2|ring -CH2-:1|ring =CH-:1|-CH2-:1|ring =C<:1|ring -CH<:8|ring >C=O:2|-OH:4|-OPO3-:1|-OPO2-:1|ring -O-:2|amide:2|ring -NH-:1|ring -N<:1|Origin:1|OCCC:1|-2;0;C16H24N2O15P2;No special notes for this compound.
NONE;NONE;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|ring -N<:1|-OPO3:1|-OPO2-:1|unlabeled atoms:1|Origin:1|heteroaromatic:2|-1;0;C12H17N4O7P2S;Formation energy not estimated due to the presence of 1 atoms that could not be assigned to any of the existing set of structural groups. 
-160.32;5.13408;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|dbl sgl ring =N<:1|-OPO3:1|ring -S-:1|Origin:1|heteroaromatic:2|0;0;C12H16N4O4PSH;No special notes for this compound.
78.23;6.13314;-CH3:1|-CH2-:10|=CH-:12|-COO:1|Origin:1|CCCC:1|-1;0;C24H35O2;No special notes for this compound.
60.69;5.28798;-CH3:1|-CH2-:12|=CH-:10|-COO:1|Origin:1|-1;0;C24H37O2;No special notes for this compound.
60.69;5.28798;-CH3:1|-CH2-:12|=CH-:10|-COO:1|Origin:1|-1;0;C24H37O2;No special notes for this compound.
22.32;5.26151;-CH3:1|-CH2-:14|=CH-:8|-COO:1|Origin:1|OCCC:1|CCCC:3|-1;0;C24H39O2;No special notes for this compound.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
52.18;5.13041;-CH3:2|-CH2-:3|ring =CH-:2|ring =C<:5|-NH2:1|ring =N-:2|dbl sgl ring =N<:1|-OH:1|ring -S-:1|Origin:1|heteroaromatic:2|1;0;C12H17N4OS;No special notes for this compound.
54.21;5.04934;-CH3:1|-CH2-:8|=CH-:10|-COO:1|Origin:1|-1;0;C20H29O2;No special notes for this compound.
NONE;NONE;-CH3:2|-CH2-:3|aromatic ring =CH-:4|aromatic ring =C<:2|>C=O:1|unlabeled atoms:4|amide:1|-NH-:1|Origin:1|-1;0;C12H17N2O3S;Formation energy not estimated due to the presence of 4 atoms that could not be assigned to any of the existing set of structural groups. 
-138.75;9.01743;aromatic ring =CH-:5|-CH2-:1|aromatic ring =C<:7|>CH-:1|-COO:1|aromatic -I:3|-NH3:1|-SO4:1|-O-:1|Origin:1|-1;0;C15H11NO7SI3;No special notes for this compound.
45.44;7.90986;-CH3:5|-CH2-:3|ring -CH2-:7|ring =CH-:1|=CH-:2|>CH-:2|ring =C<:3|ring -CH<:2|two fused rings >CH-:1|two fused rings >C<:1|-OH:1|Origin:1|CCCC:2|0;0;C27H44O;No special notes for this compound.
-139.49;13.8121;-CH3:2|ring -CH2-:8|ring =CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-SO4:1|Origin:1|OCCC:1|-1;0;C19H27O5S;No special notes for this compound.
-24.99;13.7437;-CH3:2|ring -CH2-:8|ring =CH-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-OH:1|Origin:1|OCCC:1|0;0;C19H28O2;No special notes for this compound.
-67.31;2.13005;-CH3:1|-CH2-:12|-COO:1|Origin:1|-1;0;C14H27O2;No special notes for this compound.
NONE;NONE;-CH3:1|-CH2-:8|=CH-:4|TRWCH2RW:1|>CH-:1|TRWCHRWW:2|T3WWCHW:2|-COO:1|-OH:1|T24RWORW:2|Origin:1|-1;0;C20H31O5;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCH2RW:1|TRWCHRWW:2|T3WWCHW:2|T24RWORW:2|
NONE;NONE;-CH3:1|-CH2-:8|=CH-:4|TRWCH2RW:1|>CH-:1|TRWCHRWW:2|T3WWCHW:2|-COO:1|-OH:1|T24RWORW:2|Origin:1|-1;0;C20H31O5;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: TRWCH2RW:1|TRWCHRWW:2|T3WWCHW:2|T24RWORW:2|
-125.39;2.25473;aromatic ring =CH-:4|-CH2-:2|aromatic ring =C<:2|-NH3:1|-SO4:1|Origin:1|0;0;C8H11NO4S;No special notes for this compound.
-90.93;6.47041;two fused rings >C=:2|ring >C=O:3|amide:4|ring -NH-:4|Origin:1|OCCC:1|0;0;C5H4N4O3;No special notes for this compound.
-90.93;6.47041;two fused rings >C=:2|ring >C=O:3|amide:4|ring -NH-:4|Origin:1|OCCC:1|0;0;C5H4N4O3;No special notes for this compound.
-38.47;2.66037;-CH3:1|-CH2-:14|=CH-:2|-COO:1|Origin:1|-1;0;C18H33O2;No special notes for this compound.
111.88;15.0331;-CH3:4|=CH2:1|-CH2-:3|ring -CH2-:8|=CH-:2|>CH-:2|ring >C=:3|ring -CH<:2|two fused rings >CH-:1|two fused rings >C<:1|-OH:1|Origin:1|CCCC:2|0;0;C27H44O;No special notes for this compound.
134.05;15.1467;-CH3:5|=CH2:1|ring -CH2-:8|=CH-:4|>CH-:3|ring >C=:3|ring -CH<:2|two fused rings >CH-:1|two fused rings >C<:1|-OH:1|Origin:1|CCCC:2|0;0;C28H44O;No special notes for this compound.
134.05;15.1467;-CH3:5|=CH2:1|ring -CH2-:8|=CH-:4|>CH-:3|ring >C=:3|ring -CH<:2|two fused rings >CH-:1|two fused rings >C<:1|-OH:1|Origin:1|CCCC:2|0;0;C28H44O;No special notes for this compound.
111.88;15.0331;-CH3:4|=CH2:1|-CH2-:3|ring -CH2-:8|=CH-:2|>CH-:2|ring >C=:3|ring -CH<:2|two fused rings >CH-:1|two fused rings >C<:1|-OH:1|Origin:1|CCCC:2|0;0;C27H44O;No special notes for this compound.
-106.78;1.96058;-CH2-:11|-COO:1|-OH:1|Origin:1|-1;0;C12H23O3;No special notes for this compound.
-100.3;2.65532;-CH2-:15|-COO:1|-OH:1|Origin:1|-1;0;C16H31O3;No special notes for this compound.
-61.22;13.7466;-CH3:1|ring -CH2-:8|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C19H28O3;No special notes for this compound.
-61.22;13.7466;-CH3:1|ring -CH2-:8|ring =CH-:1|-CH2-:1|two fused rings >C=:1|ring >C=O:1|two fused rings >CH-:3|ring -CH<:1|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C19H28O3;No special notes for this compound.
-103.54;2.30737;-CH2-:13|-COO:1|-OH:1|Origin:1|-1;0;C14H27O3;No special notes for this compound.
-43.65;14.3222;-CH3:5|-CH2-:3|ring -CH2-:8|>CH-:2|two fused rings >CH-:4|ring -CH<:3|two fused rings >C<:2|-OH:2|Origin:1|0;0;C27H48O2;No special notes for this compound.
-67.92;14.0553;-CH3:5|-CH2-:3|ring -CH2-:5|ring =CH-:2|>CH-:2|two fused rings >CH-:4|ring >C=O:1|ring -CH<:3|two fused rings >C<:2|-OH:2|Origin:1|OCCC:1|0;0;C27H44O3;No special notes for this compound.
-62.31;13.734;-CH3:5|-CH2-:2|ring -CH2-:7|ring =CH-:1|>CH-:3|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O3;No special notes for this compound.
-62.31;13.734;-CH3:5|-CH2-:2|ring -CH2-:7|ring =CH-:1|>CH-:3|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O3;No special notes for this compound.
-63.73;13.7253;-CH3:5|-CH2-:3|ring -CH2-:7|ring =CH-:1|>CH-:1|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|>C<:1|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O3;No special notes for this compound.
-63.73;13.7253;-CH3:5|-CH2-:3|ring -CH2-:7|ring =CH-:1|>CH-:1|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|>C<:1|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O3;No special notes for this compound.
-60.5;13.7148;-CH3:4|-CH2-:4|ring -CH2-:7|ring =CH-:1|>CH-:2|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O3;No special notes for this compound.
-60.5;13.7148;-CH3:4|-CH2-:4|ring -CH2-:7|ring =CH-:1|>CH-:2|two fused rings >C=:1|ring -CH<:3|two fused rings >CH-:3|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H46O3;No special notes for this compound.
-83.49;14.2509;-CH3:5|-CH2-:3|ring -CH2-:7|>CH-:2|two fused rings >CH-:4|ring -CH<:4|two fused rings >C<:2|-OH:3|Origin:1|0;0;C27H48O3;No special notes for this compound.
-189.02;1.59802;-CH2-:2|>CH-:3|-OH:5|Origin:1|0;0;C5H12O5;No special notes for this compound.
-20.98;4.49126;-CH3:7|-CH2-:9|ring -CH2-:2|aromatic ring =CH-:1|>CH-:3|aromatic ring =C<:3|two fused rings >C=:2|ring >C<:1|-OH:1|ring -O-:1|Origin:1|0;0;C28H48O2;No special notes for this compound.
-20.98;4.49126;-CH3:7|-CH2-:9|ring -CH2-:2|aromatic ring =CH-:1|>CH-:3|aromatic ring =C<:3|two fused rings >C=:2|ring >C<:1|-OH:1|ring -O-:1|Origin:1|0;0;C28H48O2;No special notes for this compound.
-9.12;6.05972;-CH3:1|ring =CH-:2|ring -CH<:4|two fused rings >C=:2|ring =C<:1|-NH2:1|ring =N-:3|ring -N<:1|-OH:2|ring -O-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O3;No special notes for this compound.
56.13;6.04257;-CH3:6|-CH2-:15|=CH-:6|ring -CH2-:3|=C<:2|ring =C<:2|-O-CO-:1|ring >C<:1|Origin:1|CCCC:4|0;0;C36H60O2;No special notes for this compound.
