ESTIMATED ENERGY;ESTIMATE UNCERTAINTY;GROUPS;MOLECULAR CHARGE DETERMINED FROM GROUPS;MOLECULAR CHARGE FROM INPUT FILE;MOLECULAR FORMULA;NOTES
-144.77;6.41389;two fused rings >C=:2|ring -NH-:3|ring >C=O:1|ring =N-:1|ring -CH<:1|ring -CH2-:1|ring =C<:1|-CH2-:3|-NH2:1|aromatic ring =C<:2|-CH=O:1|aromatic ring =CH-:4|>C=O:1|>CH-:1|-COO:2|amide:3|-N<:1|-NH-:1|Origin:1|OCCC:2|CCNC:1|-2;0;C20H21N7O7;No special notes for this compound.
-158.68;4.25686;-OH:1|-CH2-:22|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|0;0;C27H52O5;No special notes for this compound.
-158.68;4.25686;-OH:1|-CH2-:22|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|0;0;C27H52O5;No special notes for this compound.
-152.2;4.90319;-OH:1|-CH2-:26|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|0;0;C31H60O5;No special notes for this compound.
-152.2;4.90319;-OH:1|-CH2-:26|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|0;0;C31H60O5;No special notes for this compound.
-107.48;4.67643;-OH:1|-CH2-:22|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|0;0;C31H56O5;No special notes for this compound.
-107.48;4.67643;-OH:1|-CH2-:22|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|0;0;C31H56O5;No special notes for this compound.
-145.72;5.56313;-OH:1|-CH2-:30|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|0;0;C35H68O5;No special notes for this compound.
-145.72;5.56313;-OH:1|-CH2-:30|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|0;0;C35H68O5;No special notes for this compound.
-101;5.27156;-OH:1|-CH2-:26|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|0;0;C35H64O5;No special notes for this compound.
-101;5.27156;-OH:1|-CH2-:26|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|0;0;C35H64O5;No special notes for this compound.
-139.24;6.23236;-OH:1|-CH2-:34|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|0;0;C39H76O5;No special notes for this compound.
-139.24;6.23236;-OH:1|-CH2-:34|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|0;0;C39H76O5;No special notes for this compound.
-94.52;5.89037;-OH:1|-CH2-:30|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|0;0;C39H72O5;No special notes for this compound.
-94.52;5.89037;-OH:1|-CH2-:30|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|0;0;C39H72O5;No special notes for this compound.
-79.95;0.652695;>CH-:1|-CH2-:1|-CH3:1|-OH:2|Origin:1|0;0;C3H8O2;No special notes for this compound.
-79.95;0.652695;>CH-:1|-CH2-:1|-CH3:1|-OH:2|Origin:1|0;0;C3H8O2;No special notes for this compound.
-79.95;0.652695;>CH-:1|-CH2-:1|-CH3:1|-OH:2|Origin:1|0;0;C3H8O2;No special notes for this compound.
-79.95;0.652695;>CH-:1|-CH2-:1|-CH3:1|-OH:2|Origin:1|0;0;C3H8O2;No special notes for this compound.
-79.95;0.652695;>CH-:1|-CH2-:1|-CH3:1|-OH:2|Origin:1|0;0;C3H8O2;No special notes for this compound.
-79.95;0.652695;>CH-:1|-CH2-:1|-CH3:1|-OH:2|Origin:1|0;0;C3H8O2;No special notes for this compound.
-586.8;0.719433;-CO-OPO3-:1|>CH-:1|-CH2-:1|-OH:1|-OPO3:1|Origin:1|-2;0;C3H5O10P2;No special notes for this compound.
-1010.68;18.1185;ring -CH<:30|-O-:5|ring -O-:6|-CH2-:6|-OH:20|Origin:1|0;0;C36H62O31;No special notes for this compound.
-1010.68;18.1185;ring -CH<:30|-O-:5|ring -O-:6|-CH2-:6|-OH:20|Origin:1|0;0;C36H62O31;No special notes for this compound.
-1010.68;18.1185;ring -CH<:30|-O-:5|ring -O-:6|-CH2-:6|-OH:20|Origin:1|0;0;C36H62O31;No special notes for this compound.
-4.4;1.17709;-CH2-:5|-NH3:2|Origin:1|2;0;C5H16N2;No special notes for this compound.
-4.4;1.17709;-CH2-:5|-NH3:2|Origin:1|2;0;C5H16N2;No special notes for this compound.
-4.4;1.17709;-CH2-:5|-NH3:2|Origin:1|2;0;C5H16N2;No special notes for this compound.
-332.94;2.80745;-CH2-:14|-O-CO-:1|-CH3:1|-OPO3-:1|>CH-:1|-OH:1|-NH3:1|Origin:1|0;0;C17H36NO7P;No special notes for this compound.
-329.7;3.1196;-OPO3-:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C19H40NO7P;No special notes for this compound.
-308;3.05812;-OPO3-:1|-CH2-:15|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|=CH-:1|=CH2:1|Origin:1|0;0;C19H38NO7P;No special notes for this compound.
-326.46;3.43929;-OPO3-:1|-CH2-:18|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C21H44NO7P;No special notes for this compound.
-304.1;3.26633;-OPO3-:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|=CH-:2|-CH3:1|Origin:1|0;0;C21H42NO7P;No special notes for this compound.
-323.22;3.7646;-OPO3-:1|-CH2-:20|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C23H48NO7P;No special notes for this compound.
-300.86;3.57291;-OPO3-:1|-CH2-:18|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|=CH-:2|-CH3:1|Origin:1|0;0;C23H46NO7P;No special notes for this compound.
-404.61;2.9184;-OPO3-:1|-CH2-:14|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C18H36O9P;No special notes for this compound.
-401.37;3.21981;-OPO3-:1|-CH2-:16|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C20H40O9P;No special notes for this compound.
-379.67;3.16028;-OPO3-:1|-CH2-:15|>CH-:2|-OH:3|-O-CO-:1|=CH-:1|=CH2:1|Origin:1|-1;0;C20H38O9P;No special notes for this compound.
-398.13;3.53044;-OPO3-:1|-CH2-:18|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C22H44O9P;No special notes for this compound.
-375.77;3.36217;-OPO3-:1|-CH2-:16|>CH-:2|-OH:3|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-1;0;C22H42O9P;No special notes for this compound.
-394.89;3.84805;-OPO3-:1|-CH2-:20|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C24H48O9P;No special notes for this compound.
-372.53;3.66074;-OPO3-:1|-CH2-:18|>CH-:2|-OH:3|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-1;0;C24H46O9P;No special notes for this compound.
-349.93;2.33633;-OPO3:1|-CH2-:12|>CH-:1|-OH:1|-O-CO-:1|-CH3:1|Origin:1|-2;0;C15H29O7P;No special notes for this compound.
-349.93;2.33633;-OPO3:1|-CH2-:12|>CH-:1|-OH:1|-O-CO-:1|-CH3:1|Origin:1|-2;0;C15H29O7P;No special notes for this compound.
-321.09;2.82823;-OPO3:1|-CH2-:14|>CH-:1|-OH:1|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-2;0;C19H35O7P;No special notes for this compound.
-321.09;2.82823;-OPO3:1|-CH2-:14|>CH-:1|-OH:1|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-2;0;C19H35O7P;No special notes for this compound.
-343.45;2.98529;-OPO3:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|-CH3:1|Origin:1|-2;0;C19H37O7P;No special notes for this compound.
-343.45;2.98529;-OPO3:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|-CH3:1|Origin:1|-2;0;C19H37O7P;No special notes for this compound.
-317.85;3.13831;-OPO3:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-2;0;C21H39O7P;No special notes for this compound.
-317.85;3.13831;-OPO3:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-2;0;C21H39O7P;No special notes for this compound.
-340.21;3.31795;-OPO3:1|-CH2-:18|>CH-:1|-OH:1|-O-CO-:1|-CH3:1|Origin:1|-2;0;C21H41O7P;No special notes for this compound.
-340.21;3.31795;-OPO3:1|-CH2-:18|>CH-:1|-OH:1|-O-CO-:1|-CH3:1|Origin:1|-2;0;C21H41O7P;No special notes for this compound.
-59.27;1.69239;ring -CH<:1|-COO:1|ring -CH2-:2|ring =N-:1|ring =CH-:1|Origin:1|-1;0;C5H6NO2;No special notes for this compound.
-324.33;2.52892;-OPO3:1|-CH2-:12|>CH-:1|-OH:1|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-2;0;C17H31O7P;No special notes for this compound.
-324.33;2.52892;-OPO3:1|-CH2-:12|>CH-:1|-OH:1|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-2;0;C17H31O7P;No special notes for this compound.
-346.69;2.65742;-OPO3:1|-CH2-:14|>CH-:1|-OH:1|-O-CO-:1|-CH3:1|Origin:1|-2;0;C17H33O7P;No special notes for this compound.
-346.69;2.65742;-OPO3:1|-CH2-:14|>CH-:1|-OH:1|-O-CO-:1|-CH3:1|Origin:1|-2;0;C17H33O7P;No special notes for this compound.
-193.43;7.57691;ring -CH<:2|two fused rings >CH-:2|ring -N<:1|ring -O-:2|ring -OPO2-:1|two fused rings >C=:2|ring =CH-:2|ring =N-:3|-CH2-:1|ring =C<:1|-OH:1|-NH2:1|Origin:1|heteroaromatic:2|-1;0;C10H11N5O6P;No special notes for this compound.
-193.43;7.57691;ring -CH<:2|two fused rings >CH-:2|ring -N<:1|ring -O-:2|ring -OPO2-:1|two fused rings >C=:2|ring =CH-:2|ring =N-:3|-CH2-:1|ring =C<:1|-OH:1|-NH2:1|Origin:1|heteroaromatic:2|-1;0;C10H11N5O6P;No special notes for this compound.
-280.96;5.93975;two fused rings >CH-:2|ring -CH<:2|ring -OPO2-:1|ring -O-:2|ring >C=O:1|ring =CH-:2|-CH2-:1|ring =N-:1|-OH:1|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H11N3O7P;No special notes for this compound.
-280.96;5.93975;two fused rings >CH-:2|ring -CH<:2|ring -OPO2-:1|ring -O-:2|ring >C=O:1|ring =CH-:2|-CH2-:1|ring =N-:1|-OH:1|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H11N3O7P;No special notes for this compound.
-243.88;7.1165;ring -CH<:2|two fused rings >CH-:2|ring -N<:1|ring -O-:2|ring -OPO2-:1|two fused rings >C=:2|ring =CH-:1|ring =N-:2|-CH2-:1|ring >C=O:1|ring =C<:1|-OH:1|-NH2:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N5O7P;No special notes for this compound.
-243.88;7.1165;ring -CH<:2|two fused rings >CH-:2|ring -N<:1|ring -O-:2|ring -OPO2-:1|two fused rings >C=:2|ring =CH-:1|ring =N-:2|-CH2-:1|ring >C=O:1|ring =C<:1|-OH:1|-NH2:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N5O7P;No special notes for this compound.
-333.35;5.89848;two fused rings >CH-:2|ring -CH<:2|ring -OPO2-:1|ring -O-:2|ring >C=O:2|ring =CH-:2|-CH2-:1|-OH:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H10N2O8P;No special notes for this compound.
-333.35;5.89848;two fused rings >CH-:2|ring -CH<:2|ring -OPO2-:1|ring -O-:2|ring >C=O:2|ring =CH-:2|-CH2-:1|-OH:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H10N2O8P;No special notes for this compound.
-88.9;0.887925;>CH-:1|-COO:1|-CH2-:1|-NH3:2|Origin:1|1;0;C3H9N2O2;No special notes for this compound.
-88.9;0.887925;>CH-:1|-COO:1|-CH2-:1|-NH3:2|Origin:1|1;0;C3H9N2O2;No special notes for this compound.
-88.9;0.887925;>CH-:1|-COO:1|-CH2-:1|-NH3:2|Origin:1|1;0;C3H9N2O2;No special notes for this compound.
-125.71;2.36584;ring =C<:1|ring -CH<:2|-COO:1|ring =CH-:3|-OH:2|Origin:1|OCCC:1|CCCC:1|-1;0;C7H7O4;No special notes for this compound.
-132.01;2.1878;aromatic ring =C<:3|-COO:1|aromatic ring =CH-:3|-OH:2|Origin:1|OCCC:1|-1;0;C7H5O4;No special notes for this compound.
-336.06;6.5361;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:4|-NH2:1|-CH2-:1|-OPO2-:1|-O-CO-:1|aromatic ring =C<:3|aromatic ring =CH-:3|Origin:1|OCCC:1|heteroaromatic:2|-1;0;C17H17N5O10P;No special notes for this compound.
-199.01;2.62743;aromatic ring =C<:3|>C=O:1|aromatic ring =CH-:3|-OH:3|>CH-:1|-CH2-:1|-COO:1|amide:1|-NH-:1|Origin:1|OCCC:1|-1;0;C10H10NO6;No special notes for this compound.
-133.7;2.69175;ring -CH<:1|ring =N-:1|ring -CH2-:1|-COO:2|ring =C<:1|ring =CH-:2|Origin:1|OCCN:1|CCCN:1|-2;0;C7H5NO4;No special notes for this compound.
-161.2;0.970695;>CH-:1|>C<:1|-COO:1|-OH:2|-CH3:2|Origin:1|-1;0;C5H9O4;No special notes for this compound.
-159.58;0.98645;>C<:1|>CH-:1|-CH2-:1|-CH3:2|-OH:2|-COO:1|Origin:1|-1;0;C6H11O4;No special notes for this compound.
-247.7;1.44237;>C=O:2|>CH-:2|-OH:3|-COO:1|-CH2-:1|Origin:1|OCCO:2|-1;0;C6H7O7;No special notes for this compound.
-487.65;3.88388;ring -N<:1|ring -CH<:4|ring =C<:2|ring =CH-:1|ring -O-:1|-NH2:1|ring =N-:1|-OH:2|>C=O:1|-CH2-:2|-OPO3:1|>CH-:1|-COO:2|amide:1|-NH-:1|Origin:1|OCCC:1|heteroaromatic:1|-3;0;C13H15N4O12P;No special notes for this compound.
-250.16;1.29559;>CH-:2|>C=O:2|-OH:3|-COO:1|-CH2-:1|Origin:1|OCCO:1|-1;0;C6H7O7;No special notes for this compound.
-326.35;4.88254;-OPO3:1|-CH2-:1|ring -CH<:4|ring -O-:1|-OH:3|-NH-:1|ring =C<:4|ring =N-:2|-NH2:2|Origin:1|heteroaromatic:1|-2;0;C9H14N5O8P;No special notes for this compound.
-163.68;1.2099;>CH-:2|-COO:2|-CH2-:3|-NH3:2|Origin:1|0;0;C7H14N2O4;No special notes for this compound.
-163.68;1.2099;>CH-:2|-COO:2|-CH2-:3|-NH3:2|Origin:1|0;0;C7H14N2O4;No special notes for this compound.
-163.68;1.2099;>CH-:2|-COO:2|-CH2-:3|-NH3:2|Origin:1|0;0;C7H14N2O4;No special notes for this compound.
-163.68;1.2099;>CH-:2|-COO:2|-CH2-:3|-NH3:2|Origin:1|0;0;C7H14N2O4;No special notes for this compound.
-332.94;2.80745;-OPO3-:1|-CH2-:14|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C17H36NO7P;No special notes for this compound.
-332.94;2.80745;-OPO3-:1|-CH2-:14|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C17H36NO7P;No special notes for this compound.
-329.7;3.1196;-OPO3-:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C19H40NO7P;No special notes for this compound.
-329.7;3.1196;-OPO3-:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C19H40NO7P;No special notes for this compound.
-307.34;2.96965;-OPO3-:1|-CH2-:14|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|=CH-:2|-CH3:1|Origin:1|0;0;C19H38NO7P;No special notes for this compound.
-307.34;2.96965;-OPO3-:1|-CH2-:14|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|=CH-:2|-CH3:1|Origin:1|0;0;C19H38NO7P;No special notes for this compound.
-326.46;3.43929;-OPO3-:1|-CH2-:18|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C21H44NO7P;No special notes for this compound.
-326.46;3.43929;-OPO3-:1|-CH2-:18|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C21H44NO7P;No special notes for this compound.
-304.1;3.26633;-OPO3-:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|=CH-:2|-CH3:1|Origin:1|0;0;C21H42NO7P;No special notes for this compound.
-304.1;3.26633;-OPO3-:1|-CH2-:16|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|=CH-:2|-CH3:1|Origin:1|0;0;C21H42NO7P;No special notes for this compound.
-323.22;3.7646;-OPO3-:1|-CH2-:20|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C23H48NO7P;No special notes for this compound.
-323.22;3.7646;-OPO3-:1|-CH2-:20|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|-CH3:1|Origin:1|0;0;C23H48NO7P;No special notes for this compound.
-300.86;3.57291;-OPO3-:1|-CH2-:18|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|=CH-:2|-CH3:1|Origin:1|0;0;C23H46NO7P;No special notes for this compound.
-300.86;3.57291;-OPO3-:1|-CH2-:18|>CH-:1|-OH:1|-O-CO-:1|-NH3:1|=CH-:2|-CH3:1|Origin:1|0;0;C23H46NO7P;No special notes for this compound.
-404.61;2.9184;-OPO3-:1|-CH2-:14|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C18H36O9P;No special notes for this compound.
-404.61;2.9184;-OPO3-:1|-CH2-:14|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C18H36O9P;No special notes for this compound.
-401.37;3.21981;-OPO3-:1|-CH2-:16|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C20H40O9P;No special notes for this compound.
-401.37;3.21981;-OPO3-:1|-CH2-:16|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C20H40O9P;No special notes for this compound.
-379.01;3.07475;-OPO3-:1|-CH2-:14|>CH-:2|-OH:3|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-1;0;C20H38O9P;No special notes for this compound.
-379.01;3.07475;-OPO3-:1|-CH2-:14|>CH-:2|-OH:3|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-1;0;C20H38O9P;No special notes for this compound.
-398.13;3.53044;-OPO3-:1|-CH2-:18|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C22H44O9P;No special notes for this compound.
-398.13;3.53044;-OPO3-:1|-CH2-:18|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C22H44O9P;No special notes for this compound.
-375.77;3.36217;-OPO3-:1|-CH2-:16|>CH-:2|-OH:3|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-1;0;C22H42O9P;No special notes for this compound.
-375.77;3.36217;-OPO3-:1|-CH2-:16|>CH-:2|-OH:3|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-1;0;C22H42O9P;No special notes for this compound.
-394.89;3.84805;-OPO3-:1|-CH2-:20|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C24H48O9P;No special notes for this compound.
-394.89;3.84805;-OPO3-:1|-CH2-:20|>CH-:2|-OH:3|-O-CO-:1|-CH3:1|Origin:1|-1;0;C24H48O9P;No special notes for this compound.
-372.53;3.66074;-OPO3-:1|-CH2-:18|>CH-:2|-OH:3|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-1;0;C24H46O9P;No special notes for this compound.
-372.53;3.66074;-OPO3-:1|-CH2-:18|>CH-:2|-OH:3|-O-CO-:1|=CH-:2|-CH3:1|Origin:1|-1;0;C24H46O9P;No special notes for this compound.
-151.56;0.904729;>C<:1|>C=O:1|-COO:1|-CH2-:1|-OH:1|-CH3:2|Origin:1|-1;0;C6H9O4;No special notes for this compound.
-106.38;0.829908;>CH-:1|-CH=O:1|-COO:1|-NH2:1|Origin:1|-1;0;C3H4NO3;No special notes for this compound.
-116.32;0.688264;>CH-:1|>C=O:1|-COO:1|-NH3:1|-CH3:1|Origin:1|0;0;C4H7NO3;No special notes for this compound.
-392.53;2.27623;aromatic ring =C<:2|-NH-:1|aromatic ring =CH-:4|-COO:1|-CH2-:2|>C=O:1|>CH-:2|-OH:2|-OPO3:1|Origin:1|OCCC:1|-2;0;C12H13NO9P;No special notes for this compound.
-469.06;1.39698;-OPO3:1|-CH2-:2|>CH-:3|-OH:3|>C=O:1|-COO:1|Origin:1|OCCO:1|-3;0;C7H10O10P;No special notes for this compound.
-349.93;2.33633;-CH2-:12|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C15H29O7P;No special notes for this compound.
-349.93;2.33633;-CH2-:12|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C15H29O7P;No special notes for this compound.
-432.64;1.07975;-OPO3:1|-CH2-:2|>CH-:2|-OH:2|>C=O:1|-COO:1|Origin:1|OCCO:1|-3;0;C6H8O9P;No special notes for this compound.
-222.6;1.11728;-CH2-:2|>CH-:2|>C=O:1|-COO:1|-OH:3|Origin:1|-1;0;C6H9O6;No special notes for this compound.
-222.6;1.11728;-CH2-:2|>CH-:2|>C=O:1|-COO:1|-OH:3|Origin:1|-1;0;C6H9O6;No special notes for this compound.
-222.6;1.11728;-CH2-:2|>CH-:2|>C=O:1|-COO:1|-OH:3|Origin:1|-1;0;C6H9O6;No special notes for this compound.
-432.64;1.07975;-OPO3:1|-CH2-:2|>CH-:2|-OH:2|>C=O:1|-COO:1|Origin:1|OCCO:1|-3;0;C6H8O9P;No special notes for this compound.
-220.14;1.1757;>CH-:2|-CH2-:2|-OH:3|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C6H9O6;No special notes for this compound.
-258.18;1.48407;>CH-:3|>C=O:1|-OH:4|-COO:1|-CH2-:1|Origin:1|OCCO:1|-1;0;C6H9O7;No special notes for this compound.
-258.18;1.48407;>CH-:3|>C=O:1|-OH:4|-COO:1|-CH2-:1|Origin:1|OCCO:1|-1;0;C6H9O7;No special notes for this compound.
-149.1;0.975957;>C<:1|>C=O:1|-CH2-:1|-CH3:2|-COO:1|-OH:1|Origin:1|OCCO:1|-1;0;C6H9O4;No special notes for this compound.
206.47;8.86702;two fused rings >C=:2|ring >C=O:2|aromatic ring =CH-:4|ring =C<:1|ring =CH-:1|-CH2-:15|=CH-:8|=C<:8|-CH3:9|Origin:1|OCCC:4|0;0;C50H70O2;No special notes for this compound.
181.901;9.22316;two fused aromatic rings >C=:2|aromatic ring =C<:3|aromatic ring =CH-:5|-OH:2|-CH2-:15|=CH-:8|=C<:8|-CH3:9|Origin:1|0;0;C50H72O2;No special notes for this compound.
-354.28;2.35882;ring -CH<:3|ring -O-:1|ring -CH2-:1|-OPO3:1|-CH2-:1|-OH:2|Origin:1|-1;0;C5H9O7P;No special notes for this compound.
-354.28;2.35882;-OPO3:1|-CH2-:1|ring -CH<:3|ring -O-:1|ring -CH2-:1|-OH:2|Origin:1|-2;0;C5H9O7P;No special notes for this compound.
-149.92;0.560364;>CH-:1|-COO:1|-CH=O:1|-OH:1|Origin:1|-1;0;C3H3O4;No special notes for this compound.
-321.09;2.82823;-CH2-:14|=CH-:2|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C19H35O7P;No special notes for this compound.
-321.09;2.82823;-CH2-:14|=CH-:2|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C19H35O7P;No special notes for this compound.
-343.45;2.98529;-CH2-:16|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C19H37O7P;No special notes for this compound.
-343.45;2.98529;-CH2-:16|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C19H37O7P;No special notes for this compound.
-143.02;1.50255;=C<:1|=CH-:1|>CH-:1|-COO:2|-CH3:2|Origin:1|OCCC:2|-2;0;C7H8O4;No special notes for this compound.
-100.68;1.63527;>C=O:1|-COO:1|-CH2-:2|-S-:1|-CH3:1|Origin:1|OCCO:1|-1;0;C5H7O3S;No special notes for this compound.
-412.04;3.38125;ring =C<:3|-CH2-:1|ring =CH-:1|-OPO2-:1|ring =N-:2|-NH2:1|-OPO3:1|-CH3:1|Origin:1|heteroaromatic:1|-2;0;C6H8N3O7P2;No special notes for this compound.
-223.03;1.98174;=C<:2|-CH2-:1|-COO:3|-CH3:1|Origin:1|OCCC:2|-3;0;C7H5O6;No special notes for this compound.
-280.63;1.01699;-COO:3|-CH2-:1|>C<:1|>CH-:1|-OH:1|-CH3:1|Origin:1|-3;0;C7H7O7;No special notes for this compound.
-366.71;1.13683;-CH2-:2|>C<:1|>CH-:1|-OPO3:1|-OH:3|-CH3:1|Origin:1|-1;0;C5H11O7P;No special notes for this compound.
-486.44;4.40189;-CH2-:1|ring >C<:1|ring -CH<:1|ring -CH2-:1|ring -OPO2-:2|-OH:2|-CH3:1|ring -O-:1|Origin:1|-2;0;C5H10O9P2;No special notes for this compound.
-111.07;0.625459;>C=O:1|-COO:1|-CH2-:1|-CH3:1|Origin:1|OCCO:1|-1;0;C4H5O3;No special notes for this compound.
-317.85;3.13831;-CH2-:16|=CH-:2|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C21H39O7P;No special notes for this compound.
-317.85;3.13831;-CH2-:16|=CH-:2|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C21H39O7P;No special notes for this compound.
-340.21;3.31795;-CH2-:18|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C21H41O7P;No special notes for this compound.
-340.21;3.31795;-CH2-:18|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C21H41O7P;No special notes for this compound.
172.09;8.36821;-CH2-:15|=CH-:8|=C<:8|-CH3:9|aromatic ring =C<:3|aromatic ring =CH-:3|-OH:2|Origin:1|0;0;C46H70O2;No special notes for this compound.
147.26;8.59859;-CH2-:15|=CH-:8|=C<:8|-CH3:10|aromatic ring =C<:4|aromatic ring =CH-:2|-OH:2|-O-:1|Origin:1|0;0;C47H72O3;No special notes for this compound.
106.15;9.09759;-CH2-:15|=CH-:8|=C<:8|-CH3:11|aromatic ring =C<:6|-OH:3|-O-:1|Origin:1|0;0;C48H74O4;No special notes for this compound.
145.63;8.84413;-CH2-:15|=CH-:8|=C<:8|-CH3:11|aromatic ring =C<:5|-OH:2|aromatic ring =CH-:1|-O-:1|Origin:1|0;0;C48H74O3;No special notes for this compound.
186.74;8.45017;-CH2-:15|=CH-:8|=C<:8|-CH3:10|aromatic ring =C<:3|aromatic ring =CH-:3|-OH:1|-O-:1|Origin:1|0;0;C47H72O2;No special notes for this compound.
211.57;8.27295;-CH2-:15|=CH-:8|=C<:8|-CH3:9|aromatic ring =C<:2|aromatic ring =CH-:4|-OH:1|Origin:1|0;0;C46H70O;No special notes for this compound.
-858.59;4.12404;ring >C=O:1|ring =N-:1|ring =C<:1|ring =CH-:2|ring -CH<:4|ring -O-:1|-CH2-:3|-OPO3-:1|-OPO2-:1|-NH2:1|-OH:4|>CH-:1|>C<:1|-OPO3:1|-CH3:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-3;0;C14H22N3O17P3;No special notes for this compound.
-371.9;0.581707;-OPO3:1|>CH-:1|-COO:1|-CH2-:1|-OH:1|Origin:1|-3;0;C3H4O7P;No special notes for this compound.
-335.48;0.425727;-OPO3:1|-CH2-:1|-COO:1|Origin:1|-3;0;C2H2O6P;No special notes for this compound.
-192.47;2.40987;ring =C<:1|ring -CH<:2|>C=O:1|ring =CH-:3|-COO:2|-CH2-:2|-OH:1|Origin:1|OCCC:1|CCCC:1|-2;0;C11H10O6;No special notes for this compound.
-324.33;2.52892;-CH2-:12|=CH-:2|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C17H31O7P;No special notes for this compound.
-324.33;2.52892;-CH2-:12|=CH-:2|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C17H31O7P;No special notes for this compound.
-346.69;2.65742;-CH2-:14|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C17H33O7P;No special notes for this compound.
-346.69;2.65742;-CH2-:14|-O-CO-:1|-CH3:1|-OPO3:1|>CH-:1|-OH:1|Origin:1|-1;0;C17H33O7P;No special notes for this compound.
-1298.6;8.31695;ring -CH<:8|ring -O-:2|-OH:5|-CH2-:7|-OPO2-:3|-OPO3:1|ring -N<:1|two fused rings >C=:2|ring =CH-:2|ring =N-:3|ring =C<:1|-NH2:1|-OPO3-:1|>C<:1|>CH-:1|-CH3:2|>C=O:2|-S-:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-5;0;C26H40N7O26P5S;No special notes for this compound.
-76.14;2.15528;aromatic ring =C<:3|aromatic ring =CH-:3|-CH2-:1|-CH=O:1|-OH:2|Origin:1|0;0;C8H8O3;No special notes for this compound.
-76.14;2.15528;aromatic ring =C<:3|aromatic ring =CH-:3|-CH2-:1|-CH=O:1|-OH:2|Origin:1|0;0;C8H8O3;No special notes for this compound.
-115.3;1.80698;>C=O:1|-COO:1|-CH2-:1|aromatic ring =C<:2|aromatic ring =CH-:4|-OH:1|Origin:1|OCCO:1|-1;0;C9H7O4;No special notes for this compound.
-257.85;6.06668;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:1|-NH2:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7P;No special notes for this compound.
-257.85;6.06668;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:1|-NH2:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7P;No special notes for this compound.
-199.76;1.1373;>CH-:3|-COO:2|-OH:1|-CH3:2|Origin:1|-2;0;C7H10O5;No special notes for this compound.
-199.76;1.1373;>CH-:3|-COO:2|-OH:1|-CH3:2|Origin:1|-2;0;C7H10O5;No special notes for this compound.
-189.28;1.01259;>CH-:2|>C=O:1|-COO:2|-CH3:2|Origin:1|OCCO:1|-2;0;C7H8O5;No special notes for this compound.
-345.38;3.83089;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|-OPO3:1|-CH2-:1|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8P;No special notes for this compound.
-345.38;3.83089;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|-OPO3:1|-CH2-:1|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8P;No special notes for this compound.
-260.64;1.43823;>C=O:1|>CH-:3|-OH:4|-COO:1|-CH2-:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-473.14;1.31343;>C=O:1|>CH-:3|-OH:3|-COO:1|-CH2-:1|-OPO3:1|Origin:1|-2;0;C6H8O10P;No special notes for this compound.
-214.49;1.84123;ring >C<:1|-COO:1|ring -CH2-:2|-OH:3|ring -CH<:2|ring >C=O:1|Origin:1|-1;0;C7H9O6;No special notes for this compound.
-166.28;1.85042;ring =C<:1|ring -CH2-:1|ring =CH-:1|-COO:1|ring -CH<:2|ring >C=O:1|-OH:2|Origin:1|OCCC:2|-1;0;C7H7O5;No special notes for this compound.
-308.3;5.48084;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:1|ring -O-:1|ring =N-:2|-OH:2|ring >C=O:1|ring =C<:1|-OPO3:1|-CH2-:1|-NH2:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8P;No special notes for this compound.
-308.3;5.48084;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:1|ring -O-:1|ring =N-:2|-OH:2|ring >C=O:1|ring =C<:1|-OPO3:1|-CH2-:1|-NH2:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8P;No special notes for this compound.
NONE;NONE;-OPO3-:1|-CH2-:6|>C<:1|>CH-:2|-CH3:3|>C=O:3|-OH:2|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C15H27N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-820.63;7.13914;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-CH2-:7|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H38N7O18P3S;No special notes for this compound.
NONE;NONE;-CH2-:12|=CH-:2|-OH:2|-CH3:3|-OPO3-:1|>C<:1|>CH-:2|>C=O:3|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C23H41N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-71.75;2.2001;aromatic ring =C<:2|aromatic ring =CH-:4|=CH-:2|-COO:1|-OH:1|Origin:1|OCCC:1|CCCC:1|-1;0;C9H7O3;No special notes for this compound.
-71.75;2.2001;aromatic ring =C<:2|aromatic ring =CH-:4|=CH-:2|-COO:1|-OH:1|Origin:1|OCCC:1|CCCC:1|-1;0;C9H7O3;No special notes for this compound.
-71.75;2.2001;aromatic ring =C<:2|aromatic ring =CH-:4|=CH-:2|-COO:1|-OH:1|Origin:1|OCCC:1|CCCC:1|-1;0;C9H7O3;No special notes for this compound.
NONE;NONE;-CH2-:14|=CH-:2|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:2|-OH:2|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C25H45N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:16|=CH-:2|-CH3:3|-OPO3-:1|>C<:1|>CH-:2|>C=O:3|-OH:2|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C27H49N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:18|=CH-:2|-OH:2|-CH3:3|-OPO3-:1|>C<:1|>CH-:2|>C=O:3|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C29H53N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-810.91;7.39376;-CH2-:13|>CH-:2|ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C31H50N7O18P3S;No special notes for this compound.
-807.67;7.50962;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-CH2-:15|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C33H54N7O18P3S;No special notes for this compound.
NONE;NONE;-CH2-:14|>CH-:2|-OH:2|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C23H43N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:12|>C=O:3|-CH3:3|>CH-:2|-OH:2|-OPO3-:1|>C<:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C21H39N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-817.39;7.20792;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-OPO3:1|-CH2-:9|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C27H42N7O18P3S;No special notes for this compound.
-801.19;7.78383;-CH2-:19|-CH3:3|ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H62N7O18P3S;No special notes for this compound.
NONE;NONE;-CH2-:8|>CH-:2|>C=O:3|-OH:2|-CH3:3|-OPO3-:1|>C<:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C17H31N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OPO3-:1|-CH2-:16|>C<:1|>CH-:2|-CH3:3|>C=O:3|-OH:2|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C25H47N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-814.15;7.29298;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-CH2-:11|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C29H46N7O18P3S;No special notes for this compound.
NONE;NONE;-CH3:3|-CH2-:10|>CH-:2|>C=O:3|-OH:2|-OPO3-:1|>C<:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C19H35N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:20|-CH3:3|-OPO3-:1|>C<:1|>CH-:2|>C=O:3|-OH:2|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C29H55N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-797.95;7.94071;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-OPO3:1|-CH2-:21|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H66N7O18P3S;No special notes for this compound.
NONE;NONE;>C=O:3|-CH2-:18|>CH-:2|-OH:2|-CH3:3|-OPO3-:1|>C<:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C27H51N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-87.74;1.75901;aromatic ring =CH-:4|aromatic ring =C<:2|-CH2-:2|-COO:1|-OH:1|Origin:1|-1;0;C9H9O3;No special notes for this compound.
-87.74;1.75901;aromatic ring =CH-:4|aromatic ring =C<:2|-CH2-:2|-COO:1|-OH:1|Origin:1|-1;0;C9H9O3;No special notes for this compound.
-87.74;1.75901;aromatic ring =CH-:4|aromatic ring =C<:2|-CH2-:2|-COO:1|-OH:1|Origin:1|-1;0;C9H9O3;No special notes for this compound.
-804.43;7.63989;-CH2-:17|-CH3:3|ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C35H58N7O18P3S;No special notes for this compound.
-267.57;3.22576;two fused rings >C=:2|ring =C<:1|aromatic ring =CH-:4|>CH-:2|ring =CH-:1|ring -NH-:1|-OH:2|-CH2-:1|-OPO3:1|Origin:1|heteroaromatic:1|-1;0;C11H12NO6P;No special notes for this compound.
-111.26;0.772381;>C=O:1|>CH-:1|-COO:1|-CH3:2|Origin:1|OCCO:1|-1;0;C5H7O3;No special notes for this compound.
-109.64;0.79209;>C=O:1|>CH-:1|-COO:1|-CH2-:1|-CH3:2|Origin:1|OCCO:1|-1;0;C6H9O3;No special notes for this compound.
NONE;NONE;-CH2-:12|=CH-:2|>C=O:4|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C23H39N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:14|=CH-:2|>C=O:4|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C25H43N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:17|>C=O:4|=CH-:1|=CH2:1|-OPO3-:1|>C<:1|>CH-:1|-CH3:2|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C27H47N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:18|=CH-:2|>C=O:4|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C29H51N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-802.89;7.41461;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:13|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:4|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C31H48N7O18P3S;No special notes for this compound.
-799.65;7.53015;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:15|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:4|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C33H52N7O18P3S;No special notes for this compound.
NONE;NONE;-CH2-:14|>C=O:4|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C23H41N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;>C=O:4|-CH2-:12|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C21H37N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-809.37;7.22931;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:9|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:4|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C27H40N7O18P3S;No special notes for this compound.
-793.17;7.80364;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:19|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:4|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H60N7O18P3S;No special notes for this compound.
NONE;NONE;-CH2-:8|>C=O:4|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C17H29N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;>C=O:4|-CH2-:16|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C25H45N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-806.13;7.31412;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:11|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:4|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C29H44N7O18P3S;No special notes for this compound.
NONE;NONE;-CH2-:10|>C=O:4|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C19H33N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:20|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|>C=O:4|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C29H53N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-789.93;7.96013;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:21|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:4|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H64N7O18P3S;No special notes for this compound.
NONE;NONE;-CH2-:18|>C=O:4|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C27H49N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
128.94;8.37354;-CH2-:15|=CH-:8|=C<:8|-CH3:9|aromatic ring =C<:3|aromatic ring =CH-:3|-OH:1|-COO:1|Origin:1|OCCC:1|-1;0;C47H69O3;No special notes for this compound.
-796.41;7.66007;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:17|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:4|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C35H56N7O18P3S;No special notes for this compound.
-371.9;0.581707;-OPO3:1|-CH2-:1|>CH-:1|-COO:1|-OH:1|Origin:1|-3;0;C3H4O7P;No special notes for this compound.
-361.42;0.666933;-OPO3:1|-CH2-:1|>C=O:1|-COO:1|Origin:1|OCCO:1|-3;0;C3H2O7P;No special notes for this compound.
-427.57;2.39808;-OPO3:1|ring -CH<:3|ring =CH-:1|-OH:1|ring =C<:1|-O-:1|ring -CH2-:1|-COO:2|=C<:1|=CH2:1|Origin:1|OCCC:2|-4;0;C10H9O10P;No special notes for this compound.
NONE;NONE;>CH-:1|-CH2-:1|-COO:1|-NH3:1|>S=O:1|-Oneg: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|
-397.77;3.76658;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:2|-OPO3:1|-CH2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H11N2O9P;No special notes for this compound.
-397.77;3.76658;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:2|-OPO3:1|-CH2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H11N2O9P;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.
-84.49;0.693157;-CH2-:3|-COO:1|-NH3:1|Origin:1|0;0;C4H9NO2;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.
-31.79;0.734007;-CH2-:3|-CH=O:1|-NH3:1|Origin:1|1;0;C4H10NO;No special notes for this compound.
-48.99;1.89101;aromatic ring =C<:2|-COO:1|aromatic ring =CH-:4|-NH2:1|Origin:1|OCCC:1|-1;0;C7H6NO2;No special notes for this compound.
-134.24;2.83056;ring -CH<:2|ring =CH-:3|-O-:1|ring =C<:1|-NH3:1|=C<:1|-COO:2|=CH2:1|Origin:1|OCCC:2|CCCC:1|-1;0;C10H10NO5;No special notes for this compound.
8.46;3.36686;ring =C<:3|ring =CH-:1|-CH2-:1|ring =N-:2|-NH2:1|-OH:1|-CH3:1|Origin:1|heteroaromatic:1|0;0;C6H9N3O;No special notes for this compound.
-204.04;3.37244;-OPO3:1|-CH2-:1|ring =C<:3|ring =CH-:1|ring =N-:2|-NH2:1|-CH3:1|Origin:1|heteroaromatic:1|-2;0;C6H8N3O4P;No special notes for this compound.
-646.09;4.18069;ring >C=O:1|ring =N-:1|ring =C<:1|ring =CH-:2|ring -CH<:4|ring -O-:1|-CH2-:3|-OPO3-:1|-OPO2-:1|-NH2:1|-OH:5|>CH-:1|>C<:1|-CH3:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C14H23N3O14P2;No special notes for this compound.
-147.49;0.740499;>C=O:1|-CH2-:1|-COO:1|>CH-:1|-CH3:1|-OH:1|Origin:1|OCCO:1|-1;0;C5H7O4;No special notes for this compound.
-47.76;1.77281;aromatic ring =C<:2|aromatic ring =CH-:4|-CH2-:1|-OH:2|Origin:1|0;0;C7H8O2;No special notes for this compound.
-92.53;1.78919;aromatic ring =C<:2|-COO:1|aromatic ring =CH-:4|-OH:1|Origin:1|OCCC:1|-1;0;C7H5O3;No special notes for this compound.
-36.66;1.74926;aromatic ring =C<:2|aromatic ring =CH-:4|-CH2-:1|-CH=O:1|-OH:1|Origin:1|0;0;C8H8O2;No special notes for this compound.
-36.66;1.74926;aromatic ring =C<:2|aromatic ring =CH-:4|-CH2-:1|-CH=O:1|-OH:1|Origin:1|0;0;C8H8O2;No special notes for this compound.
-160.57;0.928624;>CH-:2|-COO:1|-NH3:1|-CH2-:1|-OH:2|Origin:1|0;0;C4H9NO4;No special notes for this compound.
-7.11;2.53705;ring =C<:2|-CH2-:2|ring -S-:1|ring =N-:1|-CH3:1|ring =CH-:1|-OH:1|Origin:1|heteroaromatic:1|0;0;C6H9NOS;No special notes for this compound.
-109.64;0.79209;>C=O:1|-CH2-:1|-COO:1|>CH-:1|-CH3:2|Origin:1|OCCO:1|-1;0;C6H9O3;No special notes for this compound.
-219.61;2.54446;ring =C<:2|ring -S-:1|-CH2-:2|ring =N-:1|-CH3:1|ring =CH-:1|-OPO3:1|Origin:1|heteroaromatic:1|-1;0;C6H8NO4PS;No special notes for this compound.
-380.65;0.745589;-CO-OPO3-:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|-1;0;C4H7NO7P;No special notes for this compound.
-408.32;0.899891;-OPO3:1|-CH2-:1|>CH-:2|-OH:2|-COO:1|Origin:1|-3;0;C4H6O8P;No special notes for this compound.
-401.04;1.6749;>CH-:1|>C<:1|>C=O:1|-OH:1|-CH2-:3|-CH3:2|-OPO3:1|-COO:1|amide:1|-NH-:1|Origin:1|-2;0;C9H15NO8P;No special notes for this compound.
-427.284;3.15353;>CH-:2|>C<:1|>C=O:2|-OH:1|-CH2-:4|-CH3:2|-OPO3:1|-COO:1|-SH:1|amide:2|-NH-:2|Origin:1|-2;0;C12H20N2O9PS;No special notes for this compound.
-189.57;3.69305;ring =C<:2|-NH-:1|ring >C=O:2|-NH2:1|-CH2-:2|>CH-:3|-OH:4|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C9H16N4O6;No special notes for this compound.
-379.05;3.61602;ring -N<:1|ring -CH<:4|ring =C<:2|ring =CH-:1|ring -O-:1|-NH2:1|ring =N-:1|-OH:2|-COO:1|-CH2-:1|-OPO3:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C9H11N3O9P;No special notes for this compound.
-112.89;0.781067;>C=O:1|-CH2-:3|-NH3:1|-COO:1|Origin:1|0;0;C5H9NO3;No special notes for this compound.
-402.07;3.64626;-OPO3:1|-CH2-:2|>CH-:3|-OH:3|-NH-:1|ring =C<:2|ring >C=O:2|-NH2:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|-2;0;C9H15N4O9P;No special notes for this compound.
-394.67;4.27585;-OPO3:1|-CH2-:1|ring -CH<:4|ring -O-:1|-OH:2|-NH-:1|ring =C<:2|ring >C=O:2|-NH2:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|-2;0;C9H13N4O9P;No special notes for this compound.
-379.05;3.61602;ring -N<:1|ring -CH<:4|ring =C<:2|ring =CH-:1|ring -O-:1|-NH2:1|ring =N-:1|-OH:2|-COO:1|-CH2-:1|-OPO3:1|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C9H11N3O9P;No special notes for this compound.
-260.64;1.43823;>CH-:3|-OH:4|>C=O:1|-COO:1|-CH2-:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-260.64;1.43823;>CH-:3|-OH:4|>C=O:1|-COO:1|-CH2-:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-260.64;1.43823;>CH-:3|-OH:4|>C=O:1|-COO:1|-CH2-:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-263.36;1.05834;-COO:2|>CH-:2|-CH2-:1|>C=O:1|-OH:2|Origin:1|OCCO:1|-2;0;C6H6O7;No special notes for this compound.
-145.39;2.61906;ring -CH<:4|ring -O-:1|-CH3:1|-OH:3|Origin:1|0;0;C5H10O4;No special notes for this compound.
-347.5;2.9773;ring -CH<:4|ring -O-:1|-OPO3:1|-OH:2|-CH2-:1|-S-:1|-CH3:1|Origin:1|-1;0;C6H11O7PS;No special notes for this compound.
-346.88;1.79459;>CH-:2|>C=O:1|-OH:2|-CH2-:2|-OPO3:1|-S-:1|-CH3:1|Origin:1|-1;0;C6H11O7PS;No special notes for this compound.
1.27;6.2403;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-S-:1|-CH3:1|Origin:1|heteroaromatic:2|0;0;C11H15N5O3S;No special notes for this compound.
-101.7;5.70109;two fused rings >C=:2|ring -NH-:2|ring =N-:1|ring -N<:1|ring >C=O:1|ring -CH2-:1|ring =C<:1|ring -CH<:1|-CH3:1|-NH2:1|-CH2-:3|-NH-:2|aromatic ring =C<:2|aromatic ring =CH-:4|>C=O:1|>CH-:1|-COO:2|amide:2|Origin:1|OCCC:2|CCNC:1|-2;0;C20H23N7O6;No special notes for this compound.
-135;3.01342;ring -CH<:4|ring -O-:1|-CH2-:1|-OH:3|-S-:1|-CH3:1|Origin:1|0;0;C6H12O4S;No special notes for this compound.
-289.84;4.2704;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|aromatic ring =CH-:2|ring -O-:1|ring =N-:1|aromatic ring =C<:2|-OH:2|-CH3:2|-CH2-:1|-OPO3:1|Origin:1|heteroaromatic:1|-1;0;C14H17N2O7P;No special notes for this compound.
-3.11;5.13757;two fused rings >C=:2|ring =N-:2|ring >C=O:1|ring -NH-:2|ring =C<:2|ring -CH2-:1|-CH2-:1|-NH2:1|-OH:1|amide:1|Origin:1|OCCC:1|CCNC:2|0;0;C7H9N5O2;No special notes for this compound.
-423.61;5.14702;two fused rings >C=:2|ring =N-:2|ring >C=O:1|ring -NH-:2|ring =C<:2|ring -CH2-:1|-CH2-:1|-NH2:1|-OPO2-:1|-OPO3:1|amide:1|Origin:1|OCCC:1|CCNC:2|-2;0;C7H8N5O8P2;No special notes for this compound.
-481.16;1.64179;-OPO3:1|-CH2-:1|>CH-:4|-OH:4|-COO:1|Origin:1|-3;0;C6H10O10P;No special notes for this compound.
-428.52;2.48334;-OPO3:1|-CH2-:1|ring -CH<:4|ring -O-CO-:1|-OH:3|Origin:1|-2;0;C6H9O9P;No special notes for this compound.
-108.22;1.11561;-CH2-:5|>C=O:1|>CH-:1|-CH3:1|-NH3:1|-COO:1|Origin:1|0;0;C9H17NO3;No special notes for this compound.
NONE;NONE;-OPO3-:1|-CH2-:5|>C<:1|>CH-:1|-CH3:2|>C=O:2|-OH:1|-SH:1|RW:1|amide:2|-NH-:2|Origin:1|-1;0;C11H21N2O7PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-332.2;4.40844;-NH3:2|>CH-:5|>C=O:3|-CH3:2|-CH2-:5|-COO:3|amide:3|-NH-:3|Origin:1|-1;0;C18H30N5O9;No special notes for this compound.
-332.2;4.40844;-NH3:2|>CH-:5|>C=O:3|-CH3:2|-CH2-:5|-COO:3|amide:3|-NH-:3|Origin:1|-1;0;C18H30N5O9;No special notes for this compound.
-332.2;4.40844;-NH3:2|>CH-:5|>C=O:3|-CH3:2|-CH2-:5|-COO:3|amide:3|-NH-:3|Origin:1|-1;0;C18H30N5O9;No special notes for this compound.
-301.43;3.17403;-NH3:2|>CH-:4|>C=O:2|-CH3:1|-CH2-:5|-COO:3|amide:2|-NH-:2|Origin:1|-1;0;C15H25N4O8;No special notes for this compound.
-301.43;3.17403;-NH3:2|>CH-:4|>C=O:2|-CH3:1|-CH2-:5|-COO:3|amide:2|-NH-:2|Origin:1|-1;0;C15H25N4O8;No special notes for this compound.
-301.43;3.17403;-NH3:2|>CH-:4|>C=O:2|-CH3:1|-CH2-:5|-COO:3|amide:2|-NH-:2|Origin:1|-1;0;C15H25N4O8;No special notes for this compound.
-194.9;1.60347;>C=O:1|>CH-:2|-NH3:1|-CH3:1|-COO:2|-CH2-:2|amide:1|-NH-:1|Origin:1|-1;0;C8H13N2O5;No special notes for this compound.
-194.9;1.60347;>C=O:1|>CH-:2|-NH3:1|-CH3:1|-COO:2|-CH2-:2|amide:1|-NH-:1|Origin:1|-1;0;C8H13N2O5;No special notes for this compound.
-24.81;2.5743;-CH2-:7|-NH2-:1|>C=O:1|-CH3:1|-NH3:1|amide:1|-NH-:1|Origin:1|2;0;C9H23N3O;No special notes for this compound.
-16.45;3.62026;two fused rings >C=:2|ring =C<:1|aromatic ring =CH-:4|-CH2-:1|ring =CH-:1|ring -NH-:1|>CH-:1|-COO:1|-NH2-:1|-CH3:1|Origin:1|heteroaromatic:1|0;0;C12H14N2O2;No special notes for this compound.
-253.14;3.32552;>CH-:2|>C=O:2|-CH2-:4|-CH=O:1|-COO:2|-NH3:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C11H16N3O7S;No special notes for this compound.
-35.03;0.540447;-CH2-:1|-CH=O:1|-NH3:1|Origin:1|1;0;C2H6NO;No special notes for this compound.
-812.61;7.16074;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:7|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:4|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H36N7O18P3S;No special notes for this compound.
-36.68;0.601351;>C=O:1|-CH2-:1|-CH3:1|-NH3:1|Origin:1|1;0;C3H8NO;No special notes for this compound.
NONE;NONE;-OPO3-:1|-CH2-:5|>C<:1|>CH-:1|-CH3:3|>C=O:3|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C13H23N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-88.29;1;acetate:1|-1;0;C2H3O2;No special notes for this compound.
-88.29;1;acetate:1|-1;0;C2H3O2;No special notes for this compound.
-88.29;1;acetate:1|-1;0;C2H3O2;No special notes for this compound.
-113.53;0.507192;>C=O:1|-CH2-:1|-CH3:1|-COO:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-113.53;0.507192;>C=O:1|-CH2-:1|-CH3:1|-COO:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-113.53;0.507192;>C=O:1|-CH2-:1|-CH3:1|-COO:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-33.4;1;acetaldehyde:1|0;0;C2H4O;No special notes for this compound.
-33.4;1;acetaldehyde:1|0;0;C2H4O;No special notes for this compound.
-33.4;1;acetaldehyde:1|0;0;C2H4O;No special notes for this compound.
-86.88;2.20457;aromatic ring =C<:2|aromatic ring =CH-:4|-COO:1|>C=O:1|-CH3:1|amide:1|-NH-:1|Origin:1|OCCC:1|-1;0;C9H8NO3;No special notes for this compound.
-785.83;7.06881;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:6|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C23H34N7O17P3S;No special notes for this compound.
-71.93;0.521021;>C=O:1|-CH2-:1|-CH3:1|-OH:1|Origin:1|0;0;C3H6O2;No special notes for this compound.
-408.63;1.48902;>CH-:1|-CH2-:2|-COO:1|>C=O:1|-CO-OPO3-:1|-CH3:1|amide:1|-NH-:1|Origin:1|-2;0;C7H10NO8P;No special notes for this compound.
-141.03;1.44786;>CH-:1|-COO:1|-CH2-:2|>C=O:1|-CH3:1|-CH=O:1|amide:1|-NH-:1|Origin:1|-1;0;C7H10NO4;No special notes for this compound.
-425.13;3.21651;ring -CH<:5|-OH:3|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|-OPO3:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9P;No special notes for this compound.
-425.13;3.21651;ring -CH<:5|-OH:3|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|-OPO3:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9P;No special notes for this compound.
-212.63;3.26946;ring -CH<:5|-OH:4|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-212.63;3.26946;ring -CH<:5|-OH:4|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-425.13;3.21651;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:3|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9P;No special notes for this compound.
-425.13;3.21651;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:3|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9P;No special notes for this compound.
-425.13;3.21651;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:3|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9P;No special notes for this compound.
-425.13;3.21651;ring -CH<:5|-OH:3|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|-OPO3:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9P;No special notes for this compound.
-212.63;3.26946;ring -CH<:5|-OH:4|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-212.63;3.26946;ring -CH<:5|-OH:4|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-212.63;3.26946;ring -CH<:5|-OH:4|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-255.73;3.11878;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:4|-O-CO-:1|-CH3:1|Origin:1|0;0;C8H14O7;No special notes for this compound.
-193.73;1.4617;>CH-:1|-CH2-:2|-COO:2|>C=O:1|-CH3:1|amide:1|-NH-:1|Origin:1|-2;0;C7H9NO5;No special notes for this compound.
-414.21;6.02833;ring -CH<:10|-O-:1|ring -O-:2|-CH2-:2|-OH:7|-O-CO-:1|-CH3:1|Origin:1|0;0;C14H24O12;No special notes for this compound.
-212.63;3.26946;ring -CH<:5|-OH:4|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-212.63;3.26946;ring -CH<:5|-OH:4|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-212.63;3.26946;ring -CH<:5|-OH:4|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|amide:1|-NH-:1|Origin:1|0;0;C8H15NO6;No special notes for this compound.
-425.13;3.21651;ring -CH<:5|-OH:3|ring -O-:1|>C=O:1|-CH3:1|-CH2-:1|-OPO3:1|amide:1|-NH-:1|Origin:1|-1;0;C8H14NO9P;No special notes for this compound.
-488.5;3.31358;ring -CH<:5|ring -O-:1|-OH:2|>C=O:1|-CH3:2|-CH2-:1|-OPO3:1|-O-:1|-COO:1|>CH-:1|amide:1|-NH-:1|Origin:1|-2;0;C11H17NO11P;No special notes for this compound.
-276;3.34607;ring -CH<:5|-O-:1|-OH:3|>CH-:1|ring -O-:1|>C=O:1|-CH2-:1|-COO:1|-CH3:2|amide:1|-NH-:1|Origin:1|-1;0;C11H18NO8;No special notes for this compound.
-276;3.34607;ring -CH<:5|-O-:1|-OH:3|>CH-:1|ring -O-:1|>C=O:1|-CH2-:1|-COO:1|-CH3:2|amide:1|-NH-:1|Origin:1|-1;0;C11H18NO8;No special notes for this compound.
-326.4;3.10618;ring -CH<:3|ring -O-:1|>CH-:2|ring >C<:1|-OH:5|ring -CH2-:1|>C=O:1|-COO:1|-CH2-:1|-CH3:1|amide:1|-NH-:1|Origin:1|-1;0;C11H18NO9;No special notes for this compound.
-326.4;3.10618;ring -CH<:3|ring -O-:1|>CH-:2|ring >C<:1|-OH:5|ring -CH2-:1|>C=O:1|-COO:1|-CH2-:1|-CH3:1|amide:1|-NH-:1|Origin:1|-1;0;C11H18NO9;No special notes for this compound.
-326.4;3.10618;ring -CH<:3|ring -O-:1|>CH-:2|ring >C<:1|-OH:5|ring -CH2-:1|>C=O:1|-COO:1|-CH2-:1|-CH3:1|amide:1|-NH-:1|Origin:1|-1;0;C11H18NO9;No special notes for this compound.
-3730.59;45.4078;ring -CH<:68|-O-CO-:4|-OPO3-:1|ring -O-:15|-O-:13|>C=O:2|-CH2-:79|>CH-:11|ring >C<:3|ring -CH2-:4|-COO:3|-OH:43|-OPO3:3|-CH3:7|-NH3:1|amide:2|-NH-:2|Origin:1|-6;0;C181H314N3O103P4;No special notes for this compound.
-3730.59;45.4078;ring -CH<:68|-O-CO-:4|-OPO3-:1|ring -O-:15|-O-:13|>C=O:2|-CH2-:79|>CH-:11|ring >C<:3|ring -CH2-:4|-COO:3|-OH:43|-OPO3:3|-CH3:7|-NH3:1|amide:2|-NH-:2|Origin:1|-6;0;C181H314N3O103P4;No special notes for this compound.
-222.28;1.5004;=C<:1|-CH2-:1|=CH-:1|-COO:3|Origin:1|OCCC:2|-3;0;C6H3O6;No special notes for this compound.
-222.28;1.5004;=C<:1|-CH2-:1|=CH-:1|-COO:3|Origin:1|OCCC:2|-3;0;C6H3O6;No special notes for this compound.
-218.13;1.66272;-COO:2|=CH-:1|=C<:1|-CH2-:1|-O-CO-:1|-CH3:1|Origin:1|OCCC:2|-2;0;C7H6O6;No special notes for this compound.
-115.26;1.51543;>CH-:1|-COO:1|-CH2-:3|>C=O:1|-CH3:1|-NH3:1|amide:1|-NH-:1|Origin:1|0;0;C7H14N2O3;No special notes for this compound.
-161.6;1.04273;>CH-:1|-CH2-:1|-COO:1|-NH3:1|-O-CO-:1|-CH3:1|Origin:1|0;0;C5H9NO4;No special notes for this compound.
-161.6;1.04273;>CH-:1|-CH2-:1|-COO:1|-NH3:1|-O-CO-:1|-CH3:1|Origin:1|0;0;C5H9NO4;No special notes for this compound.
-161.6;1.04273;>CH-:1|-CH2-:1|-COO:1|-NH3:1|-O-CO-:1|-CH3:1|Origin:1|0;0;C5H9NO4;No special notes for this compound.
NONE;NONE;-OPO3-:1|-CH2-:6|>C<:1|>CH-:1|-CH3:3|>C=O:4|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C15H25N2O9PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-301.65;0.525365;-CO-OPO3-:1|-CH3:1|Origin:1|-1;0;C2H4O5P;No special notes for this compound.
78.85;5.4578;two fused rings >C=:2|ring =C<:1|ring =N-:3|ring -NH-:1|-NH2:1|ring =CH-:2|Origin:1|heteroaromatic:2|0;0;C5H5N5;No special notes for this compound.
78.85;5.4578;two fused rings >C=:2|ring =C<:1|ring =N-:3|ring -NH-:1|-NH2:1|ring =CH-:2|Origin:1|heteroaromatic:2|0;0;C5H5N5;No special notes for this compound.
78.85;5.4578;two fused rings >C=:2|ring =C<:1|ring =N-:3|ring -NH-:1|-NH2:1|ring =CH-:2|Origin:1|heteroaromatic:2|0;0;C5H5N5;No special notes for this compound.
-45.35;6.08449;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:3|-NH2:1|-CH2-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O4;No special notes for this compound.
-45.35;6.08449;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:3|-NH2:1|-CH2-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O4;No special notes for this compound.
-45.35;6.08449;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:3|-NH2:1|-CH2-:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O4;No special notes for this compound.
NONE;NONE;unlabeled atoms:18|-CH2-:13|ring -CH<:8|ring >C<:4|-CH3:9|ring -O-:1|-OH:3|>C=O:7|ring -N<:1|two fused rings >C=:2|ring =CH-:2|ring =N-:3|ring =C<:1|>CH-:1|-NH2:7|amide:7|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:2|1;0;C58H84CoN16O11;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:18|ring >C<:4|-CH3:9|ring -CH<:8|-CH2-:13|>C=O:7|>CH-:1|-OPO3:1|ring -O-:1|-OH:2|ring -N<:1|two fused rings >C=:2|ring =CH-:2|ring =N-:3|ring =C<:1|-NH2:7|amide:7|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:2|1;0;C58H85CoN16O14P;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:18|ring =N-:4|two fused rings >C=:2|ring =CH-:3|ring >C<:4|-CH3:11|ring -CH<:12|aromatic ring =CH-:2|ring -N<:2|-CH2-:14|aromatic ring =C<:2|>C=O:7|ring -O-:2|-OH:4|-OPO3-:1|>CH-:1|two fused rings >C=:2|ring =C<:1|-NH2:7|amide:7|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:3|0;0;C72H100CoN18O17P;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:18|ring =N-:4|two fused rings >C=:2|ring =CH-:3|ring >C<:4|-CH3:11|ring -CH<:12|aromatic ring =CH-:2|ring -N<:2|-CH2-:14|aromatic ring =C<:2|>C=O:7|ring -O-:2|-OH:4|-OPO3-:1|>CH-:1|two fused rings >C=:2|ring =C<:1|-NH2:7|amide:7|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:3|0;0;C72H100CoN18O17P;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:18|ring =N-:4|two fused rings >C=:2|ring =CH-:3|ring >C<:4|-CH3:11|ring -CH<:12|aromatic ring =CH-:2|ring -N<:2|-CH2-:14|aromatic ring =C<:2|>C=O:7|ring -O-:2|-OH:4|-OPO3-:1|>CH-:1|two fused rings >C=:2|ring =C<:1|-NH2:7|amide:7|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:3|0;0;C72H100CoN18O17P;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
-465.85;6.07158;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO2-:1|-OPO3:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O10P2;No special notes for this compound.
-622.63;7.84531;ring -N<:1|two fused rings >C=:2|ring -CH<:9|ring =CH-:2|ring =N-:3|ring -O-:2|ring =C<:1|-OH:6|-NH2:1|-CH2-:2|-OPO3-:1|-OPO2-:1|Origin:1|heteroaromatic:2|-2;0;C16H23N5O15P2;No special notes for this compound.
-659.05;7.90367;ring -N<:1|two fused rings >C=:2|ring -CH<:9|ring =CH-:2|ring =N-:3|ring -O-:2|ring =C<:1|-OH:7|-NH2:1|-CH2-:2|-OPO3-:1|-OPO2-:1|>CH-:1|Origin:1|heteroaromatic:2|-2;0;C17H25N5O16P2;No special notes for this compound.
-659.05;7.90367;ring -N<:1|two fused rings >C=:2|ring -CH<:9|ring =CH-:2|ring =N-:3|ring -O-:2|ring =C<:1|-OH:7|-NH2:1|-CH2-:2|-OPO3-:1|-OPO2-:1|>CH-:1|Origin:1|heteroaromatic:2|-2;0;C17H25N5O16P2;No special notes for this compound.
-585.97;7.59458;ring -N<:1|two fused rings >C=:2|ring -CH<:8|ring =CH-:2|ring =N-:3|ring -O-:2|ring =C<:1|-OH:5|-NH2:1|-CH2-:2|-OPO3-:1|-OPO2-:1|Origin:1|heteroaromatic:2|-2;0;C15H21N5O14P2;No special notes for this compound.
NONE;NONE;Ag:1|1;0;Ag;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Ag:1|
NONE;NONE;Ag:1|1;0;Ag;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Ag:1|
NONE;NONE;unlabeled atoms:18|-CH2-:14|ring -CH<:12|ring >C<:4|-CH3:9|ring -O-:2|-OH:4|>C=O:7|ring -N<:2|two fused rings >C=:4|ring =CH-:3|ring =N-:5|ring =C<:2|>CH-:1|-NH2:8|-OPO3-:1|-OPO2-:1|ring >C=O:1|amide:8|-NH-:1|ring -NH-:1|Origin:1|OCCC:1|CCCN:3|CCNC:3|heteroaromatic:3|1;0;C68H97CoN21O21P2;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
5.87;3.13731;-CH2-:4|-NH-:1|=C<:1|-NH2:1|=NH2:1|-NH3:1|Origin:1|2;0;C5H16N4;No special notes for this compound.
5.87;3.13731;-CH2-:4|-NH-:1|=C<:1|-NH2:1|=NH2:1|-NH3:1|Origin:1|2;0;C5H16N4;No special notes for this compound.
5.87;3.13731;-CH2-:4|-NH-:1|=C<:1|-NH2:1|=NH2:1|-NH3:1|Origin:1|2;0;C5H16N4;No special notes for this compound.
-76.11;6.2799;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:3|-S-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|heteroaromatic:2|0;0;C14H20N6O5S;No special notes for this compound.
-704.45;5.22484;two fused rings >C=:2|ring -NH-:2|ring =N-:2|ring >C=O:1|ring -CH2-:1|ring =C<:2|-NH2:1|>CH-:2|-OH:2|-CH2-:1|-OPO2-:2|-OPO3:1|amide:1|Origin:1|OCCC:1|CCNC:2|-3;0;C9H12N5O13P3;No special notes for this compound.
-336.61;3.86718;ring -N<:1|ring -CH<:4|ring =C<:2|ring =CH-:1|ring -O-:1|-NH2:2|ring =N-:1|-OH:2|>C=O:1|-CH2-:1|-OPO3:1|amide:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C9H13N4O8P;No special notes for this compound.
-297.44;3.90784;ring -CH<:4|ring -N<:1|ring -O-:1|ring =C<:1|ring =CH-:2|-OH:2|-NH2:1|ring =NH-:1|-CH2-:1|-OPO3:1|Origin:1|heteroaromatic:1|0;0;C8H13N3O7P;No special notes for this compound.
-188.9;0.764221;>C=O:1|-CH2-:2|-COO:2|Origin:1|OCCO:1|-2;0;C5H4O5;No special notes for this compound.
-188.9;0.764221;>C=O:1|-CH2-:2|-COO:2|Origin:1|OCCO:1|-2;0;C5H4O5;No special notes for this compound.
-188.9;0.764221;>C=O:1|-CH2-:2|-COO:2|Origin:1|OCCO:1|-2;0;C5H4O5;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.
-86.11;0.571218;-CH2-:2|-COO:1|-NH3:1|Origin:1|0;0;C3H7NO2;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.
-87.92;0.586607;>CH-:1|-COO:1|-CH3:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-87.92;0.586607;>CH-:1|-COO:1|-CH3:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-87.92;0.586607;>CH-:1|-COO:1|-CH3:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-87.92;0.586607;>CH-:1|-COO:1|-CH3:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-87.92;0.586607;>CH-:1|-COO:1|-CH3:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-87.92;0.586607;>CH-:1|-COO:1|-CH3:1|-NH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-118.69;1.56285;>CH-:2|-COO:1|-CH3:2|>C=O:1|-NH3:1|amide:1|-NH-:1|Origin:1|0;0;C6H12N2O3;No special notes for this compound.
-118.69;1.56285;>CH-:2|-COO:1|-CH3:2|>C=O:1|-NH3:1|amide:1|-NH-:1|Origin:1|0;0;C6H12N2O3;No special notes for this compound.
-118.69;1.56285;>CH-:2|-COO:1|-CH3:2|>C=O:1|-NH3:1|amide:1|-NH-:1|Origin:1|0;0;C6H12N2O3;No special notes for this compound.
-153.18;0.887525;>C<:1|>C=O:1|-COO:1|-CH3:2|-OH:1|Origin:1|-1;0;C5H7O4;No special notes for this compound.
NONE;NONE;>CH-:1|-O-CO-:1|-CH3:1|-NH3:1|ring -CH<:4|-OH:1|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|1;0;C13H18N6O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-430.78;3.01132;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:4|Origin:1|-2;0;C6H11O9P;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-116.06;3.93175;ring -CH<:1|ring >C=O:2|>C=O:1|amide:4|ring -NH-:2|-NH-:1|-NH2:1|Origin:1|0;0;C4H6N4O3;No special notes for this compound.
-116.06;3.93175;ring -CH<:1|ring >C=O:2|>C=O:1|amide:4|ring -NH-:2|-NH-:1|-NH2:1|Origin:1|0;0;C4H6N4O3;No special notes for this compound.
-116.06;3.93175;ring -CH<:1|ring >C=O:2|>C=O:1|amide:4|ring -NH-:2|-NH-:1|-NH2:1|Origin:1|0;0;C4H6N4O3;No special notes for this compound.
-166.94;3.79586;>CH-:1|-COO:1|>C=O:2|amide:4|-NH-:2|-NH2:2|Origin:1|-1;0;C4H7N4O4;No special notes for this compound.
-429.92;1.48757;-OPO3:1|-CH2-:2|>CH-:3|-OH:4|>C=O:1|Origin:1|-2;0;C6H11O9P;No special notes for this compound.
NONE;NONE;>CH-:1|>C=O:1|-CH2-:1|-NH3:1|RW:2|-S-:1|Origin:1|1;0;C3H6NOR2S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:2|
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-66.63;7.35556;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:3|-S<:1|-CH3:1|>CH-:1|-COO:1|-NH3:1|Origin:1|heteroaromatic:2|1;0;C15H23N6O5S;No special notes for this compound.
13.01;7.36052;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:4|-S<:1|-CH3:1|-NH3:1|Origin:1|heteroaromatic:2|2;0;C14H24N6O3S;No special notes for this compound.
-91.4;7.35666;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:3|-S<:1|-CH3:1|>C=O:1|-COO:1|Origin:1|OCCO:1|heteroaromatic:2|0;0;C15H19N5O6S;No special notes for this compound.
-257.85;6.06668;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO3:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7P;No special notes for this compound.
-257.85;6.06668;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO3:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7P;No special notes for this compound.
-257.85;6.06668;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO3:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O7P;No special notes for this compound.
-621.13;8.75163;ring -CH<:8|ring =C<:1|-O-:2|ring =CH-:1|>CH-:5|ring -O-:2|-CH2-:7|>C=O:5|-CH3:4|-OH:4|-COO:3|-NH3:1|amide:5|-NH-:5|Origin:1|-2;0;C34H52N6O19;No special notes for this compound.
-621.13;8.75163;ring -CH<:8|ring =C<:1|-O-:2|ring =CH-:1|>CH-:5|ring -O-:2|-CH2-:7|>C=O:5|-CH3:4|-OH:4|-COO:3|-NH3:1|amide:5|-NH-:5|Origin:1|-2;0;C34H52N6O19;No special notes for this compound.
-651.9;9.82206;ring -CH<:8|ring =C<:1|-O-:2|ring =CH-:1|>CH-:6|ring -O-:2|-CH2-:7|>C=O:6|-CH3:5|-OH:4|-COO:3|-NH3:1|amide:6|-NH-:6|Origin:1|-2;0;C37H57N7O20;No special notes for this compound.
-651.9;9.82206;ring -CH<:8|ring =C<:1|-O-:2|ring =CH-:1|>CH-:6|ring -O-:2|-CH2-:7|>C=O:6|-CH3:5|-OH:4|-COO:3|-NH3:1|amide:6|-NH-:6|Origin:1|-2;0;C37H57N7O20;No special notes for this compound.
-376.85;6.07473;ring -CH<:8|ring =C<:1|-O-:2|ring =CH-:1|>CH-:1|ring -O-:2|-CH2-:2|>C=O:2|-CH3:3|-OH:4|-COO:1|amide:2|-NH-:2|Origin:1|-1;0;C19H29N2O12;No special notes for this compound.
-376.85;6.07473;ring -CH<:8|ring =C<:1|-O-:2|ring =CH-:1|>CH-:1|ring -O-:2|-CH2-:2|>C=O:2|-CH3:3|-OH:4|-COO:1|amide:2|-NH-:2|Origin:1|-1;0;C19H29N2O12;No special notes for this compound.
-376.85;6.07473;ring -CH<:8|ring =C<:1|-O-:2|ring =CH-:1|>CH-:1|ring -O-:2|-CH2-:2|>C=O:2|-CH3:3|-OH:4|-COO:1|amide:2|-NH-:2|Origin:1|-1;0;C19H29N2O12;No special notes for this compound.
-468.3;6.16409;ring -CH<:3|ring =C<:1|-O-:1|-OH:2|ring =CH-:1|>CH-:5|ring -O-:1|-CH2-:6|>C=O:4|-CH3:3|-COO:3|-NH3:1|amide:4|-NH-:4|Origin:1|-2;0;C26H39N5O14;No special notes for this compound.
-499.07;7.37787;ring -CH<:3|ring =C<:1|-O-:1|-OH:2|ring =CH-:1|>CH-:6|ring -O-:1|-CH2-:6|>C=O:5|-CH3:4|-COO:3|-NH3:1|amide:5|-NH-:5|Origin:1|-2;0;C29H44N6O15;No special notes for this compound.
-224.02;2.95977;ring -CH<:3|ring =C<:1|-O-:1|ring =CH-:1|>CH-:1|ring -O-:1|-CH2-:1|>C=O:1|-CH3:2|-OH:2|-COO:1|amide:1|-NH-:1|Origin:1|-1;0;C11H16NO7;No special notes for this compound.
-48.99;1.89101;aromatic ring =C<:2|aromatic ring =CH-:4|-COO:1|-NH2:1|Origin:1|OCCC:1|-1;0;C7H6NO2;No special notes for this compound.
-865.7;12.1703;ring -N<:2|two fused rings >C=:4|ring -CH<:8|ring =CH-:4|ring =N-:6|ring -O-:2|ring =C<:2|-OH:4|-NH2:2|-CH2-:2|-OPO3-:1|-OPO2-:3|Origin:1|heteroaromatic:4|-4;0;C20H24N10O19P4;No special notes for this compound.
-1073.7;12.1874;ring -N<:2|two fused rings >C=:4|ring -CH<:8|ring =CH-:4|ring =N-:6|ring -O-:2|ring =C<:2|-OH:4|-NH2:2|-CH2-:2|-OPO3-:1|-OPO2-:4|Origin:1|heteroaromatic:4|-5;0;C20H24N10O22P5;No special notes for this compound.
-447.11;6.60983;-OPO3-:1|-CH2-:34|>CH-:2|-O-CO-:3|-OH:1|-CH3:3|Origin:1|-1;0;C42H80O11P;No special notes for this compound.
-437.39;7.57501;-OPO3-:1|-CH2-:40|>CH-:2|-O-CO-:3|-OH:1|-CH3:3|Origin:1|-1;0;C48H92O11P;No special notes for this compound.
-370.31;7.21963;-OPO3-:1|-CH2-:34|>CH-:2|-O-CO-:3|-OH:1|=CH-:6|-CH3:3|Origin:1|-1;0;C48H86O11P;No special notes for this compound.
-427.67;8.56106;-OPO3-:1|-CH2-:46|>CH-:2|-O-CO-:3|-OH:1|-CH3:3|Origin:1|-1;0;C54H104O11P;No special notes for this compound.
-360.59;8.11258;-OPO3-:1|-CH2-:40|>CH-:2|-O-CO-:3|-OH:1|=CH-:6|-CH3:3|Origin:1|-1;0;C54H98O11P;No special notes for this compound.
-417.95;9.56154;-OPO3-:1|-CH2-:52|>CH-:2|-O-CO-:3|-OH:1|-CH3:3|Origin:1|-1;0;C60H116O11P;No special notes for this compound.
-350.87;9.04019;-OPO3-:1|-CH2-:46|>CH-:2|-O-CO-:3|-OH:1|=CH-:6|-CH3:3|Origin:1|-1;0;C60H110O11P;No special notes for this compound.
NONE;NONE;RW:1|-OH:1|Origin:1|0;0;HOR;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-367.85;6.22188;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO2-:1|-SO4:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O10PS;No special notes for this compound.
-392.04;1.286;>CH-:3|-OH:3|-CH2-:1|-CH=O:1|-OPO3:1|Origin:1|-1;0;C5H9O8P;No special notes for this compound.
-180.06;2.7387;ring -CH<:4|-OH:4|ring -CH2-:1|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.06;2.7387;ring -CH<:4|-OH:4|ring -CH2-:1|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.06;2.7387;ring -CH<:4|-OH:4|ring -CH2-:1|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-469.11;12.8714;-CH2-:22|=CH-:11|=C<:11|-CH3:15|-OPO2-:1|ring -CH<:10|ring -O-:2|-OPO3-:1|-O-:1|>C=O:1|-OH:4|-O-CO-:1|amide:1|-NH-:1|Origin:1|-2;0;C71H115NO17P2;No special notes for this compound.
-420.36;3.54851;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:4|-O-:1|aromatic ring =C<:2|aromatic ring =CH-:4|Origin:1|-2;0;C12H15O10P;No special notes for this compound.
-448.62;6.31506;-OH:3|-CH2-:10|>CH-:2|-COO:3|>C=O:4|-CH3:2|>C<:1|amide:4|-N<:2|-NH-:2|Origin:1|-3;0;C22H33N4O13;No special notes for this compound.
-448.62;6.31506;-OH:3|-CH2-:10|>CH-:2|-COO:3|>C=O:4|-CH3:2|>C<:1|amide:4|-N<:2|-NH-:2|Origin:1|-3;0;C22H33N4O13;No special notes for this compound.
-448.62;6.31506;-OH:3|-CH2-:10|>CH-:2|-COO:3|>C=O:4|-CH3:2|>C<:1|amide:4|-N<:2|-NH-:2|Origin:1|-3;0;C22H33N4O13;No special notes for this compound.
-448.62;6.31506;-OH:3|-CH2-:10|>CH-:2|-COO:3|>C=O:4|-CH3:2|>C<:1|amide:4|-N<:2|-NH-:2|Origin:1|-3;0;C22H33N4O13;No special notes for this compound.
-448.62;6.31506;-OH:3|-CH2-:10|>CH-:2|-COO:3|>C=O:4|-CH3:2|>C<:1|amide:4|-N<:2|-NH-:2|Origin:1|-3;0;C22H33N4O13;No special notes for this compound.
-448.62;6.31506;-OH:3|-CH2-:10|>CH-:2|-COO:3|>C=O:4|-CH3:2|>C<:1|amide:4|-N<:2|-NH-:2|Origin:1|-3;0;C22H33N4O13;No special notes for this compound.
-73.77;3.12567;-CH2-:3|>CH-:1|-COO:1|-NH3:1|-NH-:1|=C<:1|-NH2:1|=NH2:1|Origin:1|1;0;C6H15N4O2;No special notes for this compound.
-73.77;3.12567;-CH2-:3|>CH-:1|-COO:1|-NH3:1|-NH-:1|=C<:1|-NH2:1|=NH2:1|Origin:1|1;0;C6H15N4O2;No special notes for this compound.
-73.77;3.12567;-CH2-:3|>CH-:1|-COO:1|-NH3:1|-NH-:1|=C<:1|-NH2:1|=NH2:1|Origin:1|1;0;C6H15N4O2;No special notes for this compound.
-224.81;3.66132;>CH-:2|-NH-:2|-CH2-:4|-COO:3|=C<:1|=NH2:1|-NH3:1|Origin:1|-1;0;C10H17N4O6;No special notes for this compound.
NONE;NONE;>CH-:1|-O-CO-:1|-CH2-:4|-NH3:1|-NH-:1|=C<:1|-NH2:2|=NH2:1|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|Origin:1|heteroaromatic:2|2;0;C16H26N9O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-407.41;2.99337;-CH2-:1|-OH:2|-OPO3:1|>CH-:1|ring -O-CO-:1|ring -CH<:1|ring =C<:2|-Oneg:1|Origin:1|OCCC:1|-2;0;C6H6O9P;No special notes for this compound.
-194.91;3.0293;ring -CH<:1|ring =C<:2|ring -O-CO-:1|>CH-:1|-Oneg:1|-CH2-:1|-OH:3|Origin:1|OCCC:1|-1;0;C6H7O6;No special notes for this compound.
-194.91;3.0293;ring -CH<:1|ring =C<:2|ring -O-CO-:1|>CH-:1|-Oneg:1|-CH2-:1|-OH:3|Origin:1|OCCC:1|-1;0;C6H7O6;No special notes for this compound.
-123.31;1.1746;>CH-:1|-CH2-:1|-COO:1|-NH3:1|>C=O:1|amide:1|-NH2:1|Origin:1|0;0;C4H8N2O3;No special notes for this compound.
-123.31;1.1746;>CH-:1|-CH2-:1|-COO:1|-NH3:1|>C=O:1|amide:1|-NH2:1|Origin:1|0;0;C4H8N2O3;No special notes for this compound.
-123.31;1.1746;>CH-:1|-CH2-:1|-COO:1|-NH3:1|>C=O:1|amide:1|-NH2:1|Origin:1|0;0;C4H8N2O3;No special notes for this compound.
NONE;NONE;>CH-:1|-O-CO-:1|-CH2-:2|-NH3:1|>C=O:1|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:2|amide:1|Origin:1|heteroaromatic:2|1;0;C14H19N7O5R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:3|unlabeled atoms:1|Origin:1|0;0;H3O3As;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;-OH:3|unlabeled atoms:1|Origin:1|0;0;H3O3As;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;-OH:3|unlabeled atoms:1|Origin:1|0;0;H3O3As;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;unlabeled atoms:2|-Oneg:2|-OH:1|Origin:1|-2;0;HO4As;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. 
-165.75;0.689399;>CH-:1|-CH2-:1|-COO:2|-NH3:1|Origin:1|-1;0;C4H6NO4;No special notes for this compound.
-165.75;0.689399;>CH-:1|-CH2-:1|-COO:2|-NH3:1|Origin:1|-1;0;C4H6NO4;No special notes for this compound.
-165.75;0.689399;>CH-:1|-CH2-:1|-COO:2|-NH3:1|Origin:1|-1;0;C4H6NO4;No special notes for this compound.
-113.05;0.659548;>CH-:1|-CH2-:1|-COO:1|-NH3:1|-CH=O:1|Origin:1|0;0;C4H7NO3;No special notes for this compound.
NONE;NONE;>CH-:1|-O-CO-:1|-CH2-:2|-NH3:1|-COO:1|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C14H17N6O6R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-124.34;0.829771;>CH-:2|-COO:1|-NH3:1|-CH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
-673.85;6.08627;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO2-:2|-OPO3:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O13P3;No special notes for this compound.
-761.78;7.15091;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:6|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|=CH-:2|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C25H36N7O17P3S;No special notes for this compound.
-726.87;8.18631;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:9|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:5|>C=O:3|>N<:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-2;0;C28H46N8O17P3S;No special notes for this compound.
21.67;3.93265;-CH2-:1|>N<:1|-CH=O:1|-CH3:3|Origin:1|1;0;C5H12NO;No special notes for this compound.
-693.72;12.0687;-OH:14|ring -CH<:20|ring -O-:4|-CH2-:4|-O-:3|Origin:1|0;0;C24H42O21;No special notes for this compound.
-30.81;0.527683;-CH2-:2|-CH=O:1|-CH3:1|Origin:1|0;0;C4H8O;No special notes for this compound.
-782.59;7.12962;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:8|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C25H38N7O17P3S;No special notes for this compound.
-109.02;4.41402;two fused rings >CH-:2|ring -CH<:1|ring -CH2-:1|ring -S-:1|-CH2-:4|ring >C=O:1|-COO:1|amide:2|ring -NH-:2|Origin:1|-1;0;C10H15N2O3S;No special notes for this compound.
NONE;NONE;two fused rings >CH-:2|ring -CH<:1|ring -CH2-:1|ring >S=O:1|-CH2-:4|ring >C=O:1|-COO:1|amide:2|ring -NH-:2|Origin:1|-1;0;C10H15N2O4S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: ring >S=O:1|
NONE;NONE;-OPO3-:1|-CH2-:5|>C<:1|>CH-:1|-CH3:3|>C=O:3|-OH:1|RW:1|=CH-:2|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|-1;0;C15H25N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;>C=O:3|-CH2-:7|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C15H27N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-83.51;0.469201;-CH2-:2|-COO:1|-CH3:1|Origin:1|-1;0;C4H7O2;No special notes for this compound.
-83.51;0.469201;-CH2-:2|-COO:1|-CH3:1|Origin:1|-1;0;C4H7O2;No special notes for this compound.
-83.51;0.469201;-CH2-:2|-COO:1|-CH3:1|Origin:1|-1;0;C4H7O2;No special notes for this compound.
-122.543;1.58107;-SO3:1|-CH2-:3|-CH3:1|Origin:1|-1;0;C4H9O3S;No special notes for this compound.
-122.543;1.58107;-SO3:1|-CH2-:3|-CH3:1|Origin:1|-1;0;C4H9O3S;No special notes for this compound.
-122.543;1.58107;-SO3:1|-CH2-:3|-CH3:1|Origin:1|-1;0;C4H9O3S;No special notes for this compound.
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|
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|
-191.87;7.59097;ring -N<:1|ring -CH<:2|two fused rings >C=:2|ring =CH-:2|ring -O-:2|ring =N-:3|two fused rings >CH-:2|-OH:1|ring =C<:1|ring -OPO2-:1|ring -CH2-:1|-NH2:1|Origin:1|heteroaromatic:2|-1;0;C10H11N5O6P;No special notes for this compound.
-203.96;1.97181;>CH-:1|-CH2-:1|-COO:2|>C=O:1|amide:2|-NH-:1|-NH2:1|Origin:1|-2;0;C5H6N2O5;No special notes for this compound.
NONE;NONE;unlabeled atoms:18|ring >C<:4|-CH3:9|ring -CH<:4|-CH2-:12|>C=O:7|>CH-:1|-OH:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|0;0;C48H72CoN11O8;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:18|ring >C<:4|-CH3:9|ring -CH<:4|-CH2-:12|>C=O:7|>CH-:1|-OH:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|0;0;C48H72CoN11O8;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:18|ring >C<:4|-CH3:9|ring -CH<:4|-CH2-:12|>C=O:7|>CH-:1|-OH:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|0;0;C48H72CoN11O8;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:18|ring =N-:1|two fused rings >C=:2|ring =CH-:1|ring >C<:4|-CH3:11|ring -CH<:8|aromatic ring =CH-:2|ring -N<:1|-CH2-:13|aromatic ring =C<:2|>C=O:7|ring -O-:1|-OH:2|-OPO3-:1|>CH-:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:1|0;0;C62H89CoN13O14P;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:18|ring =N-:1|two fused rings >C=:2|ring =CH-:1|ring >C<:4|-CH3:11|ring -CH<:8|aromatic ring =CH-:2|ring -N<:1|-CH2-:13|aromatic ring =C<:2|>C=O:7|ring -O-:1|-OH:2|-OPO3-:1|>CH-:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:1|0;0;C62H89CoN13O14P;Formation energy not estimated due to the presence of 18 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:18|ring =N-:1|two fused rings >C=:2|ring =CH-:1|ring >C<:4|-CH3:11|ring -CH<:8|aromatic ring =CH-:2|ring -N<:1|-CH2-:13|aromatic ring =C<:2|>C=O:7|ring -O-:1|-OH:2|-OPO3-:1|>CH-:1|amide:7|-NH2:6|-NH-:1|Origin:1|CCCN:3|CCNC:2|heteroaromatic:1|0;0;C62H89CoN13O14P;Formation energy not estimated due to the presence of 18 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.
NONE;NONE;Cd:1|2;0;Cd;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cd:1|
NONE;NONE;Cd:1|2;0;Cd;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cd:1|
NONE;NONE;Cd:1|2;0;Cd;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cd:1|
NONE;NONE;-CH2-:13|=CH-:2|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|>C=O:3|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C23H41N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:11|=CH-:2|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C21H37N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-553.38;3.83865;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|-CH2-:1|ring =C<:1|-OPO2-:1|-NH2:1|-OPO3:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C9H12N3O11P2;No special notes for this compound.
-650.56;5.90048;-OPO3-:1|-CH2-:23|>CH-:1|-O-CO-:2|-CH3:2|ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|ring =C<:1|-OPO2-:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C36H63N3O15P2;No special notes for this compound.
-592.88;6.68811;-OPO3-:1|-CH2-:27|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|ring =C<:1|-OPO2-:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C44H75N3O15P2;No special notes for this compound.
-637.6;6.93805;-OPO3-:1|-CH2-:31|>CH-:1|-O-CO-:2|-CH3:2|ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|ring =C<:1|-OPO2-:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C44H79N3O15P2;No special notes for this compound.
-586.4;7.2031;-OPO3-:1|-CH2-:31|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|ring =C<:1|-OPO2-:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C48H83N3O15P2;No special notes for this compound.
-631.12;7.5018;-OPO3-:1|-CH2-:35|>CH-:1|-O-CO-:2|-CH3:2|ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|ring =C<:1|-OPO2-:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C48H87N3O15P2;No special notes for this compound.
-599.36;6.20997;-OPO3-:1|-CH2-:23|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|ring =C<:1|-OPO2-:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C40H67N3O15P2;No special notes for this compound.
-644.08;6.40177;-OPO3-:1|-CH2-:27|>CH-:1|-O-CO-:2|-CH3:2|ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|ring =C<:1|-OPO2-:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C40H71N3O15P2;No special notes for this compound.
-120.92;2.3431;ring =CH-:3|ring -CH<:2|ring =C<:1|-OH:2|-CH2-:2|-COO:1|Origin:1|CCCC:1|-1;0;C9H11O4;No special notes for this compound.
-104.93;2.93955;ring =CH-:3|=CH-:2|ring =C<:1|-COO:1|ring -CH<:2|-OH:2|Origin:1|OCCC:1|CCCC:2|-1;0;C9H9O4;No special notes for this compound.
-113.974;1.92687;>C=O:1|>CH-:1|-CH2-:2|-NH3:1|-COO:1|-SH:1|amide:1|-NH-:1|Origin:1|0;0;C5H10N2O3S;No special notes for this compound.
-113.974;1.92687;>C=O:1|>CH-:1|-CH2-:2|-NH3:1|-COO:1|-SH:1|amide:1|-NH-:1|Origin:1|0;0;C5H10N2O3S;No special notes for this compound.
-113.974;1.92687;>C=O:1|>CH-:1|-CH2-:2|-NH3:1|-COO:1|-SH:1|amide:1|-NH-:1|Origin:1|0;0;C5H10N2O3S;No special notes for this compound.
12.19;3.9388;-CH2-:2|>N<:1|-CH3:3|-OH:1|Origin:1|1;0;C5H14NO;No special notes for this compound.
12.19;3.9388;-CH2-:2|>N<:1|-CH3:3|-OH:1|Origin:1|1;0;C5H14NO;No special notes for this compound.
12.19;3.9388;-CH2-:2|>N<:1|-CH3:3|-OH:1|Origin:1|1;0;C5H14NO;No special notes for this compound.
-169.49;2.81459;ring -CH<:2|ring =CH-:3|-O-:1|ring =C<:1|-OH:1|=C<:1|-COO:2|=CH2:1|Origin:1|OCCC:2|CCCC:1|-2;0;C10H8O6;No special notes for this compound.
-32.27;2.0802;aromatic ring =C<:1|=CH-:2|aromatic ring =CH-:5|-COO:1|Origin:1|OCCC:1|CCCC:1|-1;0;C9H7O2;No special notes for this compound.
-280.44;0.992783;>C<:1|-CH2-:2|-COO:3|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
-280.44;0.992783;>C<:1|-CH2-:2|-COO:3|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
-280.44;0.992783;>C<:1|-CH2-:2|-COO:3|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
-123.87;2.03482;-CH2-:3|>CH-:1|-COO:1|-NH3:1|>C=O:1|amide:2|-NH-:1|-NH2:1|Origin:1|0;0;C6H13N3O3;No special notes for this compound.
-579.51;5.87205;ring -CH<:7|ring -O-:2|ring >C=O:1|ring =CH-:2|-OH:6|ring =N-:1|-CH2-:2|ring =C<:1|-OPO3-:1|-NH2:1|ring >C<:1|ring -CH2-:1|-COO:1|>CH-:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C17H24N3O15P;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;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|
-735.54;9.02115;-OPO3-:2|-CH2-:46|>CH-:3|-O-CO-:4|-OH:1|-CH3:4|Origin:1|-2;0;C57H108O17P2;No special notes for this compound.
-722.58;10.298;-OPO3-:2|-CH2-:54|>CH-:3|-O-CO-:4|-CH3:4|-OH:1|Origin:1|-2;0;C65H124O17P2;No special notes for this compound.
-633.14;9.817;-OPO3-:2|-CH2-:46|>CH-:3|-O-CO-:4|=CH-:8|-CH3:4|-OH:1|Origin:1|-2;0;C65H116O17P2;No special notes for this compound.
-709.62;11.6045;-OPO3-:2|-CH2-:62|>CH-:3|-O-CO-:4|-CH3:4|-OH:1|Origin:1|-2;0;C73H140O17P2;No special notes for this compound.
-620.18;11.0019;-OPO3-:2|-CH2-:54|>CH-:3|-O-CO-:4|=CH-:8|-CH3:4|-OH:1|Origin:1|-2;0;C73H132O17P2;No special notes for this compound.
-696.66;12.9316;-OPO3-:2|-CH2-:70|>CH-:3|-O-CO-:4|-CH3:4|-OH:1|Origin:1|-2;0;C81H156O17P2;No special notes for this compound.
-607.22;12.2334;-OPO3-:2|-CH2-:62|>CH-:3|-O-CO-:4|-OH:1|=CH-:8|-CH3:4|Origin:1|-2;0;C81H148O17P2;No special notes for this compound.
-345.38;3.83089;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|-CH2-:1|ring =C<:1|-OPO3:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8P;No special notes for this compound.
-345.38;3.83089;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|-CH2-:1|ring =C<:1|-OPO3:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8P;No special notes for this compound.
-345.38;3.83089;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|-CH2-:1|ring =C<:1|-OPO3:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O8P;No special notes for this compound.
-92.26;1;CO2:1|0;0;CO2;No special notes for this compound.
-92.26;1;CO2:1|0;0;CO2;No special notes for this compound.
-92.26;1;CO2:1|0;0;CO2;No special notes for this compound.
-751.994;6.90415;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:6|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:2|>C=O:2|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-3;0;C21H32N7O16P3S;No special notes for this compound.
NONE;NONE;Co:1|2;0;Co;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Co:1|
NONE;NONE;Co:1|2;0;Co;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Co:1|
NONE;NONE;Co:1|2;0;Co;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Co:1|
-3647.28;43.0856;ring -CH<:64|-O-CO-:4|-OPO3:4|ring -O-:14|-O-:13|>C=O:2|-CH2-:79|>CH-:11|ring >C<:3|ring -CH2-:3|-COO:3|-OH:41|-CH3:7|amide:2|-NH-:2|Origin:1|-7;0;C176H303N2O100P4;No special notes for this compound.
-3647.28;43.0856;ring -CH<:64|-O-CO-:4|-OPO3:4|ring -O-:14|-O-:13|>C=O:2|-CH2-:79|>CH-:11|ring >C<:3|ring -CH2-:3|-COO:3|-OH:41|-CH3:7|amide:2|-NH-:2|Origin:1|-7;0;C176H303N2O100P4;No special notes for this compound.
-3647.28;43.0856;ring -CH<:64|-O-CO-:4|-OPO3:4|ring -O-:14|-O-:13|>C=O:2|-CH2-:79|>CH-:11|ring >C<:3|ring -CH2-:3|-COO:3|-OH:41|-CH3:7|amide:2|-NH-:2|Origin:1|-7;0;C176H303N2O100P4;No special notes for this compound.
-266.04;8.63603;-OPO3-:1|-CH2-:28|>CH-:1|-OH:2|ring -CH<:4|>C=O:2|-CH3:2|ring -CH2-:2|amide:1|-N<:1|Origin:1|threemember:2|-1;0;C39H73NO8P;No special notes for this compound.
-259.56;9.05436;-OPO3-:1|-CH2-:32|>CH-:1|-OH:2|ring -CH<:4|>C=O:2|-CH3:2|ring -CH2-:2|amide:1|-N<:1|Origin:1|threemember:2|-1;0;C43H81NO8P;No special notes for this compound.
-364.86;8.45636;-OPO3-:1|-CH2-:28|>CH-:2|-O-CO-:2|-OH:2|ring -CH<:4|-CH3:2|ring -CH2-:2|Origin:1|threemember:2|-1;0;C40H74O10P;No special notes for this compound.
-358.38;8.88316;-OPO3-:1|-CH2-:32|>CH-:2|-O-CO-:2|-OH:2|ring -CH<:4|-CH3:2|ring -CH2-:2|Origin:1|threemember:2|-1;0;C44H82O10P;No special notes for this compound.
-341.03;9.68816;-CH3:4|>C=O:4|>CH-:1|-CH2-:15|-OH:5|ring -CH<:2|ring >C=O:2|=CH-:3|=C<:3|-O-CO-:1|amide:6|-NH-:1|-N<:3|ring -NH-:2|Origin:1|OCCC:3|0;0;C35H56N6O13;No special notes for this compound.
-341.03;9.68816;-CH3:4|>C=O:4|>CH-:1|-CH2-:15|-OH:5|ring -CH<:2|ring >C=O:2|=CH-:3|=C<:3|-O-CO-:1|amide:6|-NH-:1|-N<:3|ring -NH-:2|Origin:1|OCCC:3|0;0;C35H56N6O13;No special notes for this compound.
-341.03;9.68816;-CH3:4|>C=O:4|>CH-:1|-CH2-:15|-OH:5|ring -CH<:2|ring >C=O:2|=CH-:3|=C<:3|-O-CO-:1|amide:6|-NH-:1|-N<:3|ring -NH-:2|Origin:1|OCCC:3|0;0;C35H56N6O13;No special notes for this compound.
-341.03;9.68816;-CH3:4|>C=O:4|>CH-:1|-CH2-:15|-OH:5|ring -CH<:2|ring >C=O:2|=CH-:3|=C<:3|-O-CO-:1|amide:6|-NH-:1|-N<:3|ring -NH-:2|Origin:1|OCCC:3|0;0;C35H56N6O13;No special notes for this compound.
-341.03;9.68816;-CH3:4|>C=O:4|>CH-:1|-CH2-:15|-OH:5|ring -CH<:2|ring >C=O:2|=CH-:3|=C<:3|-O-CO-:1|amide:6|-NH-:1|-N<:3|ring -NH-:2|Origin:1|OCCC:3|0;0;C35H56N6O13;No special notes for this compound.
-341.03;9.68816;-CH3:4|>C=O:4|>CH-:1|-CH2-:15|-OH:5|ring -CH<:2|ring >C=O:2|=CH-:3|=C<:3|-O-CO-:1|amide:6|-NH-:1|-N<:3|ring -NH-:2|Origin:1|OCCC:3|0;0;C35H56N6O13;No special notes for this compound.
NONE;NONE;unlabeled atoms:28|ring =C<:8|-CH2-:8|-CH3:4|-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. 
-764.91;8.19084;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-CH2-:8|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|-CH3:5|>C=O:3|>N<:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-2;0;C28H46N8O18P3S;No special notes for this compound.
-65.83;3.9569;-CH2-:2|>N<:1|>CH-:1|-CH3:3|-OH:1|-COO:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-65.83;3.9569;-CH2-:2|>N<:1|>CH-:1|-CH3:3|-OH:1|-COO:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-65.83;3.9569;-CH2-:2|>N<:1|>CH-:1|-CH3:3|-OH:1|-COO:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-65.83;3.9569;-CH2-:2|>N<:1|>CH-:1|-CH3:3|-OH:1|-COO:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-65.83;3.9569;-CH2-:2|>N<:1|>CH-:1|-CH3:3|-OH:1|-COO:1|Origin:1|0;0;C7H15NO3;No special notes for this compound.
-764.91;8.19084;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:3|ring =C<:1|-CH2-:8|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|-CH3:5|>C=O:3|>N<:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-2;0;C28H46N8O18P3S;No special notes for this compound.
-8.68;2.76743;ring =N-:1|ring =C<:1|ring >C=O:1|ring =CH-:2|-NH2:1|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 =N-:1|ring =C<:1|ring >C=O:1|ring =CH-:2|-NH2:1|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 =N-:1|ring =C<:1|ring >C=O:1|ring =CH-:2|-NH2:1|amide:1|ring -NH-:1|Origin:1|OCNC:1|CCCN:1|0;0;C4H5N3O;No special notes for this compound.
-6.98;4.07122;>N<:1|-CH2-:1|-CH3:3|=CH-:2|-COO:1|Origin:1|OCCC:1|0;0;C7H13NO2;No special notes for this compound.
-6.98;4.07122;>N<:1|-CH2-:1|-CH3:3|=CH-:2|-COO:1|Origin:1|OCCC:1|0;0;C7H13NO2;No special notes for this compound.
-706.06;8.19734;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:7|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:5|>C=O:3|=CH-:2|>N<:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C28H44N8O17P3S;No special notes for this compound.
-761.38;3.86184;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:2|ring =N-:1|-CH2-:1|ring =C<:1|-OPO2-:2|-NH2:1|-OPO3:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-3;0;C9H12N3O14P3;No special notes for this compound.
NONE;NONE;Cu2:1|2;0;Cu;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cu2:1|
NONE;NONE;Cu2:1|2;0;Cu;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cu2:1|
NONE;NONE;Cu2:1|2;0;Cu;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cu2:1|
NONE;NONE;Cu:1|1;0;Cu;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cu:1|
NONE;NONE;Cu:1|1;0;Cu;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cu:1|
NONE;NONE;Cu:1|1;0;Cu;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Cu:1|
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;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;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|
-23.3;10.0181;?C-:1|?N:1|-Oneg:1|Origin:1|-1;0;CNO;No special notes for this compound.
-23.3;10.0181;?C-:1|?N:1|-Oneg:1|Origin:1|-1;0;CNO;No special notes for this compound.
-23.3;10.0181;?C-:1|?N:1|-Oneg:1|Origin:1|-1;0;CNO;No special notes for this compound.
-83.394;1.39478;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-SH:1|Origin:1|0;0;C3H7NO2S;No special notes for this compound.
-83.394;1.39478;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-SH:1|Origin:1|0;0;C3H7NO2S;No special notes for this compound.
-83.394;1.39478;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-SH:1|Origin:1|0;0;C3H7NO2S;No special notes for this compound.
-83.394;1.39478;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-SH:1|Origin:1|0;0;C3H7NO2S;No special notes for this compound.
-83.394;1.39478;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-SH:1|Origin:1|0;0;C3H7NO2S;No special notes for this compound.
-83.394;1.39478;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-SH:1|Origin:1|0;0;C3H7NO2S;No special notes for this compound.
-154.91;1.91161;>CH-:2|-CH2-:3|-COO:2|-NH3:2|-S-:1|Origin:1|0;0;C7H14N2O4S;No special notes for this compound.
NONE;NONE;>CH-:1|-O-CO-:1|-CH2-:2|-NH2:2|-SH:1|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|Origin:1|heteroaromatic:2|0;0;C13H17N6O4RS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-132.88;3.85903;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:3|ring =N-:1|-CH2-:1|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O5;No special notes for this compound.
-132.88;3.85903;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:3|ring =N-:1|-CH2-:1|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O5;No special notes for this compound.
-132.88;3.85903;ring -CH<:4|ring -O-:1|ring >C=O:1|ring =CH-:2|-OH:3|ring =N-:1|-CH2-:1|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O5;No special notes for this compound.
-5.51;5.97002;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:3|ring -O-:1|ring -CH2-:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:2|Origin:1|heteroaromatic:2|0;0;C10H13N5O3;No special notes for this compound.
-5.51;5.97002;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:3|ring -O-:1|ring -CH2-:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:2|Origin:1|heteroaromatic:2|0;0;C10H13N5O3;No special notes for this compound.
-5.51;5.97002;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:3|ring -O-:1|ring -CH2-:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:2|Origin:1|heteroaromatic:2|0;0;C10H13N5O3;No special notes for this compound.
-9.12;6.05972;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH2:1|-CH3:1|Origin:1|heteroaromatic:2|0;0;C10H13N5O3;No special notes for this compound.
-426.01;5.96752;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:3|ring -O-:1|ring -CH2-:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:1|-OPO2-:1|-OPO3:1|Origin:1|heteroaromatic:2|-2;0;C10H12N5O9P2;No special notes for this compound.
-218.01;5.96253;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:3|ring -O-:1|ring -CH2-:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:1|-OPO3:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O6P;No special notes for this compound.
-218.01;5.96253;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:3|ring -O-:1|ring -CH2-:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:1|-OPO3:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O6P;No special notes for this compound.
-218.01;5.96253;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:3|ring -O-:1|ring -CH2-:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:1|-OPO3:1|Origin:1|heteroaromatic:2|-1;0;C10H12N5O6P;No special notes for this compound.
-80.99;1.36268;-CH2-:5|>CH-:2|-NH3:2|-CH3:1|-COO:1|Origin:1|1;0;C9H21N2O2;No special notes for this compound.
-634.01;5.98247;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:3|ring -O-:1|ring -CH2-:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:1|-OPO2-:2|-OPO3:1|Origin:1|heteroaromatic:2|-3;0;C10H12N5O12P3;No special notes for this compound.
-320.85;0.682806;-CH2-:1|>CH-:1|>C=O:1|-CH3:1|-OH:1|-OPO3:1|Origin:1|-1;0;C4H7O6P;No special notes for this compound.
-752.06;7.38009;-CH2-:12|=CH-:2|-CH3:3|ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C31H48N7O17P3S;No special notes for this compound.
NONE;NONE;-CH2-:13|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C21H39N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-73.79;1.43884;-CH2-:8|-COO:1|-CH3:1|Origin:1|-1;0;C10H19O2;No special notes for this compound.
-73.79;1.43884;-CH2-:8|-COO:1|-CH3:1|Origin:1|-1;0;C10H19O2;No special notes for this compound.
-73.79;1.43884;-CH2-:8|-COO:1|-CH3:1|Origin:1|-1;0;C10H19O2;No special notes for this compound.
-772.87;7.40957;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:14|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C31H50N7O17P3S;No special notes for this compound.
-408.89;6.14903;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:2|-NH-:1|-CH2-:2|>CH-:1|-OPO3:1|-COO:2|Origin:1|heteroaromatic:2|-3;0;C14H14N5O11P;No special notes for this compound.
-513.54;3.67184;ring -CH<:3|ring >C=O:1|ring =CH-:2|ring -O-:1|ring -CH2-:1|ring =N-:1|ring =C<:1|-CH2-:1|-OH:1|-NH2:1|-OPO2-:1|-OPO3:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-2;0;C9H12N3O10P2;No special notes for this compound.
-305.54;3.66372;ring -CH<:3|ring >C=O:1|ring =CH-:2|ring -O-:1|ring -CH2-:1|ring =N-:1|ring =C<:1|-CH2-:1|-OH:1|-NH2:1|-OPO3:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O7P;No special notes for this compound.
-305.54;3.66372;ring -CH<:3|ring >C=O:1|ring =CH-:2|ring -O-:1|ring -CH2-:1|ring =N-:1|ring =C<:1|-CH2-:1|-OH:1|-NH2:1|-OPO3:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O7P;No special notes for this compound.
-305.54;3.66372;ring -CH<:3|ring >C=O:1|ring =CH-:2|ring -O-:1|ring -CH2-:1|ring =N-:1|ring =C<:1|-CH2-:1|-OH:1|-NH2:1|-OPO3:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-1;0;C9H12N3O7P;No special notes for this compound.
-721.54;3.69608;ring -CH<:3|ring >C=O:1|ring =CH-:2|ring -O-:1|ring -CH2-:1|ring =N-:1|ring =C<:1|-CH2-:1|-OH:1|-NH2:1|-OPO2-:2|-OPO3:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|-3;0;C9H12N3O13P3;No special notes for this compound.
-93.04;3.6759;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:1|ring =CH-:2|ring =N-:1|-CH2-:1|-OH:2|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O4;No special notes for this compound.
-93.04;3.6759;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:1|ring =CH-:2|ring =N-:1|-CH2-:1|-OH:2|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O4;No special notes for this compound.
-93.04;3.6759;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:1|ring =CH-:2|ring =N-:1|-CH2-:1|-OH:2|ring =C<:1|-NH2:1|amide:1|ring -N<:1|Origin:1|OCNC:1|CCCN:1|0;0;C9H13N3O4;No special notes for this compound.
-748.82;7.48794;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:14|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|=CH-:2|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C33H52N7O17P3S;No special notes for this compound.
NONE;NONE;-CH2-:15|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C23H43N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-70.55;1.78335;-CH2-:10|-COO:1|-CH3:1|Origin:1|-1;0;C12H23O2;No special notes for this compound.
-70.55;1.78335;-CH2-:10|-COO:1|-CH3:1|Origin:1|-1;0;C12H23O2;No special notes for this compound.
-70.55;1.78335;-CH2-:10|-COO:1|-CH3:1|Origin:1|-1;0;C12H23O2;No special notes for this compound.
-769.63;7.53338;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:16|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C33H54N7O17P3S;No special notes for this compound.
-476.46;5.37088;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:3|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|ring -CH2-:1|-NH2:1|-CH2-:1|-OH:1|-OPO2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O10P2;No special notes for this compound.
-268.46;5.36533;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:3|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|ring -CH2-:1|-NH2:1|-CH2-:1|-OH:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O7P;No special notes for this compound.
-268.46;5.36533;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:3|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|ring -CH2-:1|-NH2:1|-CH2-:1|-OH:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O7P;No special notes for this compound.
-268.46;5.36533;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:3|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|ring -CH2-:1|-NH2:1|-CH2-:1|-OH:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O7P;No special notes for this compound.
-55.96;5.37366;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:1|ring =N-:2|ring -O-:1|ring -CH2-:1|ring >C=O:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O4;No special notes for this compound.
-55.96;5.37366;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:1|ring =N-:2|ring -O-:1|ring -CH2-:1|ring >C=O:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O4;No special notes for this compound.
-55.96;5.37366;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:1|ring =N-:2|ring -O-:1|ring -CH2-:1|ring >C=O:1|ring =C<:1|-NH2:1|-CH2-:1|-OH:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O4;No special notes for this compound.
-684.46;5.38748;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:3|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|ring -CH2-:1|-NH2:1|-CH2-:1|-OH:1|-OPO2-:2|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O13P3;No special notes for this compound.
-108.16;0.712009;>C=O:1|-CH2-:2|-OH:2|Origin:1|0;0;C3H6O3;No special notes for this compound.
-108.16;0.712009;>C=O:1|-CH2-:2|-OH:2|Origin:1|0;0;C3H6O3;No special notes for this compound.
-108.16;0.712009;>C=O:1|-CH2-:2|-OH:2|Origin:1|0;0;C3H6O3;No special notes for this compound.
-320.66;0.646196;-OPO3:1|-CH2-:2|>C=O:1|-OH:1|Origin:1|-2;0;C3H5O6P;No special notes for this compound.
-111.23;2.53491;aromatic ring =C<:3|aromatic ring =CH-:3|=CH-:2|-OH:2|-COO:1|Origin:1|OCCC:1|CCCC:1|-1;0;C9H7O4;No special notes for this compound.
-109.12;6.02032;two fused rings >C=:2|ring -NH-:2|ring =N-:2|ring >C=O:1|ring -CH2-:1|ring =C<:2|-NH2:1|-CH2-:3|-NH-:2|aromatic ring =C<:2|aromatic ring =CH-:4|>C=O:1|>CH-:1|-COO:2|amide:2|Origin:1|OCCC:2|CCNC:2|-2;0;C19H19N7O6;No special notes for this compound.
-704.45;5.22484;two fused rings >C=:2|ring -NH-:2|ring =N-:2|ring >C=O:1|ring -CH2-:1|ring =C<:2|-NH2:1|>CH-:2|-OH:2|-CH2-:1|-OPO2-:2|-OPO3:1|amide:1|Origin:1|OCCC:1|CCNC:2|-3;0;C9H12N5O13P3;No special notes for this compound.
-122.199;4.45267;two fused aromatic rings >C=:2|aromatic ring =C<:3|aromatic ring =CH-:5|-OH:2|-COO:1|Origin:1|OCCC:1|-1;0;C11H7O4;No special notes for this compound.
-75.95;5.22276;two fused rings >C=:2|ring =N-:2|ring >C=O:1|ring -NH-:2|ring =C<:2|ring -CH2-:1|-NH2:1|>CH-:2|-OH:3|-CH2-:1|amide:1|Origin:1|OCCC:1|CCNC:2|0;0;C9H13N5O4;No special notes for this compound.
-151.52;2.88274;ring -CH<:1|ring -CH2-:1|-COO:1|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|-1;0;C5H5N2O4;No special notes for this compound.
-288.45;5.202;two fused rings >C=:2|ring =N-:2|ring >C=O:1|ring -NH-:2|ring =C<:2|ring -CH2-:1|>CH-:2|-NH2:1|-OH:2|-CH2-:1|-OPO3:1|amide:1|Origin:1|OCCC:1|CCNC:2|-1;0;C9H12N5O7P;No special notes for this compound.
-127.22;2.1632;aromatic ring =C<:3|aromatic ring =CH-:3|-CH2-:2|-OH:2|-COO:1|Origin:1|-1;0;C9H9O4;No special notes for this compound.
-2.14;5.56691;two fused rings >C=:2|ring =N-:2|ring >C=O:1|ring -NH-:2|ring =C<:2|ring -CH2-:1|-CH2-:1|-NH2:1|-NH-:1|aromatic ring =C<:2|aromatic ring =CH-:4|-COO:1|amide:1|Origin:1|OCCC:2|CCNC:2|-1;0;C14H13N6O3;No special notes for this compound.
-134.29;1.03844;-CH3:1|>C=O:2|>CH-:1|-CH2-:1|-OH:2|Origin:1|OCCO:1|0;0;C5H8O4;No special notes for this compound.
-481.74;5.37718;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:2|ring -O-:1|ring -CH2-:1|ring >C=O:1|-CH2-:1|-OH:1|-OPO2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H11N4O10P2;No special notes for this compound.
-269.53;5.51304;dbl sgl ring =N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:2|ring -O-:1|ring -CH2-:1|ring =C<:1|ring -NH-:1|-OH:2|-CH2-:1|-OPO3:1|Origin:1|CCCN:1|CCNC:3|0;0;C10H12N4O7P;No special notes for this compound.
-269.53;5.51304;dbl sgl ring =N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:2|ring -O-:1|ring -CH2-:1|ring =C<:1|ring -NH-:1|-OH:2|-CH2-:1|-OPO3:1|Origin:1|CCCN:1|CCNC:3|0;0;C10H12N4O7P;No special notes for this compound.
-269.53;5.51304;dbl sgl ring =N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:2|ring -O-:1|ring -CH2-:1|ring =C<:1|ring -NH-:1|-OH:2|-CH2-:1|-OPO3:1|Origin:1|CCCN:1|CCNC:3|0;0;C10H12N4O7P;No special notes for this compound.
-61.24;5.37996;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:2|ring -O-:1|ring -CH2-:1|ring >C=O:1|-CH2-:1|-OH:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O4;No special notes for this compound.
-61.24;5.37996;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:2|ring -O-:1|ring -CH2-:1|ring >C=O:1|-CH2-:1|-OH:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O4;No special notes for this compound.
-61.24;5.37996;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:2|ring -O-:1|ring -CH2-:1|ring >C=O:1|-CH2-:1|-OH:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O4;No special notes for this compound.
-689.74;5.39377;ring -N<:1|two fused rings >C=:2|ring -CH<:3|ring =CH-:2|ring =N-:2|ring -O-:1|ring -CH2-:1|ring >C=O:1|-CH2-:1|-OH:1|-OPO2-:2|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H11N4O13P3;No special notes for this compound.
-298.36;1.80802;-CH3:1|-S-:1|-CH2-:3|>C=O:2|-OPO3:1|Origin:1|OCCO:1|-1;0;C6H9O6PS;No special notes for this compound.
46.86;3.34953;two fused rings >C=:2|aromatic ring =CH-:2|ring -NH-:1|ring =N-:1|aromatic ring =C<:2|ring =CH-:1|-CH3:2|Origin:1|heteroaromatic:1|0;0;C9H10N2;No special notes for this compound.
-138.92;5.29758;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring =C<:2|-CH2-:2|ring >C=O:2|-CH3:2|>CH-:3|-OH:4|amide:1|ring -NH-:1|Origin:1|OCCN:1|OCNC:1|CCNC:1|0;0;C13H18N4O6;No special notes for this compound.
-439.18;1.11211;-OPO2-:1|-OPO3:1|-CH2-:1|=CH-:1|=C<:1|-CH3:2|Origin:1|-2;0;C5H9O7P2;No special notes for this compound.
1.47;1.54289;-S-:1|-CH3:2|Origin:1|0;0;C2H6S;No special notes for this compound.
1.47;1.54289;-S-:1|-CH3:2|Origin:1|0;0;C2H6S;No special notes for this compound.
1.47;1.54289;-S-:1|-CH3:2|Origin:1|0;0;C2H6S;No special notes for this compound.
NONE;NONE;>S=O:1|-CH3:2|Origin:1|0;0;C2H6OS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;>S=O:1|-CH3:2|Origin:1|0;0;C2H6OS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;>S=O:1|-CH3:2|Origin:1|0;0;C2H6OS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
-572.03;8.60533;ring -N<:1|two fused rings >C=:2|ring -CH<:8|ring =CH-:6|ring =N-:3|ring -O-:2|ring =C<:2|-OH:4|-NH2:1|-CH2-:2|-OPO3-:1|-OPO2-:1|dbl sgl ring =N<:1|-COO:1|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H24N6O15P2;No special notes for this compound.
-50.37;2.18719;aromatic ring =C<:3|aromatic ring =CH-:3|-CH2-:2|-OH:2|-NH3:1|Origin:1|1;0;C8H12NO2;No special notes for this compound.
-50.37;2.18719;aromatic ring =C<:3|aromatic ring =CH-:3|-CH2-:2|-OH:2|-NH3:1|Origin:1|1;0;C8H12NO2;No special notes for this compound.
-539.494;6.91981;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:3|ring -O-:1|ring =C<:1|-OH:3|-NH2:1|-CH2-:6|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:2|>C=O:2|-SH:1|amide:2|-NH-:2|Origin:1|heteroaromatic:2|-2;0;C21H33N7O13P2S;No special notes for this compound.
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;unlabeled atoms:25|ring -CH<:2|ring >C<:2|-CH2-:12|-CH3:2|-COO:8|ring =C<:4|Origin:1|CCCN:1|CCNC:1|CCCC:2|heteroaromatic:2|-7;0;C42H41N4O16;Formation energy not estimated due to the presence of 25 atoms that could not be assigned to any of the existing set of structural groups. 
-115.31;2.90195;ring -CH<:2|-CH2-:5|-CH3:1|ring >C=O:1|-COO:1|amide:2|ring -NH-:2|Origin:1|-1;0;C10H17N2O3;No special notes for this compound.
-681.24;6.14247;ring -CH<:8|ring -O-:2|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:3|-CH3:3|-OPO3-:1|-OPO2-:1|>C=O:1|amide:3|ring -N<:1|ring -NH-:1|-NH-:1|Origin:1|OCCC:1|-2;0;C18H27N3O15P2;No special notes for this compound.
-651.64;5.83381;ring -CH<:8|ring -O-:2|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:3|-CH3:2|-OPO3-:1|-OPO2-:1|-NH3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C16H26N3O14P2;No special notes for this compound.
-680.33;5.72588;ring -CH<:7|ring -O-:2|ring -CH2-:1|ring >C=O:3|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:3|-CH3:2|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C16H22N2O15P2;No special notes for this compound.
-680.33;5.72588;ring -CH<:7|ring -O-:2|ring -CH2-:1|ring >C=O:3|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:3|-CH3:2|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C16H22N2O15P2;No special notes for this compound.
-566.34;3.54052;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:1|-CH3:1|-OPO2-:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C10H13N2O11P2;No special notes for this compound.
-723.12;5.90303;ring -CH<:8|ring -O-:2|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:2|-OH:5|-CH3:1|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C16H24N2O16P2;No special notes for this compound.
-686.89;5.85869;ring -CH<:8|ring -O-:2|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:4|-CH3:2|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C16H24N2O15P2;No special notes for this compound.
-358.34;3.53211;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:1|-CH3:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C10H13N2O8P;No special notes for this compound.
-358.34;3.53211;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:1|-CH3:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C10H13N2O8P;No special notes for this compound.
-358.34;3.53211;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:1|-CH3:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C10H13N2O8P;No special notes for this compound.
-774.34;3.56566;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:1|-CH3:1|-OPO2-:2|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-3;0;C10H13N2O14P3;No special notes for this compound.
-565.93;3.60469;ring -CH<:3|ring >C=O:2|ring =CH-:2|ring -O-:1|ring -CH2-:1|-CH2-:1|-OH:1|-OPO2-:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C9H11N2O11P2;No special notes for this compound.
-357.93;3.59642;ring -CH<:3|ring >C=O:2|ring =CH-:2|ring -O-:1|ring -CH2-:1|-CH2-:1|-OH:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H11N2O8P;No special notes for this compound.
-357.93;3.59642;ring -CH<:3|ring >C=O:2|ring =CH-:2|ring -O-:1|ring -CH2-:1|-CH2-:1|-OH:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H11N2O8P;No special notes for this compound.
-357.93;3.59642;ring -CH<:3|ring >C=O:2|ring =CH-:2|ring -O-:1|ring -CH2-:1|-CH2-:1|-OH:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H11N2O8P;No special notes for this compound.
-145.43;3.60883;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:2|-CH2-:1|-OH:2|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|0;0;C9H12N2O5;No special notes for this compound.
-145.43;3.60883;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:2|-CH2-:1|-OH:2|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|0;0;C9H12N2O5;No special notes for this compound.
-145.43;3.60883;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:2|-CH2-:1|-OH:2|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|0;0;C9H12N2O5;No special notes for this compound.
-773.93;3.62938;ring -CH<:3|ring >C=O:2|ring =CH-:2|ring -O-:1|ring -CH2-:1|-CH2-:1|-OH:1|-OPO2-:2|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-3;0;C9H11N2O14P3;No special notes for this compound.
-357.27;0.96832;>C=O:1|>CH-:2|-CH2-:1|-OPO3:1|-CH3:1|-OH:2|Origin:1|-1;0;C5H9O7P;No special notes for this compound.
-144.72;2.36;ring -CH<:2|ring >C<:1|-OH:3|ring -O-:1|-CH3:1|ring -CH2-:1|Origin:1|0;0;C5H10O4;No special notes for this compound.
-355.62;0.931721;-OPO3:1|-CH2-:1|>CH-:2|-OH:2|-CH=O:1|Origin:1|-2;0;C4H7O7P;No special notes for this compound.
-1087.54;22.5174;-CH2-:23|=CH-:11|=C<:11|-CH3:20|-OPO2-:1|ring -CH<:30|ring -O-:6|-OPO3-:1|-OH:9|>C=O:6|-O-:5|-COO:2|amide:6|-NH-:6|Origin:1|-4;0;C103H162N6O37P2;No special notes for this compound.
-1553.02;31.3117;-CH2-:24|=CH-:11|=C<:11|-CH3:24|-OPO2-:1|ring -CH<:45|ring -O-:9|-OPO3-:1|-OH:13|>C=O:9|-O-:8|-COO:3|amide:9|-NH-:9|Origin:1|-5;0;C127H198N9O52P2;No special notes for this compound.
-5509.2;79.3294;ring -CH<:124|-O-CO-:4|-OPO3:4|ring -O-:26|-O-:25|>C=O:14|-CH2-:83|>CH-:11|ring >C<:3|ring -CH2-:3|-COO:7|-OH:57|-CH3:23|amide:14|-NH-:14|Origin:1|-11;0;C272H447N14O160P4;No special notes for this compound.
-5509.2;79.3294;ring -CH<:124|-O-CO-:4|-OPO3:4|ring -O-:26|-O-:25|>C=O:14|-CH2-:83|>CH-:11|ring >C<:3|ring -CH2-:3|-COO:7|-OH:57|-CH3:23|amide:14|-NH-:14|Origin:1|-11;0;C272H447N14O160P4;No special notes for this compound.
-2018.5;40.5243;-CH2-:25|=CH-:11|=C<:11|-CH3:28|-OPO2-:1|ring -CH<:60|ring -O-:12|-OPO3-:1|-OH:17|>C=O:12|-O-:11|-COO:4|amide:12|-NH-:12|Origin:1|-6;0;C151H234N12O67P2;No special notes for this compound.
-288.2;2.35771;ring =C<:1|>CH-:2|ring =CH-:2|ring -NH-:1|-OH:2|ring =N-:1|-CH2-:1|-OPO3:1|Origin:1|heteroaromatic:1|-1;0;C6H9N2O6P;No special notes for this compound.
-1646.19;17.3013;ring -CH<:16|-O-CO-:4|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:72|>CH-:6|ring >C<:2|ring -CH2-:2|-COO:2|-OH:9|-CH3:6|-OPO3-:1|-NH3:1|amide:2|-NH-:2|Origin:1|-4;0;C112H202N3O42P3;No special notes for this compound.
-1646.19;17.3013;ring -CH<:16|-O-CO-:4|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:72|>CH-:6|ring >C<:2|ring -CH2-:2|-COO:2|-OH:9|-CH3:6|-OPO3-:1|-NH3:1|amide:2|-NH-:2|Origin:1|-4;0;C112H202N3O42P3;No special notes for this compound.
NONE;NONE;aromatic ring =C<:9|>C=O:3|aromatic ring =CH-:9|-OH:6|unlabeled atoms:24|amide:3|-NH-:3|Origin:1|OCCC:3|0;0;C30H27N3O15;Formation energy not estimated due to the presence of 24 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;aromatic ring =C<:9|>C=O:3|aromatic ring =CH-:9|-OH:6|unlabeled atoms:24|amide:3|-NH-:3|Origin:1|OCCC:3|0;0;C30H27N3O15;Formation energy not estimated due to the presence of 24 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;aromatic ring =C<:9|>C=O:3|aromatic ring =CH-:9|-OH:6|unlabeled atoms:24|amide:3|-NH-:3|Origin:1|OCCC:3|0;0;C30H27N3O15;Formation energy not estimated due to the presence of 24 atoms that could not be assigned to any of the existing set of structural groups. 
-44.51;0.583532;-CH2-:2|-NH3:1|-OH:1|Origin:1|1;0;C2H8NO;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.
-44.51;0.583532;-CH2-:2|-NH3:1|-OH:1|Origin:1|1;0;C2H8NO;No special notes for this compound.
-125.783;1.50103;-SO3:1|-CH2-:1|-CH3:1|Origin:1|-1;0;C2H5O3S;No special notes for this compound.
-125.783;1.50103;-SO3:1|-CH2-:1|-CH3:1|Origin:1|-1;0;C2H5O3S;No special notes for this compound.
-125.783;1.50103;-SO3:1|-CH2-:1|-CH3:1|Origin:1|-1;0;C2H5O3S;No special notes for this compound.
-43.44;1;ethanol:1|0;0;C2H6O;No special notes for this compound.
-43.44;1;ethanol:1|0;0;C2H6O;No special notes for this compound.
-43.44;1;ethanol:1|0;0;C2H6O;No special notes for this compound.
-431.67;2.62301;ring >C<:1|ring -CH<:3|ring -O-:1|-CH2-:2|-OH:4|-OPO3:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-431.67;2.62301;ring -CH<:3|ring -O-:1|-CH2-:2|ring >C<:1|-OH:4|-OPO3:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-431.67;2.62301;ring -CH<:3|ring -O-:1|-CH2-:2|ring >C<:1|-OH:4|-OPO3:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-431.67;2.62301;ring -CH<:3|ring -O-:1|-CH2-:2|ring >C<:1|-OH:4|-OPO3:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-529.37;10.7647;ring -N<:2|two fused rings >C=:4|two fused rings >C=:2|-CH2-:3|ring =N-:5|aromatic ring =CH-:2|>CH-:3|ring >C=O:2|aromatic ring =C<:2|-OH:5|-CH3:2|-OPO3-:1|-OPO2-:1|ring -CH<:4|ring -O-:1|ring =CH-:2|ring =C<:1|-NH2:1|amide:1|ring -NH-:1|Origin:1|OCCN:1|OCNC:1|CCNC:1|heteroaromatic:2|-2;0;C27H31N9O15P2;No special notes for this compound.
-538.18;10.2139;ring -N<:2|two fused rings >C=:4|two fused rings >C=:2|-CH2-:3|aromatic ring =CH-:2|>CH-:3|ring -NH-:3|ring >C=O:2|aromatic ring =C<:2|-OH:5|-CH3:2|-OPO3-:1|-OPO2-:1|ring -CH<:4|ring -O-:1|ring =CH-:2|ring =N-:3|ring =C<:1|-NH2:1|amide:2|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C27H33N9O15P2;No special notes for this compound.
-31.2;1;formaldehyde:1|0;0;CH2O;No special notes for this compound.
-31.2;1;formaldehyde:1|0;0;CH2O;No special notes for this compound.
-31.2;1;formaldehyde:1|0;0;CH2O;No special notes for this compound.
-394.55;2.93942;-OPO3:1|ring -CH<:5|ring -O-:1|-OH:3|-CH3:1|Origin:1|-2;0;C6H11O8P;No special notes for this compound.
-182.05;2.99727;ring -CH<:5|-OH:4|ring -O-:1|-CH3:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-644.17;2.59596;ring >C<:1|ring -O-:1|ring -CH<:3|-CH2-:2|-OH:3|-OPO3:2|Origin:1|-2;0;C6H10O12P2;No special notes for this compound.
-18.85;1;Fe2:1|2;0;Fe;No special notes for this compound.
-18.85;1;Fe2:1|2;0;Fe;No special notes for this compound.
-18.85;1;Fe2:1|2;0;Fe;No special notes for this compound.
-1.1;1;Fe3:1|3;0;Fe;No special notes for this compound.
-1.1;1;Fe3:1|3;0;Fe;No special notes for this compound.
-1.1;1;Fe3:1|3;0;Fe;No special notes for this compound.
NONE;NONE;unlabeled atoms:1|T24RWORW:2|ring -O-:4|TRWCHRWW:2|ring -CH<:4|two fused rings >C<:2|-OH:8|ring -CH2-:4|Origin:1|0;0;C12H22FeO14;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. Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: T24RWORW:2|TRWCHRWW:2|
NONE;NONE;unlabeled atoms:1|T24RWORW:2|ring -O-:4|TRWCHRWW:2|ring -CH<:4|two fused rings >C<:2|-OH:8|ring -CH2-:4|Origin:1|0;0;C12H22FeO14;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. Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: T24RWORW:2|TRWCHRWW:2|
-199.01;2.62743;aromatic ring =C<:3|>C=O:1|aromatic ring =CH-:3|-OH:3|>CH-:1|-CH2-:1|-COO:1|amide:1|-NH-:1|Origin:1|OCCC:1|-1;0;C10H10NO6;No special notes for this compound.
-199.01;2.62743;aromatic ring =C<:3|>C=O:1|aromatic ring =CH-:3|-OH:3|>CH-:1|-CH2-:1|-COO:1|amide:1|-NH-:1|Origin:1|OCCC:1|-1;0;C10H10NO6;No special notes for this compound.
-199.01;2.62743;aromatic ring =C<:3|>C=O:1|aromatic ring =CH-:3|-OH:3|>CH-:1|-CH2-:1|-COO:1|amide:1|-NH-:1|Origin:1|OCCC:1|-1;0;C10H10NO6;No special notes for this compound.
-135.15;4.69082;-OH:2|-O-:4|>CH-:3|-NH-:3|-CH2-:3|-CH3:3|Origin:1|0;0;C9H23N3O6;No special notes for this compound.
-135.15;4.69082;-OH:2|-O-:4|>CH-:3|-NH-:3|-CH2-:3|-CH3:3|Origin:1|0;0;C9H23N3O6;No special notes for this compound.
-135.15;4.69082;-OH:2|-O-:4|>CH-:3|-NH-:3|-CH2-:3|-CH3:3|Origin:1|0;0;C9H23N3O6;No special notes for this compound.
-135.15;4.69082;-OH:2|-O-:4|>CH-:3|-NH-:3|-CH2-:3|-CH3:3|Origin:1|0;0;C9H23N3O6;No special notes for this compound.
-135.15;4.69082;-OH:2|-O-:4|>CH-:3|-NH-:3|-CH2-:3|-CH3:3|Origin:1|0;0;C9H23N3O6;No special notes for this compound.
-135.15;4.69082;-OH:2|-O-:4|>CH-:3|-NH-:3|-CH2-:3|-CH3:3|Origin:1|0;0;C9H23N3O6;No special notes for this compound.
NONE;NONE;unlabeled atoms:73|ring -O-:3|ring -CH<:3|-CH3:3|Origin:1|0;0;C27H45FeN9O12;Formation energy not estimated due to the presence of 73 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:73|ring -O-:3|ring -CH<:3|-CH3:3|Origin:1|0;0;C27H45FeN9O12;Formation energy not estimated due to the presence of 73 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:73|ring -O-:3|ring -CH<:3|-CH3:3|Origin:1|0;0;C27H45FeN9O12;Formation energy not estimated due to the presence of 73 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-OH:2|unlabeled atoms:79|-CH3:3|Origin:1|0;0;C27H47N9O12;Formation energy not estimated due to the presence of 79 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-OH:2|unlabeled atoms:79|-CH3:3|Origin:1|0;0;C27H47N9O12;Formation energy not estimated due to the presence of 79 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;-OH:2|unlabeled atoms:79|-CH3:3|Origin:1|0;0;C27H47N9O12;Formation energy not estimated due to the presence of 79 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:46|ring -O-:3|two fused rings >C=:3|aromatic ring =CH-:9|-OH:3|Origin:1|OCCC:3|0;0;C30H27FeN3O15;Formation energy not estimated due to the presence of 46 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:46|ring -O-:3|two fused rings >C=:3|aromatic ring =CH-:9|-OH:3|Origin:1|OCCC:3|0;0;C30H27FeN3O15;Formation energy not estimated due to the presence of 46 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:46|ring -O-:3|two fused rings >C=:3|aromatic ring =CH-:9|-OH:3|Origin:1|OCCC:3|0;0;C30H27FeN3O15;Formation energy not estimated due to the presence of 46 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:61|>C=O:1|-CH3:1|-CH2-:5|-NH2:1|Origin:1|0;0;C25H45FeN6O8;Formation energy not estimated due to the presence of 61 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:61|>C=O:1|-CH3:1|-CH2-:5|-NH2:1|Origin:1|0;0;C25H45FeN6O8;Formation energy not estimated due to the presence of 61 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:61|>C=O:1|-CH3:1|-CH2-:5|-NH2:1|Origin:1|0;0;C25H45FeN6O8;Formation energy not estimated due to the presence of 61 atoms that could not be assigned to any of the existing set of structural groups. 
-222.92;8.84782;-OH:3|>C=O:5|-CH2-:19|-CH3:1|-NH3:1|amide:5|-N<:3|-NH-:2|Origin:1|1;0;C25H49N6O8;No special notes for this compound.
-222.92;8.84782;-OH:3|>C=O:5|-CH2-:19|-CH3:1|-NH3:1|amide:5|-N<:3|-NH-:2|Origin:1|1;0;C25H49N6O8;No special notes for this compound.
-222.92;8.84782;-OH:3|>C=O:5|-CH2-:19|-CH3:1|-NH3:1|amide:5|-N<:3|-NH-:2|Origin:1|1;0;C25H49N6O8;No special notes for this compound.
-417.4;3.62455;ring -CH<:4|ring -O-:1|-OH:2|>C=O:1|-CH2-:2|-OPO3:1|-CH=O:1|amide:2|-NH-:2|Origin:1|-1;0;C8H13N2O9P;No special notes for this compound.
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;X:1|0;0;X;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: X:1|
NONE;NONE;>CH-:1|-O-CO-:1|-CH2-:3|-CH=O:1|-S-:1|-CH3:1|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|amide:1|-NH-:1|Origin:1|heteroaromatic:2|0;0;C16H21N6O5RS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-337.52;5.7801;ring -N<:1|two fused rings >C=:2|two fused rings >C=:2|-CH2-:2|aromatic ring =CH-:2|ring =N-:2|>CH-:3|aromatic ring =C<:2|ring >C=O:2|-OH:3|-CH3:2|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCN:1|OCNC:1|CCNC:1|-1;0;C17H19N4O9P;No special notes for this compound.
-346.33;6.12863;ring -N<:1|two fused rings >C=:2|two fused rings >C=:2|-CH2-:2|aromatic ring =CH-:2|>CH-:3|ring -NH-:3|aromatic ring =C<:2|ring >C=O:2|-OH:3|-CH3:2|-OPO3:1|amide:2|Origin:1|OCCC:1|-1;0;C17H21N4O9P;No special notes for this compound.
-83.9;1;formate:1|-1;0;CHO2;No special notes for this compound.
-83.9;1;formate:1|-1;0;CHO2;No special notes for this compound.
-83.9;1;formate:1|-1;0;CHO2;No special notes for this compound.
-380.7;4.62785;ring -CH<:4|ring -O-:1|-NH-:2|-OH:2|=C<:1|-CH2-:2|=NH:1|-OPO3:1|-CH=O:1|amide:1|Origin:1|-1;0;C8H14N3O8P;No special notes for this compound.
-372.85;4.03262;ring -N<:1|ring -CH<:4|ring =C<:2|ring =CH-:1|ring -O-:1|ring =N-:1|-OH:2|>C=O:1|-CH=O:1|-CH2-:1|-OPO3:1|amide:2|-NH-:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C10H13N4O9P;No special notes for this compound.
-383;3.0641;-CH2-:5|-OPO2-:1|=CH-:3|=C<:3|-OPO3:1|-CH3:4|Origin:1|-2;0;C15H25O7P2;No special notes for this compound.
-219.17;2.71119;ring >C<:1|ring -CH<:3|ring -O-:1|-CH2-:2|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-219.17;2.71119;ring >C<:1|ring -CH<:3|ring -O-:1|-CH2-:2|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-219.17;2.71119;ring >C<:1|ring -CH<:3|ring -O-:1|-CH2-:2|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-248.62;3.63917;-OH:4|-CH2-:5|ring -CH<:5|ring -O-:1|>CH-:1|-COO:1|-NH3:1|-NH2-:1|Origin:1|1;0;C12H25N2O7;No special notes for this compound.
-248.62;3.63917;-OH:4|-CH2-:5|ring -CH<:5|ring -O-:1|>CH-:1|-COO:1|-NH3:1|-NH2-:1|Origin:1|1;0;C12H25N2O7;No special notes for this compound.
-248.62;3.63917;-OH:4|-CH2-:5|ring -CH<:5|ring -O-:1|>CH-:1|-COO:1|-NH3:1|-NH2-:1|Origin:1|1;0;C12H25N2O7;No special notes for this compound.
-461.12;3.59168;-OPO3:1|-CH2-:5|ring -CH<:5|ring -O-:1|-OH:3|>CH-:1|-COO:1|-NH3:1|-NH2-:1|Origin:1|-1;0;C12H24N2O10P;No special notes for this compound.
-262.39;2.59534;ring >C<:1|ring -CH<:3|ring -O-:1|-CH2-:1|-OH:4|-COO:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-262.39;2.59534;ring >C<:1|ring -CH<:3|ring -O-:1|-CH2-:1|-OH:4|-COO:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-262.39;2.59534;ring >C<:1|ring -CH<:3|ring -O-:1|-CH2-:1|-OH:4|-COO:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-182.05;2.99727;ring -CH<:5|-OH:4|ring -O-:1|-CH3:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-182.05;2.99727;ring -CH<:5|-OH:4|ring -O-:1|-CH3:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-182.05;2.99727;ring -CH<:5|-OH:4|ring -O-:1|-CH3:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-143.7;1.43379;-COO:2|=CH-:2|Origin:1|OCCC:2|-2;0;C4H2O4;No special notes for this compound.
-143.7;1.43379;-COO:2|=CH-:2|Origin:1|OCCC:2|-2;0;C4H2O4;No special notes for this compound.
-143.7;1.43379;-COO:2|=CH-:2|Origin:1|OCCC:2|-2;0;C4H2O4;No special notes for this compound.
-430.78;3.01132;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:4|-CH2-:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-430.78;3.01132;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:4|-CH2-:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-430.78;3.01132;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:4|-CH2-:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-319.2;0.629828;-OPO3:1|-CH2-:1|>CH-:1|-CH=O:1|-OH:1|Origin:1|-2;0;C3H5O6P;No special notes for this compound.
-254.99;4.1153;-OPO3-:1|-CH2-:4|>CH-:1|-OH:2|>N<:1|-CH3:3|Origin:1|0;0;C8H20NO6P;No special notes for this compound.
-254.99;4.1153;-OPO3-:1|-CH2-:4|>CH-:1|-OH:2|>N<:1|-CH3:3|Origin:1|0;0;C8H20NO6P;No special notes for this compound.
-254.99;4.1153;-OPO3-:1|-CH2-:4|>CH-:1|-OH:2|>N<:1|-CH3:3|Origin:1|0;0;C8H20NO6P;No special notes for this compound.
-311.69;1.32743;-OPO3-:1|-CH2-:4|>CH-:1|-OH:2|-NH3:1|Origin:1|0;0;C5H14NO6P;No special notes for this compound.
-311.69;1.32743;-OPO3-:1|-CH2-:4|>CH-:1|-OH:2|-NH3:1|Origin:1|0;0;C5H14NO6P;No special notes for this compound.
-311.69;1.32743;-OPO3-:1|-CH2-:4|>CH-:1|-OH:2|-NH3:1|Origin:1|0;0;C5H14NO6P;No special notes for this compound.
-383.36;1.6283;-OPO3-:1|-CH2-:4|>CH-:2|-OH:4|Origin:1|-1;0;C6H14O8P;No special notes for this compound.
-383.36;1.6283;-OPO3-:1|-CH2-:4|>CH-:2|-OH:4|Origin:1|-1;0;C6H14O8P;No special notes for this compound.
-383.36;1.6283;-OPO3-:1|-CH2-:4|>CH-:2|-OH:4|Origin:1|-1;0;C6H14O8P;No special notes for this compound.
-487.14;3.28854;ring -CH<:6|-OPO3-:1|-OH:7|-CH2-:2|>CH-:1|Origin:1|-1;0;C9H18O11P;No special notes for this compound.
-487.14;3.28854;ring -CH<:6|-OPO3-:1|-OH:7|-CH2-:2|>CH-:1|Origin:1|-1;0;C9H18O11P;No special notes for this compound.
-487.14;3.28854;ring -CH<:6|-OPO3-:1|-OH:7|-CH2-:2|>CH-:1|Origin:1|-1;0;C9H18O11P;No special notes for this compound.
-391.33;1.36982;-OH:2|-CH2-:3|>CH-:2|-OPO3-:1|-COO:1|-NH3:1|Origin:1|-1;0;C6H13NO8P;No special notes for this compound.
-391.33;1.36982;-OH:2|-CH2-:3|>CH-:2|-OPO3-:1|-COO:1|-NH3:1|Origin:1|-1;0;C6H13NO8P;No special notes for this compound.
-391.33;1.36982;-OH:2|-CH2-:3|>CH-:2|-OPO3-:1|-COO:1|-NH3:1|Origin:1|-1;0;C6H13NO8P;No special notes for this compound.
-430.78;3.01132;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:4|Origin:1|-2;0;C6H11O9P;No special notes for this compound.
-430.78;3.01132;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:4|Origin:1|-2;0;C6H11O9P;No special notes for this compound.
-430.78;3.01132;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:4|Origin:1|-2;0;C6H11O9P;No special notes for this compound.
-3135.42;34.4671;ring -CH<:49|-O-CO-:4|-OPO3:4|ring -O-:11|-O-:10|>C=O:2|-CH2-:76|>CH-:10|ring >C<:3|ring -CH2-:3|-COO:3|-OH:31|-CH3:7|amide:2|-NH-:2|Origin:1|-7;0;C157H271N2O84P4;No special notes for this compound.
-430.78;3.01132;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:4|-CH2-:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-430.78;3.01132;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:4|-CH2-:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-430.78;3.01132;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:4|-CH2-:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-311.88;1.64663;>CH-:4|-OH:4|-COO:2|Origin:1|-2;0;C6H8O8;No special notes for this compound.
-311.88;1.64663;>CH-:4|-OH:4|-COO:2|Origin:1|-2;0;C6H8O8;No special notes for this compound.
-311.88;1.64663;>CH-:4|-OH:4|-COO:2|Origin:1|-2;0;C6H8O8;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-437.94;1.81941;>CH-:4|-OH:5|-CH2-:2|-OPO3:1|Origin:1|-1;0;C6H13O9P;No special notes for this compound.
-225.44;1.97678;>CH-:4|-OH:6|-CH2-:2|Origin:1|0;0;C6H14O6;No special notes for this compound.
-225.44;1.97678;>CH-:4|-OH:6|-CH2-:2|Origin:1|0;0;C6H14O6;No special notes for this compound.
-261.5;2.99756;ring -CH<:5|ring -O-:1|-COO:1|-OH:4|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-261.5;2.99756;ring -CH<:5|ring -O-:1|-COO:1|-OH:4|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-261.5;2.99756;ring -CH<:5|ring -O-:1|-COO:1|-OH:4|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-395.53;2.96263;ring -CH<:5|ring -O-:1|-OPO3:1|-NH3:1|-CH2-:1|-OH:3|Origin:1|0;0;C6H13NO8P;No special notes for this compound.
-395.53;2.96263;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:3|-NH3:1|Origin:1|-1;0;C6H13NO8P;No special notes for this compound.
-395.53;2.96263;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:3|-NH3:1|Origin:1|-1;0;C6H13NO8P;No special notes for this compound.
-395.53;2.96263;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:3|-NH3:1|Origin:1|-1;0;C6H13NO8P;No special notes for this compound.
-183.03;3.02003;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:4|-NH3:1|Origin:1|1;0;C6H14NO5;No special notes for this compound.
-183.03;3.02003;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:4|-NH3:1|Origin:1|1;0;C6H14NO5;No special notes for this compound.
-389.45;2.9236;ring -CH<:4|ring -O-:1|-CH2-:2|-OH:2|-OPO3:1|>C=O:1|-NH3:1|amide:1|-NH-:1|Origin:1|0;0;C7H14N2O8P;No special notes for this compound.
-627.59;14.5173;-CH2-:23|=CH-:11|=C<:11|-CH3:15|-OPO2-:1|ring -CH<:15|ring -O-:3|-OPO3-:1|-O-:2|>C=O:1|-OH:7|-O-CO-:1|amide:1|-NH-:1|Origin:1|-2;0;C77H125NO22P2;No special notes for this compound.
-27.79;3.95653;>N<:1|-CH2-:3|-CH3:3|-COO:1|Origin:1|0;0;C7H15NO2;No special notes for this compound.
-27.79;3.95653;>N<:1|-CH2-:3|-CH3:3|-COO:1|Origin:1|0;0;C7H15NO2;No special notes for this compound.
-27.79;3.95653;>N<:1|-CH2-:3|-CH3:3|-COO:1|Origin:1|0;0;C7H15NO2;No special notes for this compound.
-70.28;0.449359;-CH2-:1|-CH=O:1|-OH:1|Origin:1|0;0;C2H4O2;No special notes for this compound.
-516.3;5.48627;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|ring =N-:2|ring -O-:1|ring >C=O:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O11P2;No special notes for this compound.
-516.3;5.48627;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|ring =N-:2|ring -O-:1|ring >C=O:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O11P2;No special notes for this compound.
-516.3;5.48627;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|ring =N-:2|ring -O-:1|ring >C=O:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H12N5O11P2;No special notes for this compound.
-630.29;7.16375;ring -N<:1|two fused rings >C=:2|ring -CH<:8|ring =CH-:1|ring =N-:2|ring -O-:2|ring >C=O:2|ring =C<:1|-OH:4|-NH2:1|-CH2-:1|-OPO3-:1|-OPO2-:1|-CH3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C16H21N5O15P2;No special notes for this compound.
-636.85;7.35121;ring -N<:1|two fused rings >C=:2|ring -CH<:9|ring =CH-:1|ring =N-:2|ring -O-:2|ring >C=O:1|ring =C<:1|-OH:5|-NH2:1|-CH2-:1|-OPO3-:1|-OPO2-:1|-CH3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C16H23N5O15P2;No special notes for this compound.
-673.08;7.40161;ring -N<:1|two fused rings >C=:2|ring -CH<:9|ring =CH-:1|ring =N-:2|ring -O-:2|ring >C=O:1|ring =C<:1|-OH:6|-NH2:1|-CH2-:2|-OPO3-:1|-OPO2-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C16H23N5O16P2;No special notes for this compound.
-630.29;7.16375;ring -N<:1|two fused rings >C=:2|ring -CH<:8|ring =CH-:1|ring =N-:2|ring -O-:2|ring >C=O:2|ring =C<:1|-OH:4|-NH2:1|-CH2-:1|-OPO3-:1|-OPO2-:1|-CH3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C16H21N5O15P2;No special notes for this compound.
-1144.8;5.5397;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:1|ring -O-:1|ring =N-:2|-OH:1|ring >C=O:1|ring =C<:1|-CH2-:1|-OPO2-:3|-NH2:1|-OPO3:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-5;0;C10H11N5O20P5;No special notes for this compound.
-785.83;16.3409;-CH2-:24|=CH-:11|=C<:11|-CH3:15|-OPO2-:1|ring -CH<:19|ring -O-:4|-OPO3-:1|-O-:3|>C=O:1|-OH:10|-O-CO-:1|>CH-:1|amide:1|-NH-:1|Origin:1|-2;0;C83H135NO27P2;No special notes for this compound.
-191.47;1.70007;-CH2-:5|-COO:2|>CH-:1|-NH3:1|>C=O:1|amide:1|-NH-:1|Origin:1|-1;0;C9H15N2O5;No special notes for this compound.
-3293.9;37.2831;ring -CH<:54|-O-CO-:4|-OPO3:4|ring -O-:12|-O-:11|>C=O:2|-CH2-:77|>CH-:10|ring >C<:3|ring -CH2-:3|-COO:3|-OH:34|-CH3:7|amide:2|-NH-:2|Origin:1|-7;0;C163H281N2O89P4;No special notes for this compound.
-138.77;1.68818;-CH2-:5|-CH=O:1|>CH-:1|-COO:1|-NH3:1|>C=O:1|amide:1|-NH-:1|Origin:1|0;0;C9H16N2O4;No special notes for this compound.
-3452.38;40.1305;ring -CH<:59|-O-CO-:4|-OPO3:4|ring -O-:13|-O-:12|>C=O:2|-CH2-:78|>CH-:10|ring >C<:3|ring -CH2-:3|-COO:3|-OH:37|-CH3:7|amide:2|-NH-:2|Origin:1|-7;0;C169H291N2O94P4;No special notes for this compound.
-113;1.88217;-CH2-:6|-NH3:2|>CH-:1|-COO:1|>C=O:1|amide:1|-NH-:1|Origin:1|1;0;C9H20N3O3;No special notes for this compound.
-2976.94;31.6909;ring -CH<:44|-O-CO-:4|-OPO3:4|ring -O-:10|-O-:9|>C=O:2|-CH2-:75|>CH-:10|ring >C<:3|ring -CH2-:3|-COO:3|-OH:28|-CH3:7|amide:2|-NH-:2|Origin:1|-7;0;C151H261N2O79P4;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-311.88;1.64663;>CH-:4|-OH:4|-COO:2|Origin:1|-2;0;C6H8O8;No special notes for this compound.
-311.88;1.64663;>CH-:4|-OH:4|-COO:2|Origin:1|-2;0;C6H8O8;No special notes for this compound.
-311.88;1.64663;>CH-:4|-OH:4|-COO:2|Origin:1|-2;0;C6H8O8;No special notes for this compound.
-474;2.93972;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:3|-COO:1|Origin:1|-2;0;C6H8O10P;No special notes for this compound.
-474;2.93972;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:3|-COO:1|Origin:1|-2;0;C6H8O10P;No special notes for this compound.
-261.5;2.99756;ring -CH<:5|ring -O-:1|-COO:1|-OH:4|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-261.5;2.99756;ring -CH<:5|ring -O-:1|-COO:1|-OH:4|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-261.5;2.99756;ring -CH<:5|ring -O-:1|-COO:1|-OH:4|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-121.69;1.21334;>CH-:1|-CH2-:2|-COO:1|-NH3:1|>C=O:1|amide:1|-NH2:1|Origin:1|0;0;C5H10N2O3;No special notes for this compound.
-121.69;1.21334;>CH-:1|-CH2-:2|-COO:1|-NH3:1|>C=O:1|amide:1|-NH2:1|Origin:1|0;0;C5H10N2O3;No special notes for this compound.
-121.69;1.21334;>CH-:1|-CH2-:2|-COO:1|-NH3:1|>C=O:1|amide:1|-NH2:1|Origin:1|0;0;C5H10N2O3;No special notes for this compound.
NONE;NONE;-O-CO-:1|>CH-:1|-CH2-:3|-NH3:1|>C=O:1|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:2|amide:1|Origin:1|heteroaromatic:2|1;0;C15H21N7O5R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-111.43;0.726298;>CH-:1|-CH2-:2|-CH=O:1|-NH3:1|-COO:1|Origin:1|0;0;C5H9NO3;No special notes for this compound.
-379.03;0.805239;-CO-OPO3-:1|-CH2-:2|>CH-:1|-COO:1|-NH3:1|Origin:1|-1;0;C5H9NO7P;No special notes for this compound.
-111.43;0.726298;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-CH=O:1|Origin:1|0;0;C5H9NO3;No special notes for this compound.
-164.13;0.75351;>CH-:1|-CH2-:2|-COO:2|-NH3:1|Origin:1|-1;0;C5H8NO4;No special notes for this compound.
-164.13;0.75351;>CH-:1|-CH2-:2|-COO:2|-NH3:1|Origin:1|-1;0;C5H8NO4;No special notes for this compound.
-164.13;0.75351;>CH-:1|-CH2-:2|-COO:2|-NH3:1|Origin:1|-1;0;C5H8NO4;No special notes for this compound.
-164.13;0.75351;>CH-:1|-CH2-:2|-COO:2|-NH3:1|Origin:1|-1;0;C5H8NO4;No special notes for this compound.
-190.374;2.07262;>CH-:2|-COO:2|-CH2-:3|>C=O:1|-SH:1|-NH3:1|amide:1|-NH-:1|Origin:1|-1;0;C8H13N2O5S;No special notes for this compound.
NONE;NONE;>CH-:1|-O-CO-:1|-CH2-:3|-NH3:1|-COO:1|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C15H19N6O6R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-111.04;0.539281;-COO:1|-CH=O:1|Origin:1|OCCO:1|-1;0;C2HO3;No special notes for this compound.
-87.73;0.483511;-COO:1|-CH2-:1|-NH3:1|Origin:1|0;0;C2H5NO2;No special notes for this compound.
-87.73;0.483511;-COO:1|-CH2-:1|-NH3:1|Origin:1|0;0;C2H5NO2;No special notes for this compound.
-87.73;0.483511;-COO:1|-CH2-:1|-NH3:1|Origin:1|0;0;C2H5NO2;No special notes for this compound.
-106.7;0.697188;>CH-:1|-CH2-:1|-CH=O:1|-OH:2|Origin:1|0;0;C3H6O3;No special notes for this compound.
-106.7;0.697188;>CH-:1|-CH2-:1|-CH=O:1|-OH:2|Origin:1|0;0;C3H6O3;No special notes for this compound.
-106.7;0.697188;>CH-:1|-CH2-:1|-CH=O:1|-OH:2|Origin:1|0;0;C3H6O3;No special notes for this compound.
-31.03;3.92523;>N<:1|-CH2-:1|-CH3:3|-COO:1|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-31.03;3.92523;>N<:1|-CH2-:1|-CH3:3|-COO:1|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-31.03;3.92523;>N<:1|-CH2-:1|-CH3:3|-COO:1|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-328.68;0.756384;-OPO3:1|>CH-:1|-CH2-:2|-OH:2|Origin:1|-2;0;C3H7O6P;No special notes for this compound.
-328.68;0.756384;-OPO3:1|>CH-:1|-CH2-:2|-OH:2|Origin:1|-2;0;C3H7O6P;No special notes for this compound.
-328.68;0.756384;-OPO3:1|-CH2-:2|>CH-:1|-OH:2|Origin:1|-2;0;C3H7O6P;No special notes for this compound.
-328.68;0.756384;-OPO3:1|-CH2-:2|>CH-:1|-OH:2|Origin:1|-2;0;C3H7O6P;No special notes for this compound.
-328.68;0.756384;-OPO3:1|-CH2-:2|>CH-:1|-OH:2|Origin:1|-2;0;C3H7O6P;No special notes for this compound.
-159.4;0.654042;>CH-:1|-COO:1|-CH2-:1|-OH:2|Origin:1|-1;0;C3H5O4;No special notes for this compound.
-159.4;0.654042;>CH-:1|-COO:1|-CH2-:1|-OH:2|Origin:1|-1;0;C3H5O4;No special notes for this compound.
-159.4;0.654042;>CH-:1|-COO:1|-CH2-:1|-OH:2|Origin:1|-1;0;C3H5O4;No special notes for this compound.
-116.18;0.887983;>CH-:1|-CH2-:2|-OH:3|Origin:1|0;0;C3H8O3;No special notes for this compound.
-116.18;0.887983;>CH-:1|-CH2-:2|-OH:3|Origin:1|0;0;C3H8O3;No special notes for this compound.
-116.18;0.887983;>CH-:1|-CH2-:2|-OH:3|Origin:1|0;0;C3H8O3;No special notes for this compound.
-122.98;0.378977;-COO:1|-CH2-:1|-OH:1|Origin:1|-1;0;C2H3O3;No special notes for this compound.
-122.98;0.378977;-COO:1|-CH2-:1|-OH:1|Origin:1|-1;0;C2H3O3;No special notes for this compound.
-122.98;0.378977;-COO:1|-CH2-:1|-OH:1|Origin:1|-1;0;C2H3O3;No special notes for this compound.
-693.72;12.0687;ring -CH<:20|ring -O-:4|-CH2-:4|-OH:14|-O-:3|Origin:1|0;0;C24H42O21;No special notes for this compound.
NONE;NONE;-CH2-:2|-O-CO-:1|-NH2:2|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|Origin:1|heteroaromatic:2|0;0;C12H15N6O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-679.7;3.07653;-OPO3:2|ring -CH<:5|ring -O-:1|>CH-:1|-OH:4|-CH2-:1|Origin:1|-4;0;C7H12O13P2;No special notes for this compound.
-467.2;3.11981;ring -CH<:5|ring -O-:1|>CH-:1|-OH:5|-CH2-:1|-OPO3:1|Origin:1|-1;0;C7H13O10P;No special notes for this compound.
-467.2;3.11981;ring -CH<:5|ring -O-:1|>CH-:1|-OH:5|-CH2-:1|-OPO3:1|Origin:1|-1;0;C7H13O10P;No special notes for this compound.
-308.3;5.48084;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:4|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|-NH2:1|-OH:2|-CH2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8P;No special notes for this compound.
-308.3;5.48084;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:4|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|-NH2:1|-OH:2|-CH2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8P;No special notes for this compound.
-308.3;5.48084;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:4|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|-NH2:1|-OH:2|-CH2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H12N5O8P;No special notes for this compound.
-966.6;11.0026;ring -N<:2|two fused rings >C=:4|ring -CH<:8|ring =CH-:2|ring =N-:4|ring -O-:2|ring >C=O:2|ring =C<:2|-OH:4|-NH2:2|-CH2-:2|-OPO3-:1|-OPO2-:3|amide:2|ring -NH-:2|Origin:1|OCCC:2|CCNC:2|heteroaromatic:2|-4;0;C20H24N10O21P4;No special notes for this compound.
-411.09;2.07043;-OPO2-:1|-CH2-:3|-OPO3:1|=CH-:2|=C<:2|-CH3:3|Origin:1|-2;0;C10H17O7P2;No special notes for this compound.
NONE;NONE;ring -CH<:2|>C=O:1|ring -CH2-:2|ring >C=O:1|RW:2|ring -S-:2|amide:1|ring -NH-:1|Origin:1|0;0;C6H7NO2R2S2;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:2|
NONE;NONE;>CH-:2|>C=O:2|-CH2-:2|RW:2|-SH:2|amide:1|-NH-:1|Origin:1|0;0;C6H9NO2R2S2;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:2|
-95.8;5.50055;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:4|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|-NH2:1|-OH:3|-CH2-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O5;No special notes for this compound.
-95.8;5.50055;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:4|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|-NH2:1|-OH:3|-CH2-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O5;No special notes for this compound.
-95.8;5.50055;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:4|ring =CH-:1|ring >C=O:1|ring =C<:1|ring -O-:1|-NH2:1|-OH:3|-CH2-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H13N5O5;No special notes for this compound.
-434.73;6.11829;>CH-:4|>C=O:4|-CH2-:8|-S-S-:1|-COO:4|-NH3:2|amide:4|-NH-:4|Origin:1|-2;0;C20H30N6O12S2;No special notes for this compound.
-434.73;6.11829;>CH-:4|>C=O:4|-CH2-:8|-S-S-:1|-COO:4|-NH3:2|amide:4|-NH-:4|Origin:1|-2;0;C20H30N6O12S2;No special notes for this compound.
-434.73;6.11829;>CH-:4|>C=O:4|-CH2-:8|-S-S-:1|-COO:4|-NH3:2|amide:4|-NH-:4|Origin:1|-2;0;C20H30N6O12S2;No special notes for this compound.
-220.954;3.0881;>CH-:2|>C=O:2|-CH2-:4|-SH:1|-COO:2|-NH3:1|amide:2|-NH-:2|Origin:1|-1;0;C10H16N3O6S;No special notes for this compound.
-220.954;3.0881;>CH-:2|>C=O:2|-CH2-:4|-SH:1|-COO:2|-NH3:1|amide:2|-NH-:2|Origin:1|-1;0;C10H16N3O6S;No special notes for this compound.
-220.954;3.0881;>CH-:2|>C=O:2|-CH2-:4|-SH:1|-COO:2|-NH3:1|amide:2|-NH-:2|Origin:1|-1;0;C10H16N3O6S;No special notes for this compound.
-724.3;5.50253;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|ring =N-:2|ring -O-:1|ring >C=O:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO2-:2|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O14P3;No special notes for this compound.
-724.3;5.50253;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|ring =N-:2|ring -O-:1|ring >C=O:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO2-:2|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O14P3;No special notes for this compound.
-724.3;5.50253;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|ring =N-:2|ring -O-:1|ring >C=O:1|ring =C<:1|-OH:2|-NH2:1|-CH2-:1|-OPO2-:2|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H12N5O14P3;No special notes for this compound.
-159.014;4.97009;>CH-:2|>C=O:3|-CH2-:11|-SH:1|-COO:1|-NH3:2|-NH2-:1|amide:3|-NH-:3|Origin:1|2;0;C17H36N6O5S;No special notes for this compound.
28.4;5.0286;two fused rings >C=:2|ring =N-:2|ring >C=O:1|ring =C<:1|ring =CH-:1|-NH2:1|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H5N5O;No special notes for this compound.
28.4;5.0286;two fused rings >C=:2|ring =N-:2|ring >C=O:1|ring =C<:1|ring =CH-:1|-NH2:1|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H5N5O;No special notes for this compound.
28.4;5.0286;two fused rings >C=:2|ring =N-:2|ring >C=O:1|ring =C<:1|ring =CH-:1|-NH2:1|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H5N5O;No special notes for this compound.
4.2065;1;H2:1|0;0;H2;No special notes for this compound.
4.2065;1;H2:1|0;0;H2;No special notes for this compound.
4.2065;1;H2:1|0;0;H2;No special notes for this compound.
-475.41;1.11814;-OPO3:1|-CH2-:2|=C<:1|-CH3:1|=CH-:1|-OPO2-:1|-OH:1|Origin:1|-3;0;C5H9O8P2;No special notes for this compound.
-32.05;1;H2O2:1|0;0;H2O2;No special notes for this compound.
-32.05;1;H2O2:1|0;0;H2O2;No special notes for this compound.
-32.05;1;H2O2:1|0;0;H2O2;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.
-56.687;1;H2O:1|0;0;H2O;No special notes for this compound.
-6.66;1;H2S:1|0;0;H2S;No special notes for this compound.
-6.66;1;H2S:1|0;0;H2S;No special notes for this compound.
-6.66;1;H2S:1|0;0;H2S;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-9.53;0;H:1|1;0;H;No special notes for this compound.
-3662.05;43.9613;ring -CH<:64|-O-CO-:5|-OPO3:4|ring -O-:14|-O-:13|>C=O:2|-CH2-:93|>CH-:11|ring >C<:3|ring -CH2-:3|-COO:3|-OH:40|-CH3:8|amide:2|-NH-:2|Origin:1|-7;0;C192H333N2O101P4;No special notes for this compound.
-1465.45;19.0569;ring -CH<:16|-O-CO-:5|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:84|>CH-:6|ring >C<:2|ring -CH2-:2|-COO:2|-OH:9|-CH3:7|amide:2|-NH-:2|Origin:1|-4;0;C126H226N2O40P2;No special notes for this compound.
-140.26;1;HCO3:1|-1;0;CHO3;No special notes for this compound.
-81.774;1.42755;>CH-:1|-CH2-:2|-COO:1|-NH3:1|-SH:1|Origin:1|0;0;C4H9NO2S;No special notes for this compound.
-64.07;2.47801;-CH2-:14|-COO:1|-CH3:1|Origin:1|-1;0;C16H31O2;No special notes for this compound.
-64.07;2.47801;-CH2-:14|-COO:1|-CH3:1|Origin:1|-1;0;C16H31O2;No special notes for this compound.
-64.07;2.47801;-CH2-:14|-COO:1|-CH3:1|Origin:1|-1;0;C16H31O2;No special notes for this compound.
-41.71;2.33968;-CH2-:12|=CH-:2|-COO:1|-CH3:1|Origin:1|-1;0;C16H29O2;No special notes for this compound.
-41.71;2.33968;-CH2-:12|=CH-:2|-COO:1|-CH3:1|Origin:1|-1;0;C16H29O2;No special notes for this compound.
-41.71;2.33968;-CH2-:12|=CH-:2|-COO:1|-CH3:1|Origin:1|-1;0;C16H29O2;No special notes for this compound.
-740.79;7.73212;-CH2-:18|=CH-:2|>C=O:3|-CH3:3|ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H60N7O17P3S;No special notes for this compound.
-742.34;7.74701;-CH2-:18|ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|=CH-:2|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C37H60N7O17P3S;No special notes for this compound.
NONE;NONE;-CH2-:17|=CH-:2|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C27H49N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;unlabeled atoms:21|ring =C<:8|>CH-:1|-CH3:8|-CH2-:10|=CH-:4|=CH2:1|-COO:2|-OH:1|=C<:3|Origin:1|CCCN:4|CCNC:2|CCCC:7|heteroaromatic:1|0;0;C49H58FeN4O5;Formation energy not estimated due to the presence of 21 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;>C=O:3|-CH2-:9|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C17H31N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;Hg:1|2;0;Hg;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Hg:1|
NONE;NONE;Hg:1|2;0;Hg;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Hg:1|
NONE;NONE;Hg:1|2;0;Hg;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Hg:1|
-1840.48;21.6931;ring -CH<:26|-O-CO-:4|-OPO3:2|ring -O-:6|-O-:5|>C=O:2|-CH2-:72|>CH-:8|ring >C<:2|ring -CH2-:2|-COO:2|-OH:18|-CH3:6|amide:2|-NH-:2|Origin:1|-4;0;C124H220N2O51P2;No special notes for this compound.
-45.63;2.264;ring =C<:1|-CH2-:1|ring =CH-:2|ring =N-:1|>CH-:1|ring -NH-:1|-COO:1|-NH3:1|Origin:1|heteroaromatic:1|0;0;C6H9N3O2;No special notes for this compound.
-45.63;2.264;ring =C<:1|-CH2-:1|ring =CH-:2|ring =N-:1|>CH-:1|ring -NH-:1|-COO:1|-NH3:1|Origin:1|heteroaromatic:1|0;0;C6H9N3O2;No special notes for this compound.
-45.63;2.264;ring =C<:1|-CH2-:1|ring =CH-:2|ring =N-:1|>CH-:1|ring -NH-:1|-COO:1|-NH3:1|Origin:1|heteroaromatic:1|0;0;C6H9N3O2;No special notes for this compound.
-214.91;2.29566;-OPO3:1|-CH2-:2|>CH-:1|-NH3:1|ring =C<:1|ring =CH-:2|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|-1;0;C6H11N3O4P;No special notes for this compound.
-2.41;2.28745;ring =C<:1|-CH2-:2|ring =CH-:2|ring -NH-:1|>CH-:1|ring =N-:1|-NH3:1|-OH:1|Origin:1|heteroaromatic:1|1;0;C6H12N3O;No special notes for this compound.
NONE;NONE;>CH-:1|-O-CO-:1|-CH2-:2|-NH2:2|ring =C<:2|ring =CH-:4|ring -NH-:1|ring =N-:4|ring -CH<:4|-OH:1|ring -O-:1|RW:1|two fused rings >C=:2|ring -N<:1|Origin:1|heteroaromatic:3|0;0;C16H19N8O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-186.68;2.20605;>C=O:1|=CH-:3|-CH2-:2|-COO:2|=C<:1|-OH:1|Origin:1|OCCC:2|CCCC:1|-2;0;C9H8O6;No special notes for this compound.
-167.42;3.35503;>C=O:1|=CH-:5|-COO:2|=C<:1|-OH:1|Origin:1|OCCC:4|CCCC:1|-2;0;C9H6O6;No special notes for this compound.
-1645.58;19.2613;ring -CH<:21|-O-CO-:4|-OPO3:2|ring -O-:5|-O-:4|>C=O:2|-CH2-:71|>CH-:7|ring >C<:2|ring -CH2-:2|-COO:2|-OH:14|-CH3:6|amide:2|-NH-:2|Origin:1|-4;0;C117H208N2O45P2;No special notes for this compound.
-479.5;12.4444;ring =C<:15|-CH2-:16|ring -NH-:4|-COO:8|ring =CH-:1|-OH:1|Origin:1|heteroaromatic:4|-8;0;C40H38N4O17;No special notes for this compound.
-78.12;3.11505;ring -CH2-:1|ring -O-:1|ring =C<:2|-Oneg:1|-CH3:1|ring >C=O:1|Origin:1|OCCC:1|-1;0;C5H5O3;No special notes for this compound.
-251.32;3.23261;>CH-:2|>C=O:2|-CH2-:5|-S-:1|-COO:2|-OH:1|-NH3:1|amide:2|-NH-:2|Origin:1|-1;0;C11H18N3O7S;No special notes for this compound.
-122.53;0.695291;>CH-:1|-CH2-:2|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
-122.53;0.695291;>CH-:1|-CH2-:2|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
-122.53;0.695291;>CH-:1|-CH2-:2|-COO:1|-NH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
-2247.88;24.2365;ring -CH<:31|-O-CO-:4|-OPO3:3|ring -O-:7|-O-:6|>C=O:2|-CH2-:73|>CH-:9|ring >C<:2|ring -CH2-:2|-COO:2|-OH:21|-CH3:6|amide:2|-NH-:2|Origin:1|-5;0;C131H231N2O60P3;No special notes for this compound.
-148.92;0.638106;>C=O:1|-COO:1|-CH2-:1|-OH:1|Origin:1|OCCO:1|-1;0;C3H3O4;No special notes for this compound.
-49.38;1.76409;aromatic ring =C<:2|aromatic ring =CH-:4|-OH:2|Origin:1|0;0;C6H6O2;No special notes for this compound.
-758.54;7.21103;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:8|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|=CH-:2|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C27H40N7O17P3S;No special notes for this compound.
-80.27;0.768228;-CH2-:4|-COO:1|-CH3:1|Origin:1|-1;0;C6H11O2;No special notes for this compound.
-80.27;0.768228;-CH2-:4|-COO:1|-CH3:1|Origin:1|-1;0;C6H11O2;No special notes for this compound.
-80.27;0.768228;-CH2-:4|-COO:1|-CH3:1|Origin:1|-1;0;C6H11O2;No special notes for this compound.
23.12;5.03533;two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring =CH-:2|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H4N4O;No special notes for this compound.
23.12;5.03533;two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring =CH-:2|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H4N4O;No special notes for this compound.
23.12;5.03533;two fused rings >C=:2|ring >C=O:1|ring =N-:2|ring =CH-:2|ring -NH-:2|amide:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C5H4N4O;No special notes for this compound.
-779.35;7.20705;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:10|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C27H42N7O17P3S;No special notes for this compound.
-173.6;3.38311;=C<:1|-CH2-:1|-COO:2|=NH:1|Origin:1|OCCN:1|-2;0;C4H3NO4;No special notes for this compound.
-169.49;2.81459;ring -CH<:2|-O-:1|ring =CH-:3|ring =C<:1|-OH:1|=C<:1|-COO:2|=CH2:1|Origin:1|OCCC:2|CCCC:1|-2;0;C10H8O6;No special notes for this compound.
-279.02;0.955217;>CH-:2|-CH2-:1|-COO:3|-OH:1|Origin:1|-3;0;C6H5O7;No special notes for this compound.
-2818.46;28.9658;ring -CH<:39|-O-CO-:4|-OPO3:4|ring -O-:9|-O-:8|>C=O:2|-CH2-:74|>CH-:10|ring >C<:3|ring -CH2-:3|-COO:3|-OH:25|-CH3:7|amide:2|-NH-:2|Origin:1|-7;0;C145H251N2O74P4;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-521.58;5.49244;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:2|ring -O-:1|ring >C=O:1|-OH:2|-CH2-:1|-OPO2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C10H11N4O11P2;No special notes for this compound.
-84.87;0.893545;>CH-:2|-COO:1|-NH3:1|-CH2-:1|-CH3:2|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-84.87;0.893545;>CH-:2|-COO:1|-NH3:1|-CH2-:1|-CH3:2|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-84.87;0.893545;>CH-:2|-COO:1|-NH3:1|-CH2-:1|-CH3:2|Origin:1|0;0;C6H13NO2;No special notes for this compound.
NONE;NONE;-O-CO-:1|>CH-:2|-NH3:1|-CH2-:2|-CH3:2|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|1;0;C16H24N6O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-242.14;2.26988;-OPO3:1|-CH2-:2|>C=O:1|ring =C<:1|ring =CH-:2|ring -NH-:1|ring =N-:1|Origin:1|heteroaromatic:1|-2;0;C6H7N2O5P;No special notes for this compound.
-313.58;5.48702;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:2|ring -O-:1|ring >C=O:1|-OH:2|-CH2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N4O8P;No special notes for this compound.
-313.58;5.48702;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:2|ring -O-:1|ring >C=O:1|-OH:2|-CH2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N4O8P;No special notes for this compound.
-313.58;5.48702;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:2|ring -O-:1|ring >C=O:1|-OH:2|-CH2-:1|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-1;0;C10H11N4O8P;No special notes for this compound.
54.41;3.18607;two fused rings >C=:2|ring =CH-:2|aromatic ring =CH-:4|ring -NH-:1|Origin:1|heteroaromatic:1|0;0;C8H7N;No special notes for this compound.
54.41;3.18607;two fused rings >C=:2|ring =CH-:2|aromatic ring =CH-:4|ring -NH-:1|Origin:1|heteroaromatic:1|0;0;C8H7N;No special notes for this compound.
54.41;3.18607;two fused rings >C=:2|ring =CH-:2|aromatic ring =CH-:4|ring -NH-:1|Origin:1|heteroaromatic:1|0;0;C8H7N;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.
-219.96;3.00077;ring -CH<:6|-OH:6|Origin:1|0;0;C6H12O6;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.
-101.08;5.50671;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:2|ring -O-:1|ring >C=O:1|-OH:3|-CH2-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O5;No special notes for this compound.
-101.08;5.50671;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:2|ring -O-:1|ring >C=O:1|-OH:3|-CH2-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O5;No special notes for this compound.
-101.08;5.50671;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:2|ring -O-:1|ring >C=O:1|-OH:3|-CH2-:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|0;0;C10H12N4O5;No special notes for this compound.
-439.84;1.15838;-OPO2-:1|-OPO3:1|-CH2-:2|=C<:1|-CH3:1|=CH2:1|Origin:1|-2;0;C5H9O7P2;No special notes for this compound.
-162.012;1.53675;-CH2-:2|-SO3:1|-OH:1|Origin:1|-1;0;C2H5O4S;No special notes for this compound.
-162.012;1.53675;-CH2-:2|-SO3:1|-OH:1|Origin:1|-1;0;C2H5O4S;No special notes for this compound.
-162.012;1.53675;-CH2-:2|-SO3:1|-OH:1|Origin:1|-1;0;C2H5O4S;No special notes for this compound.
-729.58;5.50868;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:2|ring =N-:2|ring -O-:1|ring >C=O:1|-OH:2|-CH2-:1|-OPO2-:2|-OPO3:1|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-3;0;C10H11N4O14P3;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;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;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|
-1432.67;15.4701;ring -CH<:16|-O-CO-:3|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:58|>CH-:6|ring >C<:2|-OH:11|ring -CH2-:2|-COO:2|-CH3:5|amide:2|-NH-:2|Origin:1|-4;0;C96H170N2O38P2;No special notes for this compound.
-1411.42;14.2867;ring -CH<:16|-O-CO-:2|-OPO3:2|ring -O-:4|-CH2-:48|-O-:3|>C=O:2|>CH-:6|ring >C<:2|-OH:12|ring -CH2-:2|-COO:2|-CH3:4|amide:2|-NH-:2|Origin:1|-4;0;C84H148N2O37P2;No special notes for this compound.
-1411.42;14.2867;ring -CH<:16|-O-CO-:2|-OPO3:2|ring -O-:4|-CH2-:48|-O-:3|>C=O:2|>CH-:6|ring >C<:2|-OH:12|ring -CH2-:2|-COO:2|-CH3:4|amide:2|-NH-:2|Origin:1|-4;0;C84H148N2O37P2;No special notes for this compound.
-1411.42;14.2867;ring -CH<:16|-O-CO-:2|-OPO3:2|ring -O-:4|-CH2-:48|-O-:3|>C=O:2|>CH-:6|ring >C<:2|-OH:12|ring -CH2-:2|-COO:2|-CH3:4|amide:2|-NH-:2|Origin:1|-4;0;C84H148N2O37P2;No special notes for this compound.
-1403.83;15.7333;ring -CH<:16|-O-CO-:3|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:60|>CH-:6|ring >C<:2|-OH:11|ring -CH2-:2|-COO:2|-CH3:5|=CH-:2|amide:2|-NH-:2|Origin:1|-4;0;C100H176N2O38P2;No special notes for this compound.
-508.13;2.67855;ring -CH<:3|ring -O-:1|>CH-:1|ring >C<:1|-OH:4|-CH2-:1|ring -CH2-:1|-COO:1|-OPO3:1|Origin:1|-2;0;C8H12O11P;No special notes for this compound.
-292.98;1.87669;>CH-:4|-OH:5|-CH2-:2|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C8H13O8;No special notes for this compound.
-1175.59;12.2803;ring -CH<:13|-O-CO-:2|-OPO3:2|ring -O-:3|-O-:2|>C=O:2|-CH2-:47|>CH-:5|ring >C<:1|-OH:9|ring -CH2-:1|-COO:1|-CH3:4|amide:2|-NH-:2|Origin:1|-3;0;C76H137N2O30P2;No special notes for this compound.
-2696.21;26.4362;ring -CH<:34|-O-CO-:4|-OPO3:4|ring -O-:8|-O-:7|>C=O:2|-CH2-:74|>CH-:10|ring >C<:3|ring -CH2-:3|-COO:3|-OH:23|-CH3:6|amide:2|-NH-:2|Origin:1|-7;0;C139H241N2O70P4;No special notes for this compound.
-123.17;0.503933;>CH-:1|-COO:1|-CH3:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-123.17;0.503933;>CH-:1|-COO:1|-CH3:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-123.17;0.503933;>CH-:1|-COO:1|-CH3:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-123.17;0.503933;>CH-:1|-COO:1|-CH3:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-123.17;0.503933;>CH-:1|-COO:1|-CH3:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-123.17;0.503933;>CH-:1|-COO:1|-CH3:1|-OH:1|Origin:1|-1;0;C3H5O3;No special notes for this compound.
-70.47;0.558792;>CH-:1|-CH=O:1|-CH3:1|-OH:1|Origin:1|0;0;C3H6O2;No special notes for this compound.
-70.47;0.558792;>CH-:1|-CH=O:1|-CH3:1|-OH:1|Origin:1|0;0;C3H6O2;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|-O-:1|ring -O-:2|-CH2-:2|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|-O-:1|ring -O-:2|-CH2-:2|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|-O-:1|ring -O-:2|-CH2-:2|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-84.87;0.893545;>CH-:2|-CH2-:1|-COO:1|-NH3:1|-CH3:2|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-84.87;0.893545;>CH-:2|-CH2-:1|-COO:1|-NH3:1|-CH3:2|Origin:1|0;0;C6H13NO2;No special notes for this compound.
-84.87;0.893545;>CH-:2|-CH2-:1|-COO:1|-NH3:1|-CH3:2|Origin:1|0;0;C6H13NO2;No special notes for this compound.
NONE;NONE;>CH-:2|-O-CO-:1|-CH2-:2|-NH3:1|-CH3:2|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|1;0;C16H24N6O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-291.21;3.4898;>CH-:3|-CH2-:4|>C=O:3|-COO:2|-CH3:1|-OH:1|-NH3:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C13H20N3O8S;No special notes for this compound.
-1450.68;17.0547;ring -CH<:16|-O-CO-:4|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:70|>CH-:6|ring >C<:2|ring -CH2-:2|-COO:2|-OH:10|-CH3:6|amide:2|-NH-:2|Origin:1|-4;0;C110H196N2O39P2;No special notes for this compound.
-1421.84;17.3366;ring -CH<:16|-O-CO-:4|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:72|>CH-:6|ring >C<:2|ring -CH2-:2|-COO:2|-OH:10|-CH3:6|=CH-:2|amide:2|-NH-:2|Origin:1|-4;0;C114H202N2O39P2;No special notes for this compound.
-1421.84;17.3366;ring -CH<:16|-O-CO-:4|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:72|>CH-:6|ring >C<:2|ring -CH2-:2|-COO:2|-OH:10|-CH3:6|=CH-:2|amide:2|-NH-:2|Origin:1|-4;0;C114H202N2O39P2;No special notes for this compound.
-1421.84;17.3366;ring -CH<:16|-O-CO-:4|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:72|>CH-:6|ring >C<:2|ring -CH2-:2|-COO:2|-OH:10|-CH3:6|=CH-:2|amide:2|-NH-:2|Origin:1|-4;0;C114H202N2O39P2;No special notes for this compound.
-1450.68;17.0547;ring -CH<:16|-O-CO-:4|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:70|>CH-:6|ring >C<:2|ring -CH2-:2|-COO:2|-OH:10|-CH3:6|amide:2|-NH-:2|Origin:1|-4;0;C110H196N2O39P2;No special notes for this compound.
-1450.68;17.0547;ring -CH<:16|-O-CO-:4|-OPO3:2|ring -O-:4|-O-:3|>C=O:2|-CH2-:70|>CH-:6|ring >C<:2|ring -CH2-:2|-COO:2|-OH:10|-CH3:6|amide:2|-NH-:2|Origin:1|-4;0;C110H196N2O39P2;No special notes for this compound.
-939.76;10.5873;ring -CH<:10|-O-CO-:2|-CH2-:46|ring -O-:2|-O-:1|-OPO3:2|>C=O:2|>CH-:4|-OH:6|-CH3:4|amide:2|-NH-:2|Origin:1|-2;0;C68H126N2O23P2;No special notes for this compound.
-727.26;10.612;ring -CH<:10|-O-CO-:2|ring -O-:2|-OPO3:1|>C=O:2|-OH:7|-CH2-:46|>CH-:4|-O-:1|-CH3:4|amide:2|-NH-:2|Origin:1|-1;0;C68H127N2O20P;No special notes for this compound.
-499.78;5.31987;ring -CH<:5|-O-CO-:1|ring -O-:1|-OPO3:1|>C=O:1|-OH:4|-CH2-:23|>CH-:2|-CH3:2|amide:1|-NH-:1|Origin:1|-1;0;C34H64NO12P;No special notes for this compound.
NONE;NONE;-CH2-:15|>C=O:2|-CH3:1|>CH-:1|RW:2|-S-:1|amide:1|-NH-:1|Origin:1|0;0;C19H35NO2R2S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:2|
-84.04;1.11846;>CH-:1|-CH2-:4|-COO:1|-NH3:2|Origin:1|1;0;C6H15N2O2;No special notes for this compound.
-84.04;1.11846;>CH-:1|-CH2-:4|-COO:1|-NH3:2|Origin:1|1;0;C6H15N2O2;No special notes for this compound.
-84.04;1.11846;>CH-:1|-CH2-:4|-COO:1|-NH3:2|Origin:1|1;0;C6H15N2O2;No special notes for this compound.
NONE;NONE;>CH-:1|-CH2-:5|-O-CO-:1|-NH3:2|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|2;0;C16H26N7O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-180.06;2.7387;ring -CH<:4|-OH:4|ring -CH2-:1|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.06;2.7387;ring -CH<:4|-OH:4|ring -CH2-:1|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.06;2.7387;ring -CH<:4|-OH:4|ring -CH2-:1|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
NONE;NONE;>C=O:3|-CH2-:6|-COO:1|-OPO3-:1|>C<:1|>CH-:1|-CH3:2|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-2;0;C14H22N2O10PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-201;0.620573;>CH-:1|-CH2-:1|-COO:2|-OH:1|Origin:1|-2;0;C4H4O5;No special notes for this compound.
-201;0.620573;>CH-:1|-CH2-:1|-COO:2|-OH:1|Origin:1|-2;0;C4H4O5;No special notes for this compound.
-201;0.620573;>CH-:1|-CH2-:1|-COO:2|-OH:1|Origin:1|-2;0;C4H4O5;No special notes for this compound.
-201;0.620573;>CH-:1|-CH2-:1|-COO:2|-OH:1|Origin:1|-2;0;C4H4O5;No special notes for this compound.
-201;0.620573;>CH-:1|-CH2-:1|-COO:2|-OH:1|Origin:1|-2;0;C4H4O5;No special notes for this compound.
-201;0.620573;>CH-:1|-CH2-:1|-COO:2|-OH:1|Origin:1|-2;0;C4H4O5;No special notes for this compound.
-863.66;7.08383;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:7|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:2|>C=O:3|-COO:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C24H33N7O19P3S;No special notes for this compound.
-589.26;5.97345;ring -CH<:10|-O-:1|ring -O-:2|-CH2-:2|-OH:7|-OPO3:1|Origin:1|-1;0;C12H21O14P;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|-O-:1|ring -O-:2|-CH2-:2|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|-O-:1|ring -O-:2|-CH2-:2|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|-O-:1|ring -O-:2|-CH2-:2|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-1169.16;21.1461;ring -CH<:35|-O-:6|ring -O-:7|-CH2-:7|-OH:23|Origin:1|0;0;C42H72O36;No special notes for this compound.
-1010.68;18.1185;ring -CH<:30|-O-:5|ring -O-:6|-CH2-:6|-OH:20|Origin:1|0;0;C36H62O31;No special notes for this compound.
-1010.68;18.1185;ring -CH<:30|-O-:5|ring -O-:6|-CH2-:6|-OH:20|Origin:1|0;0;C36H62O31;No special notes for this compound.
-1010.68;18.1185;ring -CH<:30|-O-:5|ring -O-:6|-CH2-:6|-OH:20|Origin:1|0;0;C36H62O31;No special notes for this compound.
-852.2;15.0923;ring -CH<:25|-O-:4|ring -O-:5|-CH2-:5|-OH:17|Origin:1|0;0;C30H52O26;No special notes for this compound.
-852.2;15.0923;ring -CH<:25|-O-:4|ring -O-:5|-CH2-:5|-OH:17|Origin:1|0;0;C30H52O26;No special notes for this compound.
-852.2;15.0923;ring -CH<:25|-O-:4|ring -O-:5|-CH2-:5|-OH:17|Origin:1|0;0;C30H52O26;No special notes for this compound.
-535.24;9.05014;ring -CH<:15|-O-:2|ring -O-:3|-CH2-:3|-OH:11|Origin:1|0;0;C18H32O16;No special notes for this compound.
-535.24;9.05014;ring -CH<:15|-O-:2|ring -O-:3|-CH2-:3|-OH:11|Origin:1|0;0;C18H32O16;No special notes for this compound.
-535.24;9.05014;ring -CH<:15|-O-:2|ring -O-:3|-CH2-:3|-OH:11|Origin:1|0;0;C18H32O16;No special notes for this compound.
-693.72;12.0687;ring -CH<:20|-O-:3|ring -O-:4|-CH2-:4|-OH:14|Origin:1|0;0;C24H42O21;No special notes for this compound.
-693.72;12.0687;ring -CH<:20|-O-:3|ring -O-:4|-CH2-:4|-OH:14|Origin:1|0;0;C24H42O21;No special notes for this compound.
-693.72;12.0687;ring -CH<:20|-O-:3|ring -O-:4|-CH2-:4|-OH:14|Origin:1|0;0;C24H42O21;No special notes for this compound.
-430.78;3.01132;ring -CH<:5|ring -O-:1|-OPO3:1|-OH:4|-CH2-:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-430.78;3.01132;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:4|Origin:1|-2;0;C6H11O9P;No special notes for this compound.
-430.78;3.01132;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:4|Origin:1|-2;0;C6H11O9P;No special notes for this compound.
-430.78;3.01132;-OPO3:1|-CH2-:1|ring -CH<:5|ring -O-:1|-OH:4|Origin:1|-2;0;C6H11O9P;No special notes for this compound.
-530.38;3.15742;ring -CH<:5|ring -O-:1|-COO:1|>CH-:1|-CH2-:2|-OH:4|-O-:1|-OPO3:1|Origin:1|-2;0;C9H14O12P;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-218.28;3.08844;ring -CH<:5|ring -O-:1|-CH2-:1|-OH:5|Origin:1|0;0;C6H12O6;No special notes for this compound.
-268.66;1.7793;>CH-:4|-OH:5|-COO:1|-CH2-:1|Origin:1|-1;0;C6H11O7;No special notes for this compound.
-317.88;3.23106;ring -CH<:5|ring -O-:1|-COO:1|>CH-:1|-CH2-:2|-OH:5|-O-:1|Origin:1|-1;0;C9H15O9;No special notes for this compound.
-317.88;3.23106;ring -CH<:5|ring -O-:1|-COO:1|>CH-:1|-CH2-:2|-OH:5|-O-:1|Origin:1|-1;0;C9H15O9;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|ring -O-:2|-O-:1|-CH2-:2|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|ring -O-:2|-O-:1|-CH2-:2|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|ring -O-:2|-O-:1|-CH2-:2|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-108.164;1.40059;>C=O:1|-COO:1|-CH2-:1|-SH:1|Origin:1|OCCO:1|-1;0;C3H3O3S;No special notes for this compound.
-75.91;1.63029;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-S-:1|-CH3:1|Origin:1|0;0;C5H11NO2S;No special notes for this compound.
-75.91;1.63029;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-S-:1|-CH3:1|Origin:1|0;0;C5H11NO2S;No special notes for this compound.
-75.91;1.63029;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-S-:1|-CH3:1|Origin:1|0;0;C5H11NO2S;No special notes for this compound.
-75.91;1.63029;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-S-:1|-CH3:1|Origin:1|0;0;C5H11NO2S;No special notes for this compound.
-75.91;1.63029;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-S-:1|-CH3:1|Origin:1|0;0;C5H11NO2S;No special notes for this compound.
-75.91;1.63029;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-S-:1|-CH3:1|Origin:1|0;0;C5H11NO2S;No special notes for this compound.
-97;6.23585;two fused rings =N<:1|two fused rings >C=:2|two fused rings >CH-:1|ring =CH-:1|ring >C=O:1|ring -CH2-:2|ring -N<:1|ring -NH-:2|ring =N-:1|aromatic ring =C<:2|ring =C<:1|aromatic ring =CH-:4|-NH2:1|>C=O:1|>CH-:1|-CH2-:2|-COO:2|amide:2|-NH-:1|Origin:1|OCCC:2|CCNC:2|-1;0;C20H20N7O6;No special notes for this compound.
NONE;NONE;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-CH3:1|>S=O:1|Origin:1|0;0;C5H11NO3S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-CH3:1|>S=O:1|Origin:1|0;0;C5H11NO3S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;>CH-:1|-COO:1|-CH2-:2|-NH3:1|-CH3:1|>S=O:1|Origin:1|0;0;C5H11NO3S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;>CH-:1|-CH2-:2|-COO:1|-NH3:1|>S=O:1|-CH3:1|Origin:1|0;0;C5H11NO3S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;>CH-:1|-CH2-:2|-COO:1|-NH3:1|>S=O:1|-CH3:1|Origin:1|0;0;C5H11NO3S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;>CH-:1|-CH2-:2|-COO:1|-NH3:1|>S=O:1|-CH3:1|Origin:1|0;0;C5H11NO3S;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: >S=O:1|
NONE;NONE;-O-CO-:1|>CH-:1|-CH2-:3|-NH3:1|-S-:1|-CH3:1|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|1;0;C15H22N6O4RS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;Mg:1|2;0;Mg;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Mg:1|
NONE;NONE;Mg:1|2;0;Mg;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Mg:1|
NONE;NONE;Mg:1|2;0;Mg;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Mg:1|
-432.46;2.89952;-OPO3:1|ring -CH<:6|-OH:5|Origin:1|-2;0;C6H11O9P;No special notes for this compound.
-280.63;1.01699;>CH-:1|>C<:1|-CH2-:1|-COO:3|-CH3:1|-OH:1|Origin:1|-3;0;C7H7O7;No special notes for this compound.
-1494.96;3.21853;-OPO3:6|ring -CH<:6|Origin:1|-12;0;C6H6O24P6;No special notes for this compound.
-1494.96;3.21853;-OPO3:6|ring -CH<:6|Origin:1|-12;0;C6H6O24P6;No special notes for this compound.
-93.65;6.17665;two fused rings -N<:1|two fused rings >C=:2|two fused rings >CH-:1|ring -CH2-:3|ring >C=O:1|ring -N<:1|ring -NH-:2|ring =N-:1|aromatic ring =C<:2|ring =C<:1|aromatic ring =CH-:4|-NH2:1|>C=O:1|>CH-:1|-CH2-:2|-COO:2|amide:2|-NH-:1|Origin:1|OCCC:2|CCNC:1|-2;0;C20H21N7O6;No special notes for this compound.
-863.85;7.09213;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:6|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|-CH3:3|>C=O:3|-COO:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C25H35N7O19P3S;No special notes for this compound.
-863.85;7.09213;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:6|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:2|-CH3:3|>C=O:3|-COO:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C25H35N7O19P3S;No special notes for this compound.
-66.43;4.17373;>CH-:1|-CH2-:2|-COO:1|-NH3:1|-S<:1|-CH3:2|Origin:1|1;0;C6H14NO2S;No special notes for this compound.
-66.43;4.17373;>CH-:1|-CH2-:2|-COO:1|-NH3:1|-S<:1|-CH3:2|Origin:1|1;0;C6H14NO2S;No special notes for this compound.
-66.43;4.17373;>CH-:1|-CH2-:2|-COO:1|-NH3:1|-S<:1|-CH3:2|Origin:1|1;0;C6H14NO2S;No special notes for this compound.
NONE;NONE;Mn:1|2;0;Mn;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Mn:1|
NONE;NONE;Mn:1|2;0;Mn;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Mn:1|
NONE;NONE;Mn:1|2;0;Mn;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Mn:1|
-437.94;1.81941;>CH-:4|-OH:5|-CH2-:2|-OPO3:1|Origin:1|-1;0;C6H13O9P;No special notes for this compound.
-225.44;1.97678;>CH-:4|-OH:6|-CH2-:2|Origin:1|0;0;C6H14O6;No special notes for this compound.
-225.44;1.97678;>CH-:4|-OH:6|-CH2-:2|Origin:1|0;0;C6H14O6;No special notes for this compound.
180.271;9.38014;two fused aromatic rings >C=:2|aromatic ring =C<:4|aromatic ring =CH-:4|-OH:2|-CH2-:15|=CH-:8|=C<:8|-CH3:10|Origin:1|0;0;C51H74O2;No special notes for this compound.
206.06;8.98644;two fused rings >C=:2|ring >C=O:2|aromatic ring =CH-:4|ring =C<:2|-CH2-:15|=CH-:8|=C<:8|-CH3:10|Origin:1|OCCC:4|0;0;C51H72O2;No special notes for this compound.
-127.403;1.49073;-CH3:1|-SO3:1|Origin:1|-1;0;CH3O3S;No special notes for this compound.
-127.403;1.49073;-CH3:1|-SO3:1|Origin:1|-1;0;CH3O3S;No special notes for this compound.
-127.403;1.49073;-CH3:1|-SO3:1|Origin:1|-1;0;CH3O3S;No special notes for this compound.
-59.99;0.647043;>C=O:1|-CH=O:1|-CH3:1|Origin:1|OCCO:1|0;0;C3H4O2;No special notes for this compound.
-1234.44;17.9302;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:10|ring -O-:4|-CH2-:14|>C=O:10|-CH3:8|-OH:7|-COO:6|-NH3:2|amide:10|-NH-:10|Origin:1|-4;0;C68H104N12O38;No special notes for this compound.
-1177.29;18.859;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:10|ring -O-:4|-CH2-:14|>C=O:11|-CH3:8|-OH:7|-COO:5|-NH3:1|amide:11|-NH-:11|Origin:1|-4;0;C68H102N12O37;No special notes for this compound.
-1208.06;19.9238;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:11|ring -O-:4|-CH2-:14|>C=O:12|-CH3:9|-OH:7|-COO:5|-NH3:1|amide:12|-NH-:12|Origin:1|-4;0;C71H107N13O38;No special notes for this compound.
-1265.21;18.9589;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:11|ring -O-:4|-CH2-:14|>C=O:11|-CH3:9|-OH:7|-COO:6|-NH3:2|amide:11|-NH-:11|Origin:1|-4;0;C71H109N13O39;No special notes for this compound.
-1295.98;20.0255;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:12|ring -O-:4|-CH2-:14|>C=O:12|-CH3:10|-OH:7|-COO:6|-NH3:2|amide:12|-NH-:12|Origin:1|-4;0;C74H114N14O40;No special notes for this compound.
-1882.91;31.2466;ring -CH<:28|ring =C<:1|-O-:8|ring =CH-:1|>CH-:18|ring -O-:6|-CH2-:21|>C=O:19|-CH3:15|-OH:10|-COO:8|-NH3:2|amide:19|-NH-:19|Origin:1|-6;0;C111H169N21O59;No special notes for this compound.
-1238.83;21.0212;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:12|ring -O-:4|-CH2-:14|>C=O:13|-CH3:10|-OH:7|-COO:5|-NH3:1|amide:13|-NH-:13|Origin:1|-4;0;C74H112N14O39;No special notes for this compound.
-1825.76;32.2563;ring -CH<:28|ring =C<:1|-O-:8|ring =CH-:1|>CH-:18|ring -O-:6|-CH2-:21|>C=O:20|-CH3:15|-OH:10|-COO:7|-NH3:1|amide:20|-NH-:20|Origin:1|-6;0;C111H167N21O58;No special notes for this compound.
-1295.98;20.0255;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:12|ring -O-:4|-CH2-:14|>C=O:12|-CH3:10|-OH:7|-COO:6|-NH3:2|amide:12|-NH-:12|Origin:1|-4;0;C74H114N14O40;No special notes for this compound.
-1326.75;21.1242;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:13|ring -O-:4|-CH2-:14|>C=O:13|-CH3:11|-OH:7|-COO:6|-NH3:2|amide:13|-NH-:13|Origin:1|-4;0;C77H119N15O41;No special notes for this compound.
-2032.37;33.5799;ring -CH<:28|ring =C<:1|-O-:8|ring =CH-:1|>CH-:21|ring -O-:6|-CH2-:21|>C=O:21|-CH3:18|-OH:10|-COO:9|-NH3:3|amide:21|-NH-:21|Origin:1|-6;0;C120H186N24O63;No special notes for this compound.
-1357.52;22.2503;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:14|ring -O-:4|-CH2-:14|>C=O:14|-CH3:12|-OH:7|-COO:6|-NH3:2|amide:14|-NH-:14|Origin:1|-4;0;C80H124N16O42;No special notes for this compound.
-1238.83;21.0212;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:12|ring -O-:4|-CH2-:14|>C=O:13|-CH3:10|-OH:7|-COO:5|-NH3:1|amide:13|-NH-:13|Origin:1|-4;0;C74H112N14O39;No special notes for this compound.
-1269.6;22.1461;ring -CH<:18|ring =C<:1|-O-:5|ring =CH-:1|>CH-:13|ring -O-:4|-CH2-:14|>C=O:14|-CH3:11|-OH:7|-COO:5|-NH3:1|amide:14|-NH-:14|Origin:1|-4;0;C77H117N15O40;No special notes for this compound.
-1856.53;33.3778;ring -CH<:28|ring =C<:1|-O-:8|ring =CH-:1|>CH-:19|ring -O-:6|-CH2-:21|>C=O:21|-CH3:16|-OH:10|-COO:7|-NH3:1|amide:21|-NH-:21|Origin:1|-6;0;C114H172N22O59;No special notes for this compound.
NONE;NONE;-CH2-:17|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C25H47N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
18.2552;3.0482;nitrous oxide:1|1;0;HN2O;No special notes for this compound.
18.2552;3.0482;nitrous oxide:1|1;0;HN2O;No special notes for this compound.
18.2552;3.0482;nitrous oxide:1|1;0;HN2O;No special notes for this compound.
-24.81;2.5743;-CH2-:7|-NH2-:1|>C=O:1|-CH3:1|-NH3:1|amide:1|-NH-:1|Origin:1|2;0;C9H23N3O;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|
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;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|
-36.89;2.84018;ring =C<:1|ring =CH-:4|-COO:1|ring =N-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C6H4NO2;No special notes for this compound.
-36.89;2.84018;ring =C<:1|ring =CH-:4|-COO:1|ring =N-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C6H4NO2;No special notes for this compound.
-36.89;2.84018;ring =C<:1|ring =CH-:4|-COO:1|ring =N-:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C6H4NO2;No special notes for this compound.
-529.59;8.71385;ring -N<:1|two fused rings >C=:2|ring -CH<:8|ring =CH-:6|ring =N-:3|ring -O-:2|ring =C<:2|-OH:4|-NH2:2|-CH2-:2|-OPO3-:1|-OPO2-:1|dbl sgl ring =N<:1|>C=O:1|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-1;0;C21H26N7O14P2;No special notes for this compound.
-524.32;8.53589;ring -N<:2|two fused rings >C=:2|ring -CH<:8|ring =CH-:5|ring =N-:3|ring -O-:2|ring =C<:2|-OH:4|-NH2:2|-CH2-:2|-OPO3-:1|-OPO2-:1|ring -CH2-:1|>C=O:1|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-2;0;C21H27N7O14P2;No special notes for this compound.
-742.09;8.69413;ring -CH<:8|ring -N<:1|ring -O-:2|two fused rings >C=:2|ring =CH-:6|-OPO3:1|ring =N-:3|-OH:3|-CH2-:2|ring =C<:2|-OPO3-:1|-NH2:2|-OPO2-:1|dbl sgl ring =N<:1|>C=O:1|amide:1|Origin:1|OCCC:1|heteroaromatic:3|-2;0;C21H25N7O17P3;No special notes for this compound.
-736.82;8.51575;ring -CH<:8|ring -N<:2|ring -O-:2|two fused rings >C=:2|ring =CH-:5|-OPO3:1|ring =N-:3|-OH:3|-CH2-:2|ring =C<:2|-OPO3-:1|-NH2:2|-OPO2-:1|ring -CH2-:1|>C=O:1|amide:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C21H26N7O17P3;No special notes for this compound.
5.55;3.01158;ring =C<:1|ring =CH-:4|>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.
-18.97;1;NH4:1|1;0;H4N;No special notes for this compound.
-18.97;1;NH4:1|1;0;H4N;No special notes for this compound.
-18.97;1;NH4:1|1;0;H4N;No special notes for this compound.
NONE;NONE;Ni:1|2;0;Ni;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Ni:1|
NONE;NONE;Ni:1|2;0;Ni;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Ni:1|
NONE;NONE;Ni:1|2;0;Ni;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Ni:1|
-380.18;3.89751;ring -CH<:4|dbl sgl ring =N<:1|ring -O-:1|ring =CH-:4|-OH:2|ring =C<:1|-CH2-:1|-COO:1|-OPO3:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C11H12NO9P;No special notes for this compound.
-337.74;4.02412;ring -CH<:4|dbl sgl ring =N<:1|ring -O-:1|ring =CH-:4|-OH:2|ring =C<:1|-CH2-:1|>C=O:1|-OPO3:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C11H14N2O8P;No special notes for this compound.
-337.74;4.02412;ring -CH<:4|dbl sgl ring =N<:1|ring -O-:1|ring =CH-:4|-OH:2|ring =C<:1|-CH2-:1|>C=O:1|-OPO3:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C11H14N2O8P;No special notes for this compound.
-337.74;4.02412;ring -CH<:4|dbl sgl ring =N<:1|ring -O-:1|ring =CH-:4|-OH:2|ring =C<:1|-CH2-:1|>C=O:1|-OPO3:1|amide:1|-NH2:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C11H14N2O8P;No special notes for this compound.
-8.9;1;nitrite:1|-1;0;NO2;No special notes for this compound.
-8.9;1;nitrite:1|-1;0;NO2;No special notes for this compound.
-8.9;1;nitrite:1|-1;0;NO2;No special notes for this compound.
-26.61;1;nitric acid:1|-1;0;NO3;No special notes for this compound.
-26.61;1;nitric acid:1|-1;0;NO3;No special notes for this compound.
-26.61;1;nitric acid:1|-1;0;NO3;No special notes for this compound.
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|
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|
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|
-1732.04;31.6955;-CH2-:29|=CH-:11|=C<:11|-CH3:18|-OPO2-:1|ring -CH<:48|ring -O-:10|-OPO3-:1|-O-:9|>C=O:2|-OH:25|-O-CO-:2|>CH-:2|amide:2|-NH-:2|Origin:1|-2;0;C123H200N2O57P2;No special notes for this compound.
-2519.77;45.8074;-CH2-:33|=CH-:11|=C<:11|-CH3:21|-OPO2-:1|ring -CH<:72|ring -O-:15|-OPO3-:1|-O-:14|>C=O:3|-OH:37|-O-CO-:3|>CH-:3|amide:3|-NH-:3|Origin:1|-2;0;C157H255N3O82P2;No special notes for this compound.
-6798.2;100.999;ring -CH<:160|ring -O-:34|-O-:33|>C=O:6|-CH2-:95|-CH3:19|-OH:89|-O-CO-:8|>CH-:15|-OPO3:4|ring >C<:3|ring -CH2-:3|-COO:3|amide:6|-NH-:6|Origin:1|-7;0;C312H523N6O200P4;No special notes for this compound.
-6798.2;100.999;ring -CH<:160|ring -O-:34|-O-:33|>C=O:6|-CH2-:95|-CH3:19|-OH:89|-O-CO-:8|>CH-:15|-OPO3:4|ring >C<:3|ring -CH2-:3|-COO:3|amide:6|-NH-:6|Origin:1|-7;0;C312H523N6O200P4;No special notes for this compound.
-3307.5;60.2339;-CH2-:37|=CH-:11|=C<:11|-CH3:24|-OPO2-:1|ring -CH<:96|ring -O-:20|-OPO3-:1|-O-:19|>C=O:4|-OH:49|-O-CO-:4|>CH-:4|amide:4|-NH-:4|Origin:1|-2;0;C191H310N4O107P2;No special notes for this compound.
-944.31;18.6278;-CH2-:25|=CH-:11|=C<:11|-CH3:15|-OPO2-:1|ring -CH<:24|ring -O-:5|-OPO3-:1|-O-:4|>C=O:1|-OH:13|-O-CO-:1|>CH-:1|amide:1|-NH-:1|Origin:1|-2;0;C89H145NO32P2;No special notes for this compound.
-944.31;18.6278;-CH2-:25|=CH-:11|=C<:11|-CH3:15|-OPO2-:1|ring -CH<:24|ring -O-:5|-OPO3-:1|-O-:4|>C=O:1|-OH:13|-O-CO-:1|>CH-:1|amide:1|-NH-:1|Origin:1|-2;0;C89H145NO32P2;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
3.9197;1;O2:1|0;0;O2;No special notes for this compound.
-190.52;0.70109;>C=O:1|-CH2-:1|-COO:2|Origin:1|OCCO:1|-2;0;C4H2O5;No special notes for this compound.
-755.3;7.28759;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:10|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|=CH-:2|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C29H44N7O17P3S;No special notes for this compound.
NONE;NONE;>C=O:3|-CH2-:11|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|-1;0;C19H35N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-776.11;7.30057;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:12|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C29H46N7O17P3S;No special notes for this compound.
NONE;NONE;-CH2-:21|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C29H55N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-60.83;2.82678;-CH2-:16|-COO:1|-CH3:1|Origin:1|-1;0;C18H35O2;No special notes for this compound.
-60.83;2.82678;-CH2-:16|-COO:1|-CH3:1|Origin:1|-1;0;C18H35O2;No special notes for this compound.
-60.83;2.82678;-CH2-:16|-COO:1|-CH3:1|Origin:1|-1;0;C18H35O2;No special notes for this compound.
-38.47;2.66037;-CH2-:14|=CH-:2|-COO:1|-CH3:1|Origin:1|-1;0;C18H33O2;No special notes for this compound.
-38.47;2.66037;-CH2-:14|=CH-:2|-COO:1|-CH3:1|Origin:1|-1;0;C18H33O2;No special notes for this compound.
-38.47;2.66037;-CH2-:14|=CH-:2|-COO:1|-CH3:1|Origin:1|-1;0;C18H33O2;No special notes for this compound.
-77.03;1.09858;-CH2-:6|-COO:1|-CH3:1|Origin:1|-1;0;C8H15O2;No special notes for this compound.
-77.03;1.09858;-CH2-:6|-COO:1|-CH3:1|Origin:1|-1;0;C8H15O2;No special notes for this compound.
-77.03;1.09858;-CH2-:6|-COO:1|-CH3:1|Origin:1|-1;0;C8H15O2;No special notes for this compound.
-242.55;8.10437;-OPO2-:1|-OPO3:1|-CH2-:15|=CH-:8|=C<:8|-CH3:9|Origin:1|-2;0;C40H65O7P2;No special notes for this compound.
NONE;NONE;-OPO3-:1|-CH2-:20|>C<:1|>CH-:1|-CH3:2|>C=O:3|-OH:1|RW:1|=CH-:1|=CH2:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C29H53N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-739.1;7.89681;-CH3:3|-CH2-:20|=CH-:2|>C=O:3|ring =CH-:2|two fused rings >C=:2|ring =C<:1|ring -CH<:4|>CH-: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;C39H64N7O17P3S;No special notes for this compound.
-739.1;7.89681;-CH3:3|-CH2-:20|=CH-:2|>C=O:3|ring =CH-:2|two fused rings >C=:2|ring =C<:1|ring -CH<:4|>CH-: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;C39H64N7O17P3S;No special notes for this compound.
-397.84;0.775848;-OPO3:1|-CH2-:1|>CH-:1|>C=O:1|-OH:1|-COO:1|Origin:1|OCCO:1|-3;0;C4H4O8P;No special notes for this compound.
-82.8;1.72996;=C<:1|=CH-:2|-COO:1|-OH:1|=CH2:1|Origin:1|OCCC:1|CCCC:1|-1;0;C5H5O3;No special notes for this compound.
-85.66;1.0174;>CH-:1|-COO:1|-CH2-:3|-NH3:2|Origin:1|1;0;C5H13N2O2;No special notes for this compound.
-85.66;1.0174;>CH-:1|-COO:1|-CH2-:3|-NH3:2|Origin:1|1;0;C5H13N2O2;No special notes for this compound.
-85.66;1.0174;>CH-:1|-COO:1|-CH2-:3|-NH3:2|Origin:1|1;0;C5H13N2O2;No special notes for this compound.
-479.18;3.79757;ring -CH<:4|ring -O-:1|ring =C<:1|ring >C=O:2|-OH:2|ring =CH-:1|-COO:1|-CH2-:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:2|-2;0;C10H10N2O11P;No special notes for this compound.
-142.48;3.10946;ring =C<:1|ring =CH-:1|-COO:1|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|OCCC:2|-1;0;C5H3N2O4;No special notes for this compound.
-142.48;3.10946;ring =C<:1|ring =CH-:1|-COO:1|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|OCCC:2|-1;0;C5H3N2O4;No special notes for this compound.
-142.48;3.10946;ring =C<:1|ring =CH-:1|-COO:1|ring >C=O:2|amide:2|ring -NH-:2|Origin:1|OCCC:2|-1;0;C5H3N2O4;No special notes for this compound.
-121.3;1.11153;>C=O:1|-COO:1|amide:1|-NH2:1|Origin:1|OCCO:1|-1;0;C2H2NO3;No special notes for this compound.
-153.5;2.03432;>C=O:2|-COO:1|amide:2|-NH-:1|-NH2:1|Origin:1|OCCO:1|-1;0;C3H3N2O4;No special notes for this compound.
-371.18;4.26128;-OPO3:1|-CH2-:22|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|-2;0;C27H51O8P;No special notes for this compound.
-371.18;4.26128;-OPO3:1|-CH2-:22|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|-2;0;C27H51O8P;No special notes for this compound.
-364.7;4.90703;-OPO3:1|-CH2-:26|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|-2;0;C31H59O8P;No special notes for this compound.
-364.7;4.90703;-OPO3:1|-CH2-:26|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|-2;0;C31H59O8P;No special notes for this compound.
-319.98;4.68045;-OPO3:1|-CH2-:22|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|-2;0;C31H55O8P;No special notes for this compound.
-319.98;4.68045;-OPO3:1|-CH2-:22|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|-2;0;C31H55O8P;No special notes for this compound.
-358.22;5.56651;-OPO3:1|-CH2-:30|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|-2;0;C35H67O8P;No special notes for this compound.
-358.22;5.56651;-OPO3:1|-CH2-:30|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|-2;0;C35H67O8P;No special notes for this compound.
-313.5;5.27513;-OPO3:1|-CH2-:26|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|-2;0;C35H63O8P;No special notes for this compound.
-313.5;5.27513;-OPO3:1|-CH2-:26|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|-2;0;C35H63O8P;No special notes for this compound.
-351.74;6.23537;-OPO3:1|-CH2-:34|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|-2;0;C39H75O8P;No special notes for this compound.
-351.74;6.23537;-OPO3:1|-CH2-:34|>CH-:1|-O-CO-:2|-CH3:2|Origin:1|-2;0;C39H75O8P;No special notes for this compound.
-307.02;5.89357;-OPO3:1|-CH2-:30|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|-2;0;C39H71O8P;No special notes for this compound.
-307.02;5.89357;-OPO3:1|-CH2-:30|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|Origin:1|-2;0;C39H71O8P;No special notes for this compound.
-49.88;1.57746;aromatic ring =C<:1|aromatic ring =CH-:5|-CH2-:1|-COO:1|Origin:1|-1;0;C8H7O2;No special notes for this compound.
2.82;1.59584;aromatic ring =C<:1|aromatic ring =CH-:5|-CH2-:1|-CH=O:1|Origin:1|0;0;C8H8O;No special notes for this compound.
2.82;1.59584;aromatic ring =C<:1|aromatic ring =CH-:5|-CH2-:1|-CH=O:1|Origin:1|0;0;C8H8O;No special notes for this compound.
2.82;1.59584;aromatic ring =C<:1|aromatic ring =CH-:5|-CH2-:1|-CH=O:1|Origin:1|0;0;C8H8O;No special notes for this compound.
NONE;NONE;-CH2-:19|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C27H51N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-347.644;3.14517;>C<:1|>CH-:1|-CH2-:5|-CH3:2|>C=O:2|-OH:1|-OPO3:1|-SH:1|amide:2|-NH-:2|Origin:1|-1;0;C11H21N2O7PS;No special notes for this compound.
-159.58;0.98645;>C<:1|>CH-:1|-CH2-:1|-CH3:2|-COO:1|-OH:2|Origin:1|-1;0;C6H11O4;No special notes for this compound.
-470.35;6.07597;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:1|ring =C<:1|-OPO3:2|-CH2-:1|-NH2:1|Origin:1|heteroaromatic:2|-2;0;C10H11N5O10P2;No special notes for this compound.
-580.35;6.21469;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:1|ring =C<:1|-OPO3:1|-CH2-:1|-NH2:1|-OPO2-:1|-SO4:1|Origin:1|heteroaromatic:2|-3;0;C10H11N5O13P2S;No special notes for this compound.
-279.93;3.32034;ring =C<:4|ring =CH-:1|-CH2-:2|ring =N-:1|-OPO3:1|-OH:2|-CH3:1|Origin:1|heteroaromatic:1|-1;0;C8H10NO6P;No special notes for this compound.
-354.19;4.67068;-OPO3-:1|-CH2-:24|>CH-:1|-O-CO-:2|-NH3:1|-CH3:2|Origin:1|0;0;C29H58NO8P;No special notes for this compound.
-354.19;4.67068;-OPO3-:1|-CH2-:24|>CH-:1|-O-CO-:2|-NH3:1|-CH3:2|Origin:1|0;0;C29H58NO8P;No special notes for this compound.
-347.71;5.3131;-OPO3-:1|-CH2-:28|>CH-:1|-O-CO-:2|-NH3:1|-CH3:2|Origin:1|0;0;C33H66NO8P;No special notes for this compound.
-347.71;5.3131;-OPO3-:1|-CH2-:28|>CH-:1|-O-CO-:2|-NH3:1|-CH3:2|Origin:1|0;0;C33H66NO8P;No special notes for this compound.
-302.99;5.05602;-OPO3-:1|-CH2-:24|>CH-:1|-O-CO-:2|-NH3:1|=CH-:4|-CH3:2|Origin:1|0;0;C33H62NO8P;No special notes for this compound.
-302.99;5.05602;-OPO3-:1|-CH2-:24|>CH-:1|-O-CO-:2|-NH3:1|=CH-:4|-CH3:2|Origin:1|0;0;C33H62NO8P;No special notes for this compound.
-341.23;5.96905;-OPO3-:1|-CH2-:32|>CH-:1|-O-CO-:2|-NH3:1|-CH3:2|Origin:1|0;0;C37H74NO8P;No special notes for this compound.
-341.23;5.96905;-OPO3-:1|-CH2-:32|>CH-:1|-O-CO-:2|-NH3:1|-CH3:2|Origin:1|0;0;C37H74NO8P;No special notes for this compound.
-296.51;5.65483;-OPO3-:1|-CH2-:28|>CH-:1|-O-CO-:2|-NH3:1|=CH-:4|-CH3:2|Origin:1|0;0;C37H70NO8P;No special notes for this compound.
-296.51;5.65483;-OPO3-:1|-CH2-:28|>CH-:1|-O-CO-:2|-NH3:1|=CH-:4|-CH3:2|Origin:1|0;0;C37H70NO8P;No special notes for this compound.
-334.75;6.63451;-OPO3-:1|-CH2-:36|>CH-:1|-O-CO-:2|-NH3:1|-CH3:2|Origin:1|0;0;C41H82NO8P;No special notes for this compound.
-334.75;6.63451;-OPO3-:1|-CH2-:36|>CH-:1|-O-CO-:2|-NH3:1|-CH3:2|Origin:1|0;0;C41H82NO8P;No special notes for this compound.
-290.03;6.27516;-OPO3-:1|-CH2-:32|>CH-:1|-O-CO-:2|-NH3:1|=CH-:4|-CH3:2|Origin:1|0;0;C41H78NO8P;No special notes for this compound.
-290.03;6.27516;-OPO3-:1|-CH2-:32|>CH-:1|-O-CO-:2|-NH3:1|=CH-:4|-CH3:2|Origin:1|0;0;C41H78NO8P;No special notes for this compound.
28.59;1.63868;aromatic ring =C<:1|aromatic ring =CH-:5|-CH2-:2|-NH3:1|Origin:1|1;0;C8H12N;No special notes for this compound.
28.59;1.63868;aromatic ring =C<:1|aromatic ring =CH-:5|-CH2-:2|-NH3:1|Origin:1|1;0;C8H12N;No special notes for this compound.
-316.08;1.17946;-OPO3:1|=C<:1|-COO:1|=CH2:1|Origin:1|OCCC:1|-3;0;C3H2O6P;No special notes for this compound.
-425.86;4.71132;-OPO3-:1|-CH2-:24|>CH-:2|-O-CO-:2|-OH:2|-CH3:2|Origin:1|-1;0;C30H58O10P;No special notes for this compound.
-425.86;4.71132;-OPO3-:1|-CH2-:24|>CH-:2|-O-CO-:2|-OH:2|-CH3:2|Origin:1|-1;0;C30H58O10P;No special notes for this compound.
-419.38;5.34886;-OPO3-:1|-CH2-:28|>CH-:2|-O-CO-:2|-OH:2|-CH3:2|Origin:1|-1;0;C34H66O10P;No special notes for this compound.
-419.38;5.34886;-OPO3-:1|-CH2-:28|>CH-:2|-O-CO-:2|-OH:2|-CH3:2|Origin:1|-1;0;C34H66O10P;No special notes for this compound.
-374.66;5.09359;-OPO3-:1|-CH2-:24|>CH-:2|-O-CO-:2|-OH:2|=CH-:4|-CH3:2|Origin:1|-1;0;C34H62O10P;No special notes for this compound.
-374.66;5.09359;-OPO3-:1|-CH2-:24|>CH-:2|-O-CO-:2|-OH:2|=CH-:4|-CH3:2|Origin:1|-1;0;C34H62O10P;No special notes for this compound.
-412.9;6.0009;-OPO3-:1|-CH2-:32|>CH-:2|-O-CO-:2|-OH:2|-CH3:2|Origin:1|-1;0;C38H74O10P;No special notes for this compound.
-412.9;6.0009;-OPO3-:1|-CH2-:32|>CH-:2|-O-CO-:2|-OH:2|-CH3:2|Origin:1|-1;0;C38H74O10P;No special notes for this compound.
-368.18;5.68844;-OPO3-:1|-CH2-:28|>CH-:2|-O-CO-:2|-OH:2|=CH-:4|-CH3:2|Origin:1|-1;0;C38H70O10P;No special notes for this compound.
-368.18;5.68844;-OPO3-:1|-CH2-:28|>CH-:2|-O-CO-:2|-OH:2|=CH-:4|-CH3:2|Origin:1|-1;0;C38H70O10P;No special notes for this compound.
-406.42;6.66318;-OPO3-:1|-CH2-:36|>CH-:2|-O-CO-:2|-OH:2|-CH3:2|Origin:1|-1;0;C42H82O10P;No special notes for this compound.
-406.42;6.66318;-OPO3-:1|-CH2-:36|>CH-:2|-O-CO-:2|-OH:2|-CH3:2|Origin:1|-1;0;C42H82O10P;No special notes for this compound.
-361.7;6.30546;-OPO3-:1|-CH2-:32|>CH-:2|-O-CO-:2|-OH:2|=CH-:4|-CH3:2|Origin:1|-1;0;C42H78O10P;No special notes for this compound.
-361.7;6.30546;-OPO3-:1|-CH2-:32|>CH-:2|-O-CO-:2|-OH:2|=CH-:4|-CH3:2|Origin:1|-1;0;C42H78O10P;No special notes for this compound.
-638.36;4.70182;-OPO3-:1|-CH2-:24|>CH-:2|-O-CO-:2|-OH:1|-CH3:2|-OPO3:1|Origin:1|-2;0;C30H57O13P2;No special notes for this compound.
-638.36;4.70182;-OPO3-:1|-CH2-:24|>CH-:2|-O-CO-:2|-OH:1|-CH3:2|-OPO3:1|Origin:1|-2;0;C30H57O13P2;No special notes for this compound.
-631.88;5.3405;-OPO3-:1|-CH2-:28|>CH-:2|-O-CO-:2|-OH:1|-CH3:2|-OPO3:1|Origin:1|-2;0;C34H65O13P2;No special notes for this compound.
-631.88;5.3405;-OPO3-:1|-CH2-:28|>CH-:2|-O-CO-:2|-OH:1|-CH3:2|-OPO3:1|Origin:1|-2;0;C34H65O13P2;No special notes for this compound.
-587.16;5.08481;-OPO3-:1|-CH2-:24|>CH-:2|-O-CO-:2|-OH:1|=CH-:4|-CH3:2|-OPO3:1|Origin:1|-2;0;C34H61O13P2;No special notes for this compound.
-587.16;5.08481;-OPO3-:1|-CH2-:24|>CH-:2|-O-CO-:2|-OH:1|=CH-:4|-CH3:2|-OPO3:1|Origin:1|-2;0;C34H61O13P2;No special notes for this compound.
-625.4;5.99345;-OPO3-:1|-CH2-:32|>CH-:2|-O-CO-:2|-OH:1|-CH3:2|-OPO3:1|Origin:1|-2;0;C38H73O13P2;No special notes for this compound.
-625.4;5.99345;-OPO3-:1|-CH2-:32|>CH-:2|-O-CO-:2|-OH:1|-CH3:2|-OPO3:1|Origin:1|-2;0;C38H73O13P2;No special notes for this compound.
-580.68;5.68058;-OPO3-:1|-CH2-:28|>CH-:2|-O-CO-:2|-OH:1|=CH-:4|-CH3:2|-OPO3:1|Origin:1|-2;0;C38H69O13P2;No special notes for this compound.
-580.68;5.68058;-OPO3-:1|-CH2-:28|>CH-:2|-O-CO-:2|-OH:1|=CH-:4|-CH3:2|-OPO3:1|Origin:1|-2;0;C38H69O13P2;No special notes for this compound.
-618.92;6.65647;-OPO3-:1|-CH2-:36|>CH-:2|-O-CO-:2|-OH:1|-CH3:2|-OPO3:1|Origin:1|-2;0;C42H81O13P2;No special notes for this compound.
-618.92;6.65647;-OPO3-:1|-CH2-:36|>CH-:2|-O-CO-:2|-OH:1|-CH3:2|-OPO3:1|Origin:1|-2;0;C42H81O13P2;No special notes for this compound.
-574.2;6.29837;-OPO3-:1|-CH2-:32|>CH-:2|-O-CO-:2|-OH:1|=CH-:4|-CH3:2|-OPO3:1|Origin:1|-2;0;C42H77O13P2;No special notes for this compound.
-574.2;6.29837;-OPO3-:1|-CH2-:32|>CH-:2|-O-CO-:2|-OH:1|=CH-:4|-CH3:2|-OPO3:1|Origin:1|-2;0;C42H77O13P2;No special notes for this compound.
-748.96;7.24842;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:7|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:2|>C=O:3|aromatic ring =C<:1|aromatic ring =CH-:5|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C29H38N7O17P3S;No special notes for this compound.
-51.05;1.65399;aromatic ring =C<:1|-CH2-:1|aromatic ring =CH-:5|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C9H11NO2;No special notes for this compound.
-51.05;1.65399;aromatic ring =C<:1|-CH2-:1|aromatic ring =CH-:5|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C9H11NO2;No special notes for this compound.
-51.05;1.65399;aromatic ring =C<:1|-CH2-:1|aromatic ring =CH-:5|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C9H11NO2;No special notes for this compound.
NONE;NONE;unlabeled atoms:21|ring =C<:8|=CH-:2|-CH3:4|=CH2:2|-CH2-:4|-COO:2|Origin:1|CCCN:4|CCNC:2|CCCC:8|heteroaromatic:1|0;0;C34H32FeN4O4;Formation energy not estimated due to the presence of 21 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:21|ring =C<:8|=CH-:2|-CH3:4|=CH2:2|-CH2-:4|-COO:2|Origin:1|CCCN:4|CCNC:2|CCCC:8|heteroaromatic:1|0;0;C34H32FeN4O4;Formation energy not estimated due to the presence of 21 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;unlabeled atoms:21|ring =C<:8|=CH-:2|-CH3:4|=CH2:2|-CH2-:4|-COO:2|Origin:1|CCCN:4|CCNC:2|CCCC:8|heteroaromatic:1|0;0;C34H32FeN4O4;Formation energy not estimated due to the presence of 21 atoms that could not be assigned to any of the existing set of structural groups. 
NONE;NONE;>CH-:1|-O-CO-:1|-CH2-:2|-NH2:2|aromatic ring =C<:1|aromatic ring =CH-:5|ring -CH<:4|-OH:1|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|Origin:1|heteroaromatic:2|0;0;C19H21N6O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-2052.98;21.6535;ring -CH<:26|-O-CO-:4|-OPO3:3|ring -O-:6|-O-:5|>C=O:2|-CH2-:72|>CH-:8|ring >C<:2|ring -CH2-:2|-COO:2|-OH:17|-CH3:6|amide:2|-NH-:2|Origin:1|-5;0;C124H219N2O54P3;No special notes for this compound.
-335.03;0.721838;-OPO3:1|-CH2-:2|>CH-:1|-COO:1|-NH3:1|Origin:1|-2;0;C4H8NO6P;No special notes for this compound.
-2460.38;24.1974;ring -CH<:31|-O-CO-:4|-OPO3:4|ring -O-:7|-O-:6|>C=O:2|-CH2-:73|>CH-:9|ring >C<:2|ring -CH2-:2|-COO:2|-OH:20|-CH3:6|amide:2|-NH-:2|Origin:1|-6;0;C131H230N2O63P4;No special notes for this compound.
-75.82;1.6589;aromatic ring =C<:1|-CH2-:1|aromatic ring =CH-:5|>C=O:1|-COO:1|Origin:1|OCCO:1|-1;0;C9H7O3;No special notes for this compound.
-373.07;0.879179;-OPO3:1|-CH2-:1|>CH-:2|-OH:1|-COO:1|-NH3:1|Origin:1|-2;0;C4H8NO7P;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-261.974;1;orthophosphate:1|-2;0;HO4P;No special notes for this compound.
-857.18;7.23884;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:11|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:2|>C=O:3|-COO:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C28H41N7O19P3S;No special notes for this compound.
-763.15;7.82254;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:20|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C37H62N7O17P3S;No special notes for this compound.
-188.54;1.70138;>CH-:1|>C<:1|>C=O:1|-OH:2|-CH2-:3|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-1;0;C9H16NO5;No special notes for this compound.
-188.54;1.70138;>CH-:1|>C<:1|>C=O:1|-OH:2|-CH2-:3|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-1;0;C9H16NO5;No special notes for this compound.
-188.54;1.70138;>CH-:1|>C<:1|>C=O:1|-OH:2|-CH2-:3|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-1;0;C9H16NO5;No special notes for this compound.
-85.13;0.357272;-COO:1|-CH2-:1|-CH3:1|Origin:1|-1;0;C3H5O2;No special notes for this compound.
-85.13;0.357272;-COO:1|-CH2-:1|-CH3:1|Origin:1|-1;0;C3H5O2;No special notes for this compound.
-85.13;0.357272;-COO:1|-CH2-:1|-CH3:1|Origin:1|-1;0;C3H5O2;No special notes for this compound.
-32.43;0.431212;-CH2-:1|-CH=O:1|-CH3:1|Origin:1|0;0;C3H6O;No special notes for this compound.
-32.43;0.431212;-CH2-:1|-CH=O:1|-CH3:1|Origin:1|0;0;C3H6O;No special notes for this compound.
-32.43;0.431212;-CH2-:1|-CH=O:1|-CH3:1|Origin:1|0;0;C3H6O;No special notes for this compound.
-300.03;0.553934;-CO-OPO3-:1|-CH2-:1|-CH3:1|Origin:1|-1;0;C3H6O5P;No special notes for this compound.
-118.18;2.73805;ring =C<:3|-CH2-:4|ring =CH-:1|ring -NH-:1|-COO:2|-NH3:1|Origin:1|heteroaromatic:1|-1;0;C10H13N2O4;No special notes for this compound.
-784.21;7.09711;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:7|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C24H36N7O17P3S;No special notes for this compound.
-936.8;5.51277;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:1|ring -O-:1|ring =N-:2|-OH:1|ring >C=O:1|ring =C<:1|-OPO2-:2|-CH2-:1|-NH2:1|-OPO3:2|amide:1|ring -NH-:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-4;0;C10H11N5O17P4;No special notes for this compound.
-186.17;2.63469;ring >C<:1|-CH2-:1|ring =CH-:4|-COO:2|>C=O:1|ring -CH<:1|-OH:1|Origin:1|OCCO:1|-2;0;C10H8O6;No special notes for this compound.
-480.93;1;pyrophosphate:1|-2;0;H2O7P2;No special notes for this compound.
NONE;NONE;unlabeled atoms:22|ring =C<:8|=CH-:2|-CH3:4|=CH2:2|-CH2-:4|-COO:2|Origin:1|CCCN:4|CCNC:2|CCCC:8|heteroaromatic:1|0;0;C34H34N4O4;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;unlabeled atoms:28|ring =C<:8|-CH2-:4|-CH3:4|-COO:2|=CH-:2|=CH2:2|Origin:1|CCCC:2|heteroaromatic:4|0;0;C34H40N4O4;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;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|
-48.26;1.60652;aromatic ring =C<:1|-CH2-:2|aromatic ring =CH-:5|-COO:1|Origin:1|-1;0;C9H9O2;No special notes for this compound.
-48.26;1.60652;aromatic ring =C<:1|-CH2-:2|aromatic ring =CH-:5|-COO:1|Origin:1|-1;0;C9H9O2;No special notes for this compound.
-48.26;1.60652;aromatic ring =C<:1|-CH2-:2|aromatic ring =CH-:5|-COO:1|Origin:1|-1;0;C9H9O2;No special notes for this compound.
NONE;NONE;phosphonate:1|-1;0;H2O3P;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: phosphonate:1|
NONE;NONE;phosphonate:1|-1;0;H2O3P;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: phosphonate:1|
-358.87;2.60385;-OPO3:1|-CH2-:1|ring -CH<:4|ring -O-:1|-OH:2|-NH3:1|Origin:1|-1;0;C5H11NO7P;No special notes for this compound.
-393.15;3.29013;ring -CH<:4|-NH-:1|ring -O-:1|aromatic ring =C<:2|-OH:2|aromatic ring =CH-:4|-CH2-:1|-COO:1|-OPO3:1|Origin:1|OCCC:1|-2;0;C12H13NO9P;No special notes for this compound.
-601.14;7.20738;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:8|ring =CH-:2|ring =C<:1|ring -O-:2|dbl sgl ring =N<:1|-NH2:1|-OH:4|-CH2-:2|-OPO3:2|Origin:1|heteroaromatic:2|-1;0;C15H20N5O14P2;No special notes for this compound.
-1017.14;7.22389;two fused rings >C=:2|ring -N<:1|ring =N-:2|ring -CH<:8|ring =CH-:2|ring =C<:1|ring -O-:2|dbl sgl ring =N<:1|-NH2:1|-OH:4|-CH2-:2|-OPO2-:2|-OPO3:2|Origin:1|heteroaromatic:2|-3;0;C15H20N5O20P4;No special notes for this compound.
-651.87;8.64621;ring -N<:1|ring -CH<:8|ring =C<:2|ring =CH-:1|ring -O-:2|=N-:1|ring =N-:1|-OH:4|>C=O:1|=CH-:1|-CH2-:2|-NH-:1|-OPO3:2|amide:1|-NH2:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C15H21N5O15P2;No special notes for this compound.
-651.25;7.54674;ring -N<:1|ring -CH<:4|ring =C<:2|ring =CH-:1|ring -O-:1|=N-:1|ring =N-:1|-OH:4|>C=O:2|=CH-:1|-CH2-:3|-NH-:1|-OPO3:2|>CH-:2|amide:1|-NH2:1|Origin:1|OCCC:1|CCNC:1|heteroaromatic:1|-2;0;C15H21N5O15P2;No special notes for this compound.
-62.54;1.88794;ring -CH<:1|-COO:1|ring -CH2-:3|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-62.54;1.88794;ring -CH<:1|-COO:1|ring -CH2-:3|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-62.54;1.88794;ring -CH<:1|-COO:1|ring -CH2-:3|ring -NH-:1|Origin:1|-1;0;C5H8NO2;No special notes for this compound.
-93.12;2.29567;ring -CH<:1|>C=O:1|ring -CH2-:3|-CH2-:1|-COO:1|ring -NH-:1|amide:1|-NH-:1|Origin:1|-1;0;C7H11N2O3;No special notes for this compound.
-93.12;2.29567;ring -CH<:1|>C=O:1|ring -CH2-:3|-CH2-:1|-COO:1|ring -NH-:1|amide:1|-NH-:1|Origin:1|-1;0;C7H11N2O3;No special notes for this compound.
-93.12;2.29567;ring -CH<:1|>C=O:1|ring -CH2-:3|-CH2-:1|-COO:1|ring -NH-:1|amide:1|-NH-:1|Origin:1|-1;0;C7H11N2O3;No special notes for this compound.
NONE;NONE;-O-CO-:1|ring -CH<:5|ring -CH2-:3|ring -NH-:1|-OH:1|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C15H19N6O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-814.62;2.64373;ring -CH<:4|ring -O-:1|-OPO2-:1|-OH:2|-CH2-:1|-OPO3:2|Origin:1|-3;0;C5H8O14P3;No special notes for this compound.
-434.84;4.82247;-OPO3-:1|-CH2-:24|>CH-:1|-O-CO-:2|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-2;0;C30H56NO10P;No special notes for this compound.
-428.36;5.44702;-OPO3-:1|-CH2-:28|>CH-:1|-O-CO-:2|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-2;0;C34H64NO10P;No special notes for this compound.
-383.64;5.19657;-OPO3-:1|-CH2-:24|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-2;0;C34H60NO10P;No special notes for this compound.
-421.88;6.08855;-OPO3-:1|-CH2-:32|>CH-:1|-O-CO-:2|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-2;0;C38H72NO10P;No special notes for this compound.
-377.16;5.78084;-OPO3-:1|-CH2-:28|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-2;0;C38H68NO10P;No special notes for this compound.
-415.4;6.74223;-OPO3-:1|-CH2-:36|>CH-:1|-O-CO-:2|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-2;0;C42H80NO10P;No special notes for this compound.
-370.68;6.38894;-OPO3-:1|-CH2-:32|>CH-:1|-O-CO-:2|=CH-:4|-CH3:2|-COO:1|amide:1|-NH-:1|Origin:1|-2;0;C42H76NO10P;No special notes for this compound.
-248.62;3.63917;-OH:4|-CH2-:5|ring -CH<:5|ring -O-:1|>CH-:1|-COO:1|-NH3:1|-NH2-:1|Origin:1|1;0;C12H25N2O7;No special notes for this compound.
-248.62;3.63917;-OH:4|-CH2-:5|ring -CH<:5|ring -O-:1|>CH-:1|-COO:1|-NH3:1|-NH2-:1|Origin:1|1;0;C12H25N2O7;No special notes for this compound.
-248.62;3.63917;-OH:4|-CH2-:5|ring -CH<:5|ring -O-:1|>CH-:1|-COO:1|-NH3:1|-NH2-:1|Origin:1|1;0;C12H25N2O7;No special notes for this compound.
-336.65;0.654632;-OPO3:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|-2;0;C3H6NO6P;No special notes for this compound.
-336.65;0.654632;-OPO3:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|-2;0;C3H6NO6P;No special notes for this compound.
-336.65;0.654632;-OPO3:1|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|-2;0;C3H6NO6P;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.
-6.02;1.05263;-CH2-:4|-NH3:2|Origin:1|2;0;C4H14N2;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.
-244.68;3.31478;ring =C<:4|ring =CH-:1|-CH2-:2|ring =N-:1|-OPO3:1|-OH:1|-NH3:1|-CH3:1|Origin:1|heteroaromatic:1|0;0;C8H12N2O5P;No special notes for this compound.
-32.18;3.32824;ring =C<:4|-CH2-:2|ring =CH-:1|-OH:2|-NH3:1|ring =N-:1|-CH3:1|Origin:1|heteroaromatic:1|1;0;C8H13N2O2;No special notes for this compound.
-272;3.3286;ring =C<:4|ring =CH-:1|-CH2-:1|-CH=O:1|ring =N-:1|-OPO3:1|-OH:1|-CH3:1|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C8H8NO6P;No special notes for this compound.
-59.5;3.342;ring =C<:4|-CH=O:1|ring =CH-:1|-CH2-:1|-OH:2|ring =N-:1|-CH3:1|Origin:1|OCCC:1|heteroaromatic:1|0;0;C8H9NO3;No special notes for this compound.
-67.43;3.35277;ring =C<:4|-CH2-:2|ring =CH-:1|-OH:3|ring =N-:1|-CH3:1|Origin:1|heteroaromatic:1|0;0;C8H11NO3;No special notes for this compound.
-112.69;0.600303;>C=O:1|-COO:1|-CH3:1|Origin:1|OCCO:1|-1;0;C3H3O3;No special notes for this compound.
-112.69;0.600303;>C=O:1|-COO:1|-CH3:1|Origin:1|OCCO:1|-1;0;C3H3O3;No special notes for this compound.
-112.69;0.600303;>C=O:1|-COO:1|-CH3:1|Origin:1|OCCO:1|-1;0;C3H3O3;No special notes for this compound.
142.5;9.19865;ring =C<:4|ring >C=O:2|-CH3:12|-O-:2|-CH2-:15|=CH-:8|=C<:8|Origin:1|OCCC:4|0;0;C49H74O4;No special notes for this compound.
120.8;9.24874;aromatic ring =C<:6|-OH:2|-CH3:12|-O-:2|-CH2-:15|=CH-:8|=C<:8|Origin:1|0;0;C49H76O4;No special notes for this compound.
-118.3;2.84155;ring =C<:2|ring =CH-:3|-COO:2|ring =N-:1|Origin:1|OCCC:2|heteroaromatic:1|-2;0;C7H3NO4;No special notes for this compound.
-606.62;2.63244;-OPO3:2|ring -CH<:4|ring -O-:1|-OH:2|-CH2-:1|Origin:1|-4;0;C5H8O11P2;No special notes for this compound.
-394.12;2.63513;ring -CH<:4|ring -O-:1|-OPO3:1|-OH:3|-CH2-:1|Origin:1|-1;0;C5H9O8P;No special notes for this compound.
-394.12;2.63513;-OPO3:1|-CH2-:1|ring -CH<:4|ring -O-:1|-OH:3|Origin:1|-2;0;C5H9O8P;No special notes for this compound.
-394.12;2.63513;-OPO3:1|-CH2-:1|ring -CH<:4|ring -O-:1|-OH:3|Origin:1|-2;0;C5H9O8P;No special notes for this compound.
-394.12;2.63513;-OPO3:1|-CH2-:1|ring -CH<:4|ring -O-:1|-OH:3|Origin:1|-2;0;C5H9O8P;No special notes for this compound.
-431.66;12.8122;-CH2-:22|=CH-:11|=C<:11|-CH3:14|-OPO2-:1|ring -CH<:10|ring -O-:2|-OPO3-:1|-O-:1|>C=O:1|-OH:5|amide:1|-NH-:1|Origin:1|-2;0;C69H113NO16P2;No special notes for this compound.
-134.09;4.97684;ring -N<:1|two fused rings >C=:2|two fused rings >C=:1|-CH2-:2|aromatic ring =CH-:2|two fused rings >CH-:1|ring =N-:1|>CH-:3|ring -NH-:2|aromatic ring =C<:2|ring >C=O:2|-OH:4|-CH3:2|amide:1|Origin:1|OCNC:1|0;0;C17H22N4O6;No special notes for this compound.
-180.95;2.44897;ring >C<:1|ring -CH<:2|ring -O-:1|-CH2-:1|-OH:4|ring -CH2-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-77.34;4.29567;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|aromatic ring =CH-:2|ring -O-:1|ring =N-:1|aromatic ring =C<:2|-OH:3|-CH3:2|-CH2-:1|Origin:1|heteroaromatic:1|0;0;C14H18N2O4;No special notes for this compound.
-212.38;3.09458;ring -CH<:4|ring -O-:1|-S-:1|-OH:3|-CH2-:3|>CH-:1|-COO:1|-NH3:1|Origin:1|0;0;C9H17NO6S;No special notes for this compound.
-181.62;2.6995;ring -CH<:4|ring -O-:1|-CH2-:1|-OH:4|Origin:1|0;0;C5H10O5;No special notes for this compound.
-181.62;2.6995;ring -CH<:4|ring -O-:1|-CH2-:1|-OH:4|Origin:1|0;0;C5H10O5;No special notes for this compound.
-181.62;2.6995;ring -CH<:4|ring -O-:1|-CH2-:1|-OH:4|Origin:1|0;0;C5H10O5;No special notes for this compound.
-125.02;5.80973;ring -N<:1|two fused rings >C=:2|two fused rings >C=:2|-CH2-:2|aromatic ring =CH-:2|ring =N-:2|>CH-:3|aromatic ring =C<:2|ring >C=O:2|-OH:4|-CH3:2|amide:1|ring -NH-:1|Origin:1|OCCN:1|OCNC:1|CCNC:1|0;0;C17H20N4O6;No special notes for this compound.
-393.69;1.31276;-OPO3:1|-CH2-:1|>C=O:1|>CH-:3|-OH:3|-CH3:1|Origin:1|-2;0;C6H11O8P;No special notes for this compound.
-181.19;1.43762;>CH-:3|>C=O:1|-OH:4|-CH2-:1|-CH3:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-182.05;2.99727;ring -CH<:5|-OH:4|ring -O-:1|-CH3:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-182.05;2.99727;ring -CH<:5|-OH:4|ring -O-:1|-CH3:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-182.05;2.99727;ring -CH<:5|-OH:4|ring -O-:1|-CH3:1|Origin:1|0;0;C6H12O5;No special notes for this compound.
-393.5;1.14024;>CH-:2|>C=O:1|-OH:3|-CH2-:2|-OPO3:1|Origin:1|-1;0;C5H9O8P;No special notes for this compound.
-393.5;1.14024;>CH-:2|>C=O:1|-OH:3|-CH2-:2|-OPO3:1|Origin:1|-1;0;C5H9O8P;No special notes for this compound.
-466.34;1.85468;>CH-:4|-OH:5|>C=O:1|-CH2-:2|-OPO3:1|Origin:1|-1;0;C7H13O10P;No special notes for this compound.
-6.66;1;H2S:1|0;0;H2S;No special notes for this compound.
-79.18;1.83511;-CH2-:1|-COO:1|-NH2-:1|-CH3:1|Origin:1|0;0;C3H7NO2;No special notes for this compound.
-437.94;1.81941;>CH-:4|-OH:5|-CH2-:2|-OPO3:1|Origin:1|-1;0;C6H13O9P;No special notes for this compound.
-225.44;1.97678;-CH2-:2|-OH:6|>CH-:4|Origin:1|0;0;C6H14O6;No special notes for this compound.
-225.44;1.97678;-CH2-:2|-OH:6|>CH-:4|Origin:1|0;0;C6H14O6;No special notes for this compound.
-859.92;7.43841;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:8|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:2|>C=O:4|aromatic ring =C<:2|aromatic ring =CH-:4|-COO:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:2|heteroaromatic:2|-4;0;C32H39N7O20P3S;No special notes for this compound.
NONE;NONE;unlabeled atoms:22|ring -CH<:2|ring >C<:2|-CH2-:12|-CH3:2|-COO:8|ring =C<:4|Origin:1|CCCN:3|CCNC:2|CCCC:3|heteroaromatic:1|0;0;C42H46N4O16;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;ring -CH<:12|-OPO3-:2|ring -O-:3|-CH2-:4|-OH:4|RW:3|-O-CO-:1|>CH-:1|unlabeled atoms:2|-NH2:1|Origin:1|0;0;C18H30NO17P2R3Se;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: RW:3|
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|
NONE;NONE;selenophos:1|0;0;H3O3PSe;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: selenophos:1|
-124.15;0.625239;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-124.15;0.625239;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-124.15;0.625239;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-124.15;0.625239;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-124.15;0.625239;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-124.15;0.625239;>CH-:1|-COO:1|-CH2-:1|-NH3:1|-OH:1|Origin:1|0;0;C3H7NO3;No special notes for this compound.
-339.29;5.7209;dbl sgl ring =N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:2|ring -NH-:1|-OH:2|ring =C<:1|-OPO3:1|-CH2-:2|-NH2:1|-O-CO-:1|>CH-:1|-NH3:1|Origin:1|heteroaromatic:2|1;0;C13H19N6O9P;No special notes for this compound.
NONE;NONE;-O-CO-:1|>CH-:1|-CH2-:2|-NH2:2|-OH:2|ring -CH<:4|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|Origin:1|heteroaromatic:2|0;0;C13H17N6O5R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-O-CO-:1|>CH-:1|-CH2-:2|-NH2:2|ring -CH<:4|-OH:2|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|Origin:1|heteroaromatic:2|0;0;C13H17N6O5R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;unlabeled atoms:21|ring -CH<:2|ring >C<:2|-CH2-:12|-CH3:2|-COO:8|ring =C<:4|Origin:1|CCCN:3|CCNC:2|CCCC:3|heteroaromatic:1|0;0;C42H44FeN4O16;Formation energy not estimated due to the presence of 21 atoms that could not be assigned to any of the existing set of structural groups. 
-383.79;1.85096;-OPO3:1|ring -CH<:3|ring =CH-:1|-OH:2|ring =C<:1|ring -CH2-:1|-COO:1|Origin:1|OCCC:1|-3;0;C7H8O8P;No special notes for this compound.
-171.29;1.90852;ring =C<:1|ring -CH2-:1|ring =CH-:1|-COO:1|ring -CH<:3|-OH:3|Origin:1|OCCC:1|-1;0;C7H9O5;No special notes for this compound.
-171.29;1.90852;ring =C<:1|ring -CH2-:1|ring =CH-:1|-COO:1|ring -CH<:3|-OH:3|Origin:1|OCCC:1|-1;0;C7H9O5;No special notes for this compound.
-171.29;1.90852;ring =C<:1|ring -CH2-:1|ring =CH-:1|-COO:1|ring -CH<:3|-OH:3|Origin:1|OCCC:1|-1;0;C7H9O5;No special notes for this compound.
-269.49;1.84867;>CH-:2|-CH2-:5|-COO:3|>C=O:1|-NH3:1|amide:1|-NH-:1|Origin:1|-2;0;C11H16N2O7;No special notes for this compound.
-294.26;1.87236;>CH-:1|-CH2-:5|-COO:3|>C=O:2|amide:1|-NH-:1|Origin:1|OCCO:1|-3;0;C11H12NO8;No special notes for this compound.
-71.9;1;SO2:1|0;0;O2S;No special notes for this compound.
-71.9;1;SO2:1|0;0;O2S;No special notes for this compound.
-71.9;1;SO2:1|0;0;O2S;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.
-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.
-177.97;1;sulfate:1|-2;0;O4S;No special notes for this compound.
-177.97;1;sulfate:1|-2;0;O4S;No special notes for this compound.
4.79;2.31637;-CH2-:7|-NH2-:1|-NH3:2|Origin:1|3;0;C7H22N3;No special notes for this compound.
4.79;2.31637;-CH2-:7|-NH2-:1|-NH3:2|Origin:1|3;0;C7H22N3;No special notes for this compound.
4.79;2.31637;-CH2-:7|-NH2-:1|-NH3:2|Origin:1|3;0;C7H22N3;No special notes for this compound.
-464.6;5.27108;dbl sgl ring =N<:1|-CH2-:5|ring =C<:5|ring =CH-:2|-CH3:2|ring -S-:1|ring =N-:2|-NH2:1|-OPO3-:1|-OPO2-:1|>CH-:1|-OH:1|-COO:1|Origin:1|heteroaromatic:2|-2;0;C16H22N4O10P2S;No special notes for this compound.
-759.91;7.98638;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-CH2-:22|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C39H66N7O17P3S;No special notes for this compound.
-590.15;5.46108;ring >C<:1|-O-:1|ring -O-:2|ring -CH<:8|-CH2-:3|-OH:7|-OPO3:1|Origin:1|-1;0;C12H21O14P;No special notes for this compound.
-179.58;3.74887;>CH-:1|-CH2-:5|-COO:2|>C=O:1|-NH-:2|=C<:1|-NH2:1|=NH2:1|amide:1|Origin:1|-1;0;C10H17N4O5;No special notes for this compound.
-160.84;2.05662;aromatic ring =C<:2|>C=O:1|aromatic ring =CH-:4|-COO:2|-CH2-:2|Origin:1|OCCC:2|-2;0;C11H8O5;No special notes for this compound.
-162.96;0.566107;-COO:2|-CH2-:2|Origin:1|-2;0;C4H4O4;No special notes for this compound.
-162.96;0.566107;-COO:2|-CH2-:2|Origin:1|-2;0;C4H4O4;No special notes for this compound.
-162.96;0.566107;-COO:2|-CH2-:2|Origin:1|-2;0;C4H4O4;No special notes for this compound.
-862.04;7.1164;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:8|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:2|>C=O:3|-COO:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-4;0;C25H35N7O19P3S;No special notes for this compound.
-269.94;1.64483;>CH-:1|-CH2-:4|-COO:3|>C=O:1|amide:1|-NH-:1|Origin:1|-3;0;C9H10NO7;No special notes for this compound.
-217.24;1.60207;>CH-:1|-CH2-:4|-COO:2|>C=O:1|-CH=O:1|amide:1|-NH-:1|Origin:1|-2;0;C9H11NO6;No special notes for this compound.
-236.19;1.28458;-O-CO-:1|-CH2-:4|-COO:2|>CH-:1|-NH3:1|Origin:1|-1;0;C8H12NO6;No special notes for this compound.
-191.47;1.70007;>CH-:1|-CH2-:5|-COO:2|>C=O:1|-NH3:1|amide:1|-NH-:1|Origin:1|-1;0;C9H15N2O5;No special notes for this compound.
-377.65;5.53849;ring >C<:1|-O-:1|ring -O-:2|ring -CH<:8|-CH2-:3|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-377.65;5.53849;ring >C<:1|-O-:1|ring -O-:2|ring -CH<:8|-CH2-:3|-OH:8|Origin:1|0;0;C12H22O11;No special notes for this compound.
-110.26;0.529348;-CH2-:2|-COO:1|-CH=O:1|Origin:1|-1;0;C4H5O3;No special notes for this compound.
-205.232;1.50162;-SO3:1|-CH2-:1|-COO:1|Origin:1|-2;0;C2H2O5S;No special notes for this compound.
-205.232;1.50162;-SO3:1|-CH2-:1|-COO:1|Origin:1|-2;0;C2H2O5S;No special notes for this compound.
-205.232;1.50162;-SO3:1|-CH2-:1|-COO:1|Origin:1|-2;0;C2H2O5S;No special notes for this compound.
NONE;NONE;-OPO3-:1|-CH2-:17|>C<:1|>CH-:1|-CH3:3|>C=O:3|-OH:1|RW:1|=CH-:4|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C29H51N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;=CH-:4|-CH2-:11|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|>C=O:3|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|CCCC:1|-1;0;C23H39N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:13|=CH-:4|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C25H43N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:15|=CH-:4|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|>C=O:3|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C27H47N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-431.67;2.62301;ring -CH<:3|ring -O-:1|-CH2-:2|ring >C<:1|-OH:4|-OPO3:1|Origin:1|-1;0;C6H11O9P;No special notes for this compound.
-644.17;2.59596;ring >C<:1|ring -O-:1|ring -CH<:3|-CH2-:2|-OH:3|-OPO3:2|Origin:1|-2;0;C6H10O12P2;No special notes for this compound.
-262.39;2.59534;ring >C<:1|ring -CH<:3|ring -O-:1|-CH2-:1|-OH:4|-COO:1|Origin:1|-1;0;C6H9O7;No special notes for this compound.
-239.04;0.908678;>CH-:2|-COO:2|-OH:2|Origin:1|-2;0;C4H4O6;No special notes for this compound.
-239.04;0.908678;>CH-:2|-COO:2|-OH:2|Origin:1|-2;0;C4H4O6;No special notes for this compound.
-239.04;0.908678;>CH-:2|-COO:2|-OH:2|Origin:1|-2;0;C4H4O6;No special notes for this compound.
-126.763;1.56581;-CH2-:2|-SO3:1|-NH3:1|Origin:1|0;0;C2H7NO3S;No special notes for this compound.
-126.763;1.56581;-CH2-:2|-SO3:1|-NH3:1|Origin:1|0;0;C2H7NO3S;No special notes for this compound.
-126.763;1.56581;-CH2-:2|-SO3:1|-NH3:1|Origin:1|0;0;C2H7NO3S;No special notes for this compound.
22.2;11.3737;?C-:1|?N:1|-Sneg:1|Origin:1|-1;0;CNS;No special notes for this compound.
22.2;11.3737;?C-:1|?N:1|-Sneg:1|Origin:1|-1;0;CNS;No special notes for this compound.
22.2;11.3737;?C-:1|?N:1|-Sneg:1|Origin:1|-1;0;CNS;No special notes for this compound.
-745.58;7.61047;-CH2-:16|=CH-:2|-CH3:3|ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|heteroaromatic:2|-3;0;C35H56N7O17P3S;No special notes for this compound.
-766.39;7.67129;ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-CH2-:18|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|-CH3:3|>C=O:3|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C35H58N7O17P3S;No special notes for this compound.
NONE;NONE;-CH2-:13|=CH-:2|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|OCCC:1|-1;0;C23H41N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:16|>C=O:3|=CH-:1|=CH2:1|-OPO3-:1|>C<:1|>CH-:1|-CH3:2|-OH:1|RW:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|-1;0;C25H45N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;=CH-:2|>C=O:3|-CH2-:11|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|OCCC:1|-1;0;C21H37N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-744.03;7.59532;-CH2-:16|=CH-:2|>C=O:3|-CH3:3|ring -N<:1|ring -CH<:4|two fused rings >C=:2|ring =CH-:2|ring -O-:1|ring =N-:3|-OH:2|ring =C<:1|-OPO3:1|-NH2:1|-OPO3-:1|-OPO2-:1|>C<:1|>CH-:1|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|heteroaromatic:2|-3;0;C35H56N7O17P3S;No special notes for this compound.
-138.97;2.40164;ring -CH<:1|ring =N-:1|ring -CH2-:3|-COO:2|ring =C<:1|Origin:1|OCCN:1|-2;0;C7H7NO4;No special notes for this compound.
NONE;NONE;>C=O:3|=CH-:2|-CH2-:7|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|OCCC:1|-1;0;C17H29N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-113.97;6.04918;two fused rings >C=:2|ring -NH-:3|ring =N-:1|ring >C=O:1|ring -CH2-:1|ring =C<:1|ring -CH<:1|-NH2:1|-CH2-:3|-NH-:2|aromatic ring =C<:2|aromatic ring =CH-:4|>C=O:1|>CH-:1|-COO:2|amide:2|Origin:1|OCCC:2|CCNC:1|-2;0;C19H21N7O6;No special notes for this compound.
52.18;5.13041;dbl sgl ring =N<:1|ring =C<:5|-CH2-:3|ring =CH-:2|-CH3:2|ring -S-:1|ring =N-:2|-NH2:1|-OH:1|Origin:1|heteroaromatic:2|1;0;C12H17N4OS;No special notes for this compound.
52.18;5.13041;dbl sgl ring =N<:1|ring =C<:5|-CH2-:3|ring =CH-:2|-CH3:2|ring -S-:1|ring =N-:2|-NH2:1|-OH:1|Origin:1|heteroaromatic:2|1;0;C12H17N4OS;No special notes for this compound.
52.18;5.13041;dbl sgl ring =N<:1|ring =C<:5|-CH2-:3|ring =CH-:2|-CH3:2|ring -S-:1|ring =N-:2|-NH2:1|-OH:1|Origin:1|heteroaromatic:2|1;0;C12H17N4OS;No special notes for this compound.
-160.32;5.13408;dbl sgl ring =N<:1|ring =C<:5|-CH2-:3|ring =CH-:2|-CH3:2|ring -S-:1|ring =N-:2|-NH2:1|-OPO3:1|Origin:1|heteroaromatic:2|0;0;C12H16N4O4PS;No special notes for this compound.
-368.32;5.13987;dbl sgl ring =N<:1|ring =C<:5|-CH2-:3|ring =CH-:2|-CH3:2|ring -S-:1|ring =N-:2|-NH2:1|-OPO2-:1|-OPO3:1|Origin:1|heteroaromatic:2|-1;0;C12H16N4O7P2S;No special notes for this compound.
-124.34;0.829771;>CH-:2|-COO:1|-NH3:1|-CH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
-124.34;0.829771;>CH-:2|-COO:1|-NH3:1|-CH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
-124.34;0.829771;>CH-:2|-COO:1|-NH3:1|-CH3:1|-OH:1|Origin:1|0;0;C4H9NO3;No special notes for this compound.
-336.84;0.852138;>CH-:2|-COO:1|-NH3:1|-CH3:1|-OPO3:1|Origin:1|-1;0;C4H8NO6P;No special notes for this compound.
-336.84;0.852138;>CH-:2|-COO:1|-NH3:1|-CH3:1|-OPO3:1|Origin:1|-1;0;C4H8NO6P;No special notes for this compound.
NONE;NONE;-O-CO-:1|>CH-:2|-NH2:2|-CH3:1|-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|Origin:1|heteroaromatic:2|0;0;C14H19N6O5R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-61.48;2.99596;ring >C=O:2|ring =C<:1|ring =CH-:1|-CH3:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C5H6N2O2;No special notes for this compound.
-61.48;2.99596;ring >C=O:2|ring =C<:1|ring =CH-:1|-CH3:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C5H6N2O2;No special notes for this compound.
-61.48;2.99596;ring >C=O:2|ring =C<:1|ring =CH-:1|-CH3:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C5H6N2O2;No special notes for this compound.
-145.84;3.54474;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:2|-CH3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|0;0;C10H14N2O5;No special notes for this compound.
-145.84;3.54474;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:2|-CH3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|0;0;C10H14N2O5;No special notes for this compound.
-145.84;3.54474;ring -CH<:3|ring -O-:1|ring -CH2-:1|ring >C=O:2|ring =CH-:1|ring =C<:1|-CH2-:1|-OH:2|-CH3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|0;0;C10H14N2O5;No special notes for this compound.
4.55;2.42967;-NH<:1|-CH3:3|Origin:1|1;0;C3H10N;No special notes for this compound.
4.55;2.42967;-NH<:1|-CH3:3|Origin:1|1;0;C3H10N;No special notes for this compound.
4.55;2.42967;-NH<:1|-CH3:3|Origin:1|1;0;C3H10N;No special notes for this compound.
8.95;3.92311;>N<:1|-CH3:3|-OH:1|Origin:1|1;0;C3H10NO;No special notes for this compound.
8.95;3.92311;>N<:1|-CH3:3|-OH:1|Origin:1|1;0;C3H10NO;No special notes for this compound.
8.95;3.92311;>N<:1|-CH3:3|-OH:1|Origin:1|1;0;C3H10NO;No special notes for this compound.
NONE;NONE;-CH2-:15|=CH-:2|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|OCCC:1|-1;0;C25H45N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;=CH-:2|-CH2-:9|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|OCCC:1|-1;0;C19H33N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:19|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|>C=O:3|-OH:1|RW:1|=CH-:2|amide:2|-NH-:2|-S-:1|thioester:1|Origin:1|OCCC:1|-1;0;C29H53N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-CH2-:17|=CH-:2|>C=O:3|-CH3:3|-OPO3-:1|>C<:1|>CH-:1|-OH:1|RW:1|-S-:1|thioester:1|amide:2|-NH-:2|Origin:1|OCCC:1|-1;0;C27H49N2O8PRS;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;ring -CH<:2|>C=O:1|ring -CH2-:2|ring >C=O:1|RW:2|ring -S-:2|amide:1|ring -NH-:1|Origin:1|0;0;C6H7NO2R2S2;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:2|
NONE;NONE;>CH-:2|>C=O:2|-CH2-:2|RW:2|-SH:2|amide:1|-NH-:1|Origin:1|0;0;C6H9NO2R2S2;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:2|
-589.26;5.97345;ring -CH<:10|-O-:1|ring -O-:2|-OH:7|-CH2-:2|-OPO3:1|Origin:1|-1;0;C12H21O14P;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|-O-:1|ring -O-:2|-OH:8|-CH2-:2|Origin:1|0;0;C12H22O11;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|-O-:1|ring -O-:2|-OH:8|-CH2-:2|Origin:1|0;0;C12H22O11;No special notes for this compound.
-376.76;6.0443;ring -CH<:10|-O-:1|ring -O-:2|-OH:8|-CH2-:2|Origin:1|0;0;C12H22O11;No special notes for this compound.
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
NONE;NONE;-OH:2|ring -CH<:4|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|0;0;C10H12N5O3R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-25;3.15792;two fused rings >C=:2|ring =C<:1|aromatic ring =CH-:4|-CH2-:1|ring =CH-:1|ring -NH-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|heteroaromatic:1|0;0;C11H12N2O2;No special notes for this compound.
-25;3.15792;two fused rings >C=:2|ring =C<:1|aromatic ring =CH-:4|-CH2-:1|ring =CH-:1|ring -NH-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|heteroaromatic:1|0;0;C11H12N2O2;No special notes for this compound.
-25;3.15792;two fused rings >C=:2|ring =C<:1|aromatic ring =CH-:4|-CH2-:1|ring =CH-:1|ring -NH-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|heteroaromatic:1|0;0;C11H12N2O2;No special notes for this compound.
NONE;NONE;two fused rings >C=:2|ring =C<:2|aromatic ring =CH-:4|ring =CH-:3|-CH2-:2|ring -NH-:1|>CH-:1|-O-CO-:1|-NH2:2|ring -CH<:4|-OH:1|ring -O-:1|RW:1|two fused rings >C=:2|ring =N-:3|ring -N<:1|Origin:1|heteroaromatic:3|0;0;C21H22N7O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-122.7;1;S2O3H:1|-2;0;O3S2;No special notes for this compound.
-122.7;1;S2O3H:1|-2;0;O3S2;No special notes for this compound.
-122.7;1;S2O3H:1|-2;0;O3S2;No special notes for this compound.
-67.31;2.13005;-CH2-:12|-COO:1|-CH3:1|Origin:1|-1;0;C14H27O2;No special notes for this compound.
-67.31;2.13005;-CH2-:12|-COO:1|-CH3:1|Origin:1|-1;0;C14H27O2;No special notes for this compound.
-67.31;2.13005;-CH2-:12|-COO:1|-CH3:1|Origin:1|-1;0;C14H27O2;No special notes for this compound.
-45.61;2.09857;-CH2-:11|-COO:1|=CH-:1|=CH2:1|Origin:1|-1;0;C14H25O2;No special notes for this compound.
-45.61;2.09857;-CH2-:11|-COO:1|=CH-:1|=CH2:1|Origin:1|-1;0;C14H25O2;No special notes for this compound.
-45.61;2.09857;-CH2-:11|-COO:1|=CH-:1|=CH2:1|Origin:1|-1;0;C14H25O2;No special notes for this compound.
NONE;NONE;unlabeled atoms:3|-OH:2|Origin:1|5;0;H2O4W;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;unlabeled atoms:3|-OH:2|Origin:1|5;0;H2O4W;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;unlabeled atoms:3|-OH:2|Origin:1|5;0;H2O4W;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. 
-10.89;1.78844;aromatic ring =C<:2|aromatic ring =CH-:4|-CH2-:2|-NH3:1|-OH:1|Origin:1|1;0;C8H12NO;No special notes for this compound.
-10.89;1.78844;aromatic ring =C<:2|aromatic ring =CH-:4|-CH2-:2|-NH3:1|-OH:1|Origin:1|1;0;C8H12NO;No special notes for this compound.
-90.53;1.80248;>CH-:1|-COO:1|-CH2-:1|-NH3:1|aromatic ring =C<:2|aromatic ring =CH-:4|-OH:1|Origin:1|0;0;C9H11NO3;No special notes for this compound.
-90.53;1.80248;>CH-:1|-COO:1|-CH2-:1|-NH3:1|aromatic ring =C<:2|aromatic ring =CH-:4|-OH:1|Origin:1|0;0;C9H11NO3;No special notes for this compound.
-90.53;1.80248;>CH-:1|-COO:1|-CH2-:1|-NH3:1|aromatic ring =C<:2|aromatic ring =CH-:4|-OH:1|Origin:1|0;0;C9H11NO3;No special notes for this compound.
-303.03;1.81288;-OPO3:1|aromatic ring =C<:2|aromatic ring =CH-:4|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|-2;0;C9H10NO6P;No special notes for this compound.
-303.03;1.81288;-OPO3:1|aromatic ring =C<:2|aromatic ring =CH-:4|-CH2-:1|>CH-:1|-COO:1|-NH3:1|Origin:1|-2;0;C9H10NO6P;No special notes for this compound.
NONE;NONE;-O-CO-:1|>CH-:1|-CH2-:2|-NH2:2|aromatic ring =C<:2|aromatic ring =CH-:4|-OH:2|ring -CH<:4|ring -O-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|Origin:1|heteroaromatic:2|0;0;C19H21N6O5R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-831.55;7.83956;ring -CH<:9|ring -O-:2|-OPO3-:1|-O-CO-:1|>C=O:1|-OH:6|-CH2-:24|>CH-:2|-OPO2-:1|ring >C=O:2|ring =CH-:2|-CH3:2|amide:3|-NH-:1|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C43H75N3O20P2;No special notes for this compound.
-812.95;6.9231;ring -CH<:9|ring -O-:2|-OPO3-:1|-O-CO-:1|>C=O:1|-CH2-:13|-OH:5|-CH3:2|-OPO2-:1|>CH-:1|ring >C=O:2|ring =CH-:2|amide:3|-NH-:1|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C31H51N3O19P2;No special notes for this compound.
-783.35;6.65791;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:13|-OPO3-:1|-OPO2-:1|-NH3:1|-O-CO-:1|>CH-:1|-CH3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C29H50N3O18P2;No special notes for this compound.
-53.37;11.4618;=CH-:11|-CH2-:21|=C<:11|-CH3:12|-OPO3-:1|ring -CH<:3|ring -O-:1|ring -CH2-:1|-OH:2|-NH2:1|ring >C<:1|-CH=O:1|Origin:1|-1;0;C61H99NO8P;No special notes for this compound.
-33.59;11.4709;=CH-:11|-CH2-:21|=C<:11|-CH3:12|-OPO3-:1|ring -CH<:4|ring -O-:1|ring -CH2-:1|-OH:2|-NH3:1|Origin:1|0;0;C60H100NO7P;No special notes for this compound.
-33.59;11.4709;=CH-:11|-CH2-:21|=C<:11|-CH3:12|-OPO3-:1|ring -CH<:4|ring -O-:1|ring -CH2-:1|-OH:2|-NH3:1|Origin:1|0;0;C60H100NO7P;No special notes for this compound.
-831.43;16.3247;ring -CH<:10|-O-:2|>CH-:7|ring -O-:2|-CH2-:28|-OPO3-:1|>C=O:7|-CH3:18|-OH:4|-OPO2-:1|=CH-:11|=C<:11|-COO:3|-NH3:1|amide:7|-NH-:7|Origin:1|-4;0;C95H152N8O28P2;No special notes for this compound.
-800.68;6.61347;ring -CH<:9|ring -O-:2|-OPO3-:1|-O-:1|>C=O:1|-CH2-:2|-OH:4|=C<:1|-CH3:1|-OPO2-:1|-COO:1|=CH2:1|ring >C=O:2|ring =CH-:2|amide:3|-NH-:1|ring -N<:1|ring -NH-:1|Origin:1|OCCC:2|-3;0;C20H26N3O19P2;No special notes for this compound.
-756.9;6.47247;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:2|-OPO3-:1|-OPO2-:1|>C=O:1|-CH3:1|amide:3|ring -N<:1|ring -NH-:1|-NH-:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-756.9;6.47247;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:2|-OPO3-:1|-OPO2-:1|>C=O:1|-CH3:1|amide:3|ring -N<:1|ring -NH-:1|-NH-:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-756.9;6.47247;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:2|-OPO3-:1|-OPO2-:1|>C=O:1|-CH3:1|amide:3|ring -N<:1|ring -NH-:1|-NH-:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-756.9;6.47247;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:2|-OPO3-:1|-OPO2-:1|>C=O:1|-CH3:1|amide:3|ring -N<:1|ring -NH-:1|-NH-:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-800.12;6.42481;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:4|-CH2-:1|-OPO3-:1|-OPO2-:1|>C=O:1|-COO:1|-CH3:1|amide:3|ring -N<:1|ring -NH-:1|-NH-:1|Origin:1|OCCC:1|-3;0;C17H22N3O18P2;No special notes for this compound.
-678.6;14.6575;=CH-:11|=C<:11|-CH2-:27|-CH3:17|-OPO2-:1|ring -CH<:5|-O-:1|ring -O-:1|-OPO3-:1|>C=O:6|-OH:2|>CH-:7|-COO:3|-NH3:1|amide:6|-NH-:6|Origin:1|-4;0;C87H139N7O23P2;No special notes for this compound.
-851.04;7.05363;ring -CH<:9|ring -O-:2|-OPO3-:1|-O-:1|>C=O:2|-CH2-:2|-OH:4|>CH-:2|-CH3:3|-OPO2-:1|-COO:1|ring >C=O:2|ring =CH-:2|amide:4|-NH-:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-3;0;C23H33N4O20P2;No special notes for this compound.
-958.02;7.81357;ring -CH<:9|ring -O-:2|-OPO3-:1|-O-:1|>C=O:3|-CH2-:4|-OH:4|>CH-:3|-CH3:3|-OPO2-:1|-COO:2|ring >C=O:2|ring =CH-:2|amide:5|-NH-:3|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-4;0;C28H39N5O23P2;No special notes for this compound.
-820.27;6.50175;ring -CH<:9|ring -O-:2|-OPO3-:1|-O-:1|>C=O:1|-CH2-:2|-OH:4|>CH-:1|-CH3:2|-OPO2-:1|-COO:1|ring >C=O:2|ring =CH-:2|amide:3|-NH-:1|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-3;0;C20H28N3O19P2;No special notes for this compound.
-158.28;11.1392;-OPO2-:1|-OPO3:1|=CH-:11|-CH2-:21|=C<:11|-CH3:12|Origin:1|-2;0;C55H89O7P2;No special notes for this compound.
-158.28;11.1392;-OPO2-:1|-OPO3:1|=CH-:11|-CH2-:21|=C<:11|-CH3:12|Origin:1|-2;0;C55H89O7P2;No special notes for this compound.
49.72;11.1365;=CH-:11|-CH2-:21|=C<:11|-CH3:12|-OPO3:1|Origin:1|-1;0;C55H89O4P;No special notes for this compound.
49.72;11.1365;=CH-:11|-CH2-:21|=C<:11|-CH3:12|-OPO3:1|Origin:1|-1;0;C55H89O4P;No special notes for this compound.
-717.15;5.7278;ring -CH<:7|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:4|-CH2-:1|-OPO3-:1|-OPO2-:1|ring -CH2-:1|-NH3:1|ring >C<:1|-CH=O:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C15H22N3O16P2;No special notes for this compound.
-689.08;5.89863;ring -CH<:8|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:4|-CH2-:1|-OPO3-:1|-OPO2-:1|ring -CH2-:1|-NH3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C14H22N3O15P2;No special notes for this compound.
-717.77;5.7919;ring -CH<:7|ring -O-:2|ring >C=O:3|ring =CH-:2|-OH:4|-CH2-:1|-OPO3-:1|-OPO2-:1|ring -CH2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C14H18N2O16P2;No special notes for this compound.
-605.77;3.77447;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:2|-CH2-:1|-OPO2-:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C9H11N2O12P2;No special notes for this compound.
-756.9;6.47247;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:2|-OPO3-:1|-OPO2-:1|>C=O:1|-CH3:1|amide:3|ring -N<:1|ring -NH-:1|-NH-:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-756.9;6.47247;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:2|-OPO3-:1|-OPO2-:1|>C=O:1|-CH3:1|amide:3|ring -N<:1|ring -NH-:1|-NH-:1|Origin:1|OCCC:1|-2;0;C17H25N3O17P2;No special notes for this compound.
-762.55;6.2395;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:6|-CH2-:2|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-762.55;6.2395;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:6|-CH2-:2|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-762.55;6.2395;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:6|-CH2-:2|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-762.55;6.2395;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:6|-CH2-:2|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-762.55;6.2395;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:6|-CH2-:2|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-762.55;6.2395;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:6|-CH2-:2|-OPO3-:1|-OPO2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-762.31;5.98768;ring -CH<:8|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:6|-CH2-:2|-OPO3-:1|-OPO2-:1|>CH-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-2;0;C15H22N2O17P2;No special notes for this compound.
-805.77;6.17977;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:1|-OPO3-:1|-OPO2-:1|-COO:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-3;0;C15H19N2O18P2;No special notes for this compound.
-805.77;6.17977;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:1|-OPO3-:1|-OPO2-:1|-COO:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-3;0;C15H19N2O18P2;No special notes for this compound.
-805.77;6.17977;ring -CH<:9|ring -O-:2|ring >C=O:2|ring =CH-:2|-OH:5|-CH2-:1|-OPO3-:1|-OPO2-:1|-COO:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-3;0;C15H19N2O18P2;No special notes for this compound.
-1064.55;8.81078;ring -CH<:9|ring -O-:2|-OPO3-:1|-O-:1|>C=O:4|-CH2-:7|-OH:4|>CH-:5|-CH3:3|-OPO2-:1|-COO:3|ring >C=O:2|ring =CH-:2|-NH3:1|amide:6|-NH-:4|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-4;0;C35H51N7O26P2;No special notes for this compound.
-1126.09;10.8633;ring -CH<:9|ring -O-:2|-OPO3-:1|-O-:1|>C=O:6|-CH2-:7|-OH:4|>CH-:7|-CH3:5|-OPO2-:1|-COO:3|ring >C=O:2|ring =CH-:2|-NH3:1|amide:8|-NH-:6|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-4;0;C41H61N9O28P2;No special notes for this compound.
-1095.32;9.79818;ring -CH<:9|ring -O-:2|-OPO3-:1|-O-:1|>C=O:5|-CH2-:7|-OH:4|>CH-:6|-CH3:4|-OPO2-:1|-COO:3|ring >C=O:2|ring =CH-:2|-NH3:1|amide:7|-NH-:5|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-4;0;C38H56N8O27P2;No special notes for this compound.
-397.77;3.76658;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:2|-CH2-:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H11N2O9P;No special notes for this compound.
-397.77;3.76658;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:2|-CH2-:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H11N2O9P;No special notes for this compound.
-397.77;3.76658;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:2|-CH2-:1|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-1;0;C9H11N2O9P;No special notes for this compound.
-309.41;11.723;-CH2-:22|=CH-:11|=C<:11|-CH3:13|-OPO2-:1|ring -CH<:5|ring -O-:1|-OPO3-:1|-OH:3|>C=O:1|amide:1|-NH-:1|Origin:1|-2;0;C63H103NO12P2;No special notes for this compound.
-505.46;12.9868;-CH2-:22|=CH-:11|=C<:11|-CH3:14|-OPO2-:1|ring -CH<:10|ring -O-:2|-OPO3-:1|-OH:4|>C=O:2|-O-:1|-COO:1|amide:2|-NH-:2|Origin:1|-3;0;C71H113N2O18P2;No special notes for this compound.
-622.06;14.9014;-CH2-:22|=CH-:11|=C<:11|-CH3:16|-OPO2-:1|ring -CH<:15|ring -O-:3|-OPO3-:1|-OH:5|>C=O:3|-O-:2|-COO:1|amide:3|-NH-:3|Origin:1|-3;0;C79H126N3O22P2;No special notes for this compound.
-622.06;14.9014;-CH2-:22|=CH-:11|=C<:11|-CH3:16|-OPO2-:1|ring -CH<:15|ring -O-:3|-OPO3-:1|-OH:5|>C=O:3|-O-:2|-COO:1|amide:3|-NH-:3|Origin:1|-3;0;C79H126N3O22P2;No special notes for this compound.
NONE;NONE;unlabeled atoms:28|ring =C<:8|-CH2-:12|-COO:8|Origin:1|heteroaromatic:4|0;0;C40H44N4O16;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. 
-61.07;3.07152;ring >C=O:2|ring =CH-:2|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C4H4N2O2;No special notes for this compound.
-61.07;3.07152;ring >C=O:2|ring =CH-:2|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C4H4N2O2;No special notes for this compound.
-61.07;3.07152;ring >C=O:2|ring =CH-:2|amide:2|ring -NH-:2|Origin:1|OCCC:1|0;0;C4H4N2O2;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.
-163.98;1.94238;>CH-:1|-COO:1|-OH:1|>C=O:1|amide:2|-NH-:1|-NH2:1|Origin:1|-1;0;C3H5N2O4;No special notes for this compound.
-48.7;1;urea:1|0;0;CH4N2O;No special notes for this compound.
-48.7;1;urea:1|0;0;CH4N2O;No special notes for this compound.
-48.7;1;urea:1|0;0;CH4N2O;No special notes for this compound.
-185.27;3.79519;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:3|-CH2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|0;0;C9H12N2O6;No special notes for this compound.
-185.27;3.79519;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:3|-CH2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|0;0;C9H12N2O6;No special notes for this compound.
-185.27;3.79519;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:3|-CH2-:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|0;0;C9H12N2O6;No special notes for this compound.
-813.77;3.79806;ring -CH<:4|ring -O-:1|ring >C=O:2|ring =CH-:2|-OH:2|-CH2-:1|-OPO2-:2|-OPO3:1|amide:2|ring -N<:1|ring -NH-:1|Origin:1|OCCC:1|-3;0;C9H11N2O15P3;No special notes for this compound.
-86.49;0.876121;>CH-:2|-COO:1|-NH3:1|-CH3:2|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-86.49;0.876121;>CH-:2|-COO:1|-NH3:1|-CH3:2|Origin:1|0;0;C5H11NO2;No special notes for this compound.
-86.49;0.876121;>CH-:2|-COO:1|-NH3:1|-CH3:2|Origin:1|0;0;C5H11NO2;No special notes for this compound.
NONE;NONE;-O-CO-:1|>CH-:2|-NH3:1|-CH3:2|ring -CH<:4|-OH:1|ring -O-:1|-CH2-:1|RW:1|ring =CH-:2|two fused rings >C=:2|ring =N-:3|ring -N<:1|ring =C<:1|-NH2:1|Origin:1|heteroaromatic:2|1;0;C15H22N6O4R;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: RW:1|
-27.73;5.34182;two fused rings >C=:2|ring =N-:1|ring >C=O:2|ring -NH-:3|ring =CH-:1|amide:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C5H4N4O2;No special notes for this compound.
-27.73;5.34182;two fused rings >C=:2|ring =N-:1|ring >C=O:2|ring -NH-:3|ring =CH-:1|amide:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C5H4N4O2;No special notes for this compound.
-27.73;5.34182;two fused rings >C=:2|ring =N-:1|ring >C=O:2|ring -NH-:3|ring =CH-:1|amide:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C5H4N4O2;No special notes for this compound.
-572.43;5.57524;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|ring -O-:1|ring =N-:1|ring >C=O:2|-OH:2|-CH2-:1|-OPO2-:1|-OPO3:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|-2;0;C10H11N4O12P2;No special notes for this compound.
-364.43;5.56989;two fused rings >C=:2|ring -N<:1|ring -CH<:4|ring =CH-:1|ring =N-:1|ring >C=O:2|ring -O-:1|-OH:2|-CH2-:1|-OPO3:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C10H11N4O9P;No special notes for this compound.
-364.43;5.56989;two fused rings >C=:2|ring -N<:1|ring -CH<:4|ring =CH-:1|ring =N-:1|ring >C=O:2|ring -O-:1|-OH:2|-CH2-:1|-OPO3:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C10H11N4O9P;No special notes for this compound.
-364.43;5.56989;two fused rings >C=:2|ring -N<:1|ring -CH<:4|ring =CH-:1|ring =N-:1|ring >C=O:2|ring -O-:1|-OH:2|-CH2-:1|-OPO3:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|-1;0;C10H11N4O9P;No special notes for this compound.
-780.43;5.59123;ring -N<:1|two fused rings >C=:2|ring -CH<:4|ring =CH-:1|ring -O-:1|ring =N-:1|ring >C=O:2|-OH:2|-CH2-:1|-OPO2-:2|-OPO3:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|-3;0;C10H11N4O15P3;No special notes for this compound.
-151.93;5.58929;two fused rings >C=:2|ring -N<:1|ring -CH<:4|ring =CH-:1|ring =N-:1|ring >C=O:2|ring -O-:1|-OH:3|-CH2-:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C10H12N4O6;No special notes for this compound.
-151.93;5.58929;two fused rings >C=:2|ring -N<:1|ring -CH<:4|ring =CH-:1|ring =N-:1|ring >C=O:2|ring -O-:1|-OH:3|-CH2-:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C10H12N4O6;No special notes for this compound.
-151.93;5.58929;two fused rings >C=:2|ring -N<:1|ring -CH<:4|ring =CH-:1|ring =N-:1|ring >C=O:2|ring -O-:1|-OH:3|-CH2-:1|amide:2|ring -NH-:2|Origin:1|OCCC:1|heteroaromatic:1|0;0;C10H12N4O6;No special notes for this compound.
-393.5;1.14024;>CH-:2|>C=O:1|-OH:3|-CH2-:2|-OPO3:1|Origin:1|-1;0;C5H9O8P;No special notes for this compound.
-393.5;1.14024;>CH-:2|>C=O:1|-OH:3|-CH2-:2|-OPO3:1|Origin:1|-1;0;C5H9O8P;No special notes for this compound.
-180.06;2.7387;ring -CH<:4|-OH:4|ring -CH2-:1|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.06;2.7387;ring -CH<:4|-OH:4|ring -CH2-:1|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.06;2.7387;ring -CH<:4|-OH:4|ring -CH2-:1|ring -O-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.95;2.44897;ring >C<:1|ring -CH<:2|ring -O-:1|-CH2-:1|-OH:4|ring -CH2-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.95;2.44897;ring >C<:1|ring -CH<:2|ring -O-:1|-CH2-:1|-OH:4|ring -CH2-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.95;2.44897;ring >C<:1|ring -CH<:2|ring -O-:1|-CH2-:1|-OH:4|ring -CH2-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
-180.95;2.44897;ring >C<:1|ring -CH<:2|ring -O-:1|-CH2-:1|-OH:4|ring -CH2-:1|Origin:1|0;0;C5H10O5;No special notes for this compound.
NONE;NONE;Zn:1|2;0;Zn;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Zn:1|
NONE;NONE;Zn:1|2;0;Zn;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Zn:1|
NONE;NONE;Zn:1|2;0;Zn;Formation energy not estimated due to the presence of the following structural groups with unknown group contribution energies: Zn:1|
