Smiles,InChI,Formula,Multiplicity,Charge,Reference Enthalpy,Calculated Enthalpy,Corrected Enthalpy,Source
[O-]F,InChI=1S/FO/c1-2/q-1,FO,1,-1,-25.975,-25.110,-25.693,ATcT
CCCCS,"InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3",C4H10S,1,0,-21.104,-22.743,-21.360,CCCBDB
[O]O,InChI=1S/HO2/c1-2/h1H,HO2,2,0,2.918,3.398,2.615,ATcT
C1=CC1,"InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2",C3H4,1,0,67.784,68.531,68.231,ATcT
[O-][N+](=O)[N+](=O)[O-],InChI=1S/N2O4/c3-1(4)2(5)6,N2O4,1,0,2.593,3.846,3.191,ATcT
OO,InChI=1S/H2O2/c1-2/h1-2H,H2O2,1,0,-32.380,-31.601,-32.435,ATcT
CCCS,"InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3",C3H8S,1,0,-16.391,-17.581,-16.212,CCCBDB
[NH2],InChI=1S/H2N/h1H2,H2N,2,0,44.460,44.770,43.975,ATcT
COCOC,"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",C3H8O2,1,0,-83.222,-84.594,-84.113,CCCBDB
CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",C2H6O,1,0,-56.080,-56.161,-56.067,ATcT
C=CC(=C)C,"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",C5H8,1,0,18.031,18.959,18.371,ATcT
CC(Cl)Cl,"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3",C2H4Cl2,1,0,-31.678,-33.807,-32.253,ATcT
FCl,InChI=1S/ClF/c1-2,ClF,1,0,-13.317,-13.965,-13.317,ATcT
[CH]=N,InChI=1S/CH2N/c1-2/h1-2H,CH2N,2,0,65.062,70.057,68.983,ATcT
N#CCCC#N,InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2,C4H4N2,1,0,50.110,51.184,50.659,CCCBDB
ClC(Cl)(Cl)Cl,"InChI=1S/CCl4/c2-1(3,4)5",CCl4,1,0,-22.866,-25.208,-22.169,ATcT
CC(C)C,"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3",C4H10,1,0,-32.208,-32.134,-32.051,ATcT
C=[CH-],"InChI=1S/C2H3/c1-2/h1H,2H2/q-1",C2H3,1,-1,55.590,56.101,55.803,ATcT
[O-]N=O,,NO2,1,-1,-44.321,-43.216,-44.056,ATcT
COCC#N,"InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3",C3H5NO,1,0,-8.521,-8.372,-8.402,CCCBDB
C1COCCO1,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,C4H8O2,1,0,-75.359,-76.086,-75.617,CCCBDB
OC#N,InChI=1S/CHNO/c2-1-3/h3H,CHNO,1,0,-3.564,-2.801,-3.026,ATcT
C#CC,"InChI=1S/C3H4/c1-3-2/h1H,2H3",C3H4,1,0,44.398,45.353,44.593,ATcT
[OH-],,HO,1,-1,-33.238,-31.912,-31.963,ATcT
[O-]C1=CC=CC=C1,,C6H5O,1,-1,-38.614,-37.073,-37.926,ATcT
[CH]=CC,"InChI=1S/C3H5/c1-3-2/h1,3H,2H3",C3H5,2,0,63.862,64.214,63.931,ATcT
Cc1ccno1,"InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3",C4H5NO,1,0,8.141,9.089,8.175,CCCBDB
CC,InChI=1S/C2H6/c1-2/h1-2H3,C2H6,1,0,-20.067,-20.107,-20.052,ATcT
C1COC1,InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2,C3H6O,1,0,-19.240,-19.149,-18.901,CCCBDB
C=C=[CH-],"InChI=1S/C3H3/c1-3-2/h1H,2H2/q-1",C3H3,1,-1,62.725,64.586,63.960,ATcT
F[C]F,InChI=1S/CF2/c2-1-3,CF2,1,0,-46.240,-47.916,-46.953,ATcT
S=C=S,InChI=1S/CS2/c2-1-3,CS2,1,0,27.868,26.016,25.101,CATCH
SCCCCS,"InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2",C4H10S2,1,0,-12.079,-14.846,-12.164,CCCBDB
CCF,"InChI=1S/C2H5F/c1-2-3/h2H2,1H3",C2H5F,1,0,-65.026,-65.568,-65.042,ATcT
CC#CC,InChI=1S/C4H6/c1-3-4-2/h1-2H3,C4H6,1,0,34.892,36.461,35.716,ATcT
C[CH]O,"InChI=1S/C2H5O/c1-2-3/h2-3H,1H3",C2H5O,2,0,-13.248,-13.193,-13.109,ATcT
O=[C]O,"InChI=1S/CHO2/c2-1-3/h(H,2,3)",CHO2,2,0,-44.015,-42.597,-42.560,ATcT
[N-]=[N+]=O,InChI=1S/N2O/c1-2-3,N2O,1,0,19.733,19.955,19.321,ATcT
[CH],InChI=1S/CH/h1H,CH,2,0,142.483,141.040,141.050,ATcT
[SH],InChI=1S/HS/h1H,HS,2,0,33.908,34.184,35.084,Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion
C=[C]C,"InChI=1S/C3H5/c1-3-2/h1H2,2H3",C3H5,2,0,60.339,60.807,60.524,ATcT
CCCC,"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3",C4H10,1,0,-30.105,-30.511,-30.428,ATcT
[NH2-],InChI=1S/H2N/h1H2/q-1,H2N,1,-1,26.773,28.979,28.184,ATcT
NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,C2H8N2,1,0,-4.070,-3.690,-5.036,CCCBDB
[C-]#CC,InChI=1S/C3H3/c1-3-2/h1H3/q-1,C3H3,1,-1,62.376,63.163,62.393,ATcT
C=C(C)C,"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3",C4H8,1,0,-4.092,-3.511,-3.770,ATcT
[C]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H,C6H5,2,0,80.504,81.479,80.526,ATcT
[C]F,InChI=1S/CF/c1-2,CF,2,0,58.972,57.379,57.861,ATcT
CC[O-],"InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1",C2H5O,1,-1,-42.612,-42.351,-42.207,ATcT
FC(F)(F)F,"InChI=1S/CF4/c2-1(3,4)5",CF4,1,0,-223.086,-224.942,-223.016,ATcT
[CH-]=C=O,InChI=1S/C2HO/c1-2-3/h1H/q-1,C2HO,1,-1,-11.295,-9.715,-10.045,ATcT
O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,C6H10O,1,0,-55.234,-54.749,-54.696,CCCBDB
[CH]=C,"InChI=1S/C2H3/c1-2/h1H,2H2",C2H3,2,0,70.970,71.269,70.971,ATcT
N#CCC#N,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,C3H2N2,1,0,63.647,62.433,61.893,CCCBDB
CN(C(=S)N(C)C)C,InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3,C5H12N2S,1,0,10.731,10.537,10.828,CATCH
N=C=O,InChI=1S/CHNO/c2-1-3/h2H,CHNO,1,0,-28.403,-27.540,-28.636,ATcT
[H][H],InChI=1S/H2/h1H,H2,1,0,0.000,0.009,0.000,ATcT
CC(C(=O)N)C,"InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)",C4H9NO,1,0,-67.543,-66.958,-67.608,CCCBDB
[NH],InChI=1S/HN/h1H,HN,3,0,85.753,85.172,84.775,ATcT
c1scnc1C#N,InChI=1S/C4H2N2S/c5-1-4-2-7-3-6-4/h2-3H,C4H2N2S,1,0,70.220,70.530,70.177,CATCH
ClN=O,InChI=1S/ClNO/c1-2-3,ClNO,1,0,12.559,13.200,12.983,ATcT
CCCCCCC,"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",C7H16,1,0,-44.833,-45.393,-45.267,ATcT
CCC1=CC=CC=C1,"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",C8H10,1,0,7.103,7.958,7.044,ATcT
C=[N],InChI=1S/CH2N/c1-2/h1H2,CH2N,2,0,56.955,57.422,56.755,ATcT
SCCC(C)C,"InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",C5H12S,1,0,-27.400,-29.164,-27.768,CCCBDB
N[NH],"InChI=1S/H3N2/c1-2/h1H,2H2",H3N2,2,0,53.604,54.696,54.531,ATcT
C#CF,InChI=1S/C2HF/c1-2-3/h1H,C2HF,1,0,25.239,25.088,24.786,ATcT
O=S=O,InChI=1S/O2S/c1-3-2,O2S,1,0,-70.939,-72.889,-71.043,CCCBDB
CCC(C)Cl,"InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",C4H9Cl,1,0,-39.833,-41.297,-40.465,CCCBDB
c1cccs1,InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H,C4H4S,1,0,27.462,26.578,26.774,CATCH
N=[N],InChI=1S/HN2/c1-2/h1H,HN2,2,0,59.572,60.199,59.972,ATcT
FOOF,InChI=1S/F2O2/c1-3-4-2,F2O2,1,0,7.545,9.636,7.739,ATcT
CC1CO1,"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",C3H6O,1,0,-22.400,-22.262,-22.013,CCCBDB
C=[O+][O-],InChI=1S/CH2O2/c1-3-2/h1H2,CH2O2,1,0,25.072,26.077,25.353,ATcT
[O]N=O,InChI=1S/NO2/c2-1-3,NO2,2,0,8.138,8.966,8.125,ATcT
[C-]#N,InChI=1S/CN/c1-2/q-1,CN,1,-1,16.073,16.538,16.264,ATcT
Cl[CH]Cl,InChI=1S/CHCl2/c2-1-3/h1H,CHCl2,2,0,21.537,20.019,21.548,ATcT
COS(=O)OC,InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3,C2H6O3S,1,0,-115.500,-113.838,-113.030,CCCBDB
C=COC=C,"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",C4H6O,1,0,-3.031,-2.349,-2.745,CCCBDB
ClCCl,InChI=1S/CH2Cl2/c2-1-3/h1H2,CH2Cl2,1,0,-22.565,-23.852,-22.313,ATcT
[O-][N+]#C,InChI=1S/CHNO/c1-2-3/h1H,CHNO,1,0,40.502,41.495,41.195,ATcT
C1CCS1,InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2,C3H6S,1,0,14.603,13.594,14.460,CCCBDB
c1ccn[nH]1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",C3H4N2,1,0,42.878,43.715,43.456,CCCBDB
CCCCCCCC,"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",C8H18,1,0,-49.783,-50.599,-50.459,ATcT
Cc1ccon1,"InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3",C4H5NO,1,0,8.521,9.965,9.051,CCCBDB
CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",C2H4O2,1,0,-103.401,-102.925,-102.863,ATcT
OCCO,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",C2H6O2,1,0,-93.078,-93.311,-93.179,ATcT
C[C](C)C,InChI=1S/C4H9/c1-4(2)3/h1-3H3,C4H9,2,0,11.984,13.004,13.077,ATcT
SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",C2H6S2,1,0,-2.230,-5.117,-2.464,CCCBDB
C=C=CC,"InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3",C4H6,1,0,38.791,39.582,38.980,CCCBDB
OOO,InChI=1S/H2O3/c1-3-2/h1-2H,H2O3,1,0,-21.642,-20.742,-22.309,ATcT
C1CCCS1,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,C4H8S,1,0,-8.150,-9.189,-8.308,CATCH
O=C[O-],,CHO2,1,-1,-111.508,-111.557,-111.459,ATcT
OON=O,InChI=1S/HNO3/c2-1-4-3/h3H,HNO3,1,0,-3.475,-2.522,-4.146,ATcT
[S][S],InChI=1S/S2/c1-2,S2,3,0,30.736,31.022,31.163,NIST Chemistry WebBook
O=[N+]=O,InChI=1S/NO2/c2-1-3/q+1,NO2,1,1,229.020,228.955,227.347,ATcT
c1ncn[nH]1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",C2H3N3,1,0,46.056,47.257,46.741,CCCBDB
[O-][N+](=O)c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,C6H5NO2,1,0,16.379,16.364,14.675,CCCBDB
[C-]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1,C6H5,1,-1,55.213,55.962,55.010,ATcT
C1CC1,InChI=1S/C3H6/c1-2-3-1/h1-3H2,C3H6,1,0,12.818,13.462,13.504,ATcT
[CH]O,InChI=1S/CH2O/c1-2/h1-2H,CH2O,1,0,26.035,25.410,25.469,ATcT
NCC(C)C,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",C4H11N,1,0,-23.571,-23.152,-23.770,CCCBDB
FC1=CC=CC(F)=C1,InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H,C6H4F2,1,0,-73.901,-72.899,-72.899,CCCBDB
ClCCCl,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,C2H4Cl2,1,0,-31.174,-33.731,-32.178,ATcT
CC(C)(C)C,"InChI=1S/C5H12/c1-5(2,3)4/h1-4H3",C5H12,1,0,-40.050,-40.204,-40.107,ATcT
C=C(Cl)Cl,InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,C2H2Cl2,1,0,0.698,-0.581,0.630,ATcT
CCCl,"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",C2H5Cl,1,0,-26.620,-27.490,-26.686,ATcT
CS(=O)C,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,C2H6OS,1,0,-36.162,-38.031,-36.229,CATCH
O=S(=O)=O,InChI=1S/O3S/c1-4(2)3,O3S,1,0,-94.622,-97.321,-94.552,CCCBDB
ClC#CCl,InChI=1S/C2Cl2/c3-1-2-4,C2Cl2,1,0,55.782,55.233,55.958,ATcT
CCC,"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",C3H8,1,0,-25.103,-25.050,-24.981,ATcT
N=O,InChI=1S/HNO/c1-2/h1H,HNO,1,0,25.564,25.870,24.668,ATcT
CF,InChI=1S/CH3F/c1-2/h1H3,CH3F,1,0,-56.279,-56.785,-56.273,ATcT
[Cl][Cl],InChI=1S/Cl2/c1-2,Cl2,1,0,0.000,0.014,0.000,ATcT
C#C,InChI=1S/C2H2/c1-2/h1-2H,C2H2,1,0,54.558,55.451,54.677,ATcT
CC=CC,"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3",C4H8,1,0,-2.706,-2.340,-2.599,ATcT
[CH]1C=C1,InChI=1S/C3H3/c1-2-3-1/h1-3H,C3H3,2,0,116.076,116.622,116.312,ATcT
CCC(CS)C,"InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3",C5H12S,1,0,-27.421,-29.099,-27.702,CCCBDB
C1C2CC3CC1CC(C2)C3,"InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2",C10H16,1,0,-31.812,-32.803,-32.714,Cioslowski
CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",CH5N,1,0,-5.191,-4.462,-5.122,ATcT
FC#CF,InChI=1S/C2F2/c3-1-2-4,C2F2,1,0,1.336,0.956,1.125,ATcT
CCCCC,"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",C5H12,1,0,-34.986,-35.204,-35.107,ATcT
[C]=C=C,InChI=1S/C3H2/c1-3-2/h1H2,C3H2,1,0,132.784,132.644,132.007,ATcT
COC(C)C,"InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3",C4H10O,1,0,-60.239,-60.441,-60.152,CCCBDB
COC1=CC=CC=C1,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",C7H8O,1,0,-18.329,-16.035,-16.758,CCCBDB
Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",C6H6S,1,0,26.864,26.512,26.869,CATCH
[CH]=C=O,InChI=1S/C2HO/c1-2-3/h1H,C2HO,2,0,42.565,43.066,42.736,ATcT
CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",C3H8O,1,0,-65.241,-65.326,-65.218,ATcT
C=C=C,InChI=1S/C3H4/c1-3-2/h1-2H2,C3H4,1,0,45.385,46.274,45.658,ATcT
CC(F)F,"InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3",C2H4F2,1,0,-120.167,-121.172,-120.175,ATcT
O=S=S,InChI=1S/OS2/c1-3-2,OS2,1,0,-13.394,-13.332,-13.394,CCCBDB
O=CC=O,InChI=1S/C2H2O2/c3-1-2-4/h1-2H,C2H2O2,1,0,-50.801,-51.387,-51.397,ATcT
C1CCCCC1,InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,C6H12,1,0,-29.446,-29.419,-29.334,ATcT
Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",C4H5NS,1,0,26.709,25.791,25.743,CCCBDB
CC(S)(C)C,"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3",C4H10S,1,0,-25.989,-27.611,-26.228,CCCBDB
NC1CCC1,"InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2",C4H9N,1,0,9.799,10.423,9.779,CCCBDB
SCC(C)(C)C,"InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3",C5H12S,1,0,-30.760,-32.329,-30.932,CCCBDB
O=CCl,InChI=1S/CHClO/c2-1-3/h1H,CHClO,1,0,-43.781,-45.015,-44.257,ATcT
C=C=O,InChI=1S/C2H2O/c1-2-3/h1H2,C2H2O,1,0,-11.589,-11.089,-11.408,ATcT
C=COCC,"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3",C4H8O,1,0,-33.499,-33.487,-33.541,CCCBDB
CC(=O)C(C)C,"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",C5H10O,1,0,-62.756,-62.676,-62.611,CCCBDB
S=C1SCCS1,InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2,C3H4S3,1,0,22.419,25.726,26.939,CATCH
CCCCCS,"InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3",C5H12S,1,0,-26.489,-27.953,-26.556,CCCBDB
C1=CCCCC1,"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",C6H10,1,0,-1.033,-0.729,-0.986,CCCBDB
C[O],InChI=1S/CH3O/c1-2/h1H3,CH3O,2,0,5.167,4.759,4.889,ATcT
O=C(Cl)Cl,InChI=1S/CCl2O/c2-1(3)4,CCl2O,1,0,-52.373,-54.356,-52.848,ATcT
FC#N,InChI=1S/CFN/c2-1-3,CFN,1,0,2.177,1.659,1.867,ATcT
CCCC1=CC=CC=C1,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",C9H12,1,0,1.869,2.598,1.698,CCCBDB
[C]C#C,InChI=1S/C3H/c1-3-2/h1H,C3H,2,0,172.631,172.782,171.992,ATcT
[NH4+],,H4N,1,1,150.987,151.548,149.958,ATcT
[CH]Cl,InChI=1S/CHCl/c1-2/h1H,CHCl,1,0,76.606,75.249,76.019,ATcT
[C+]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q+1,C6H5,1,1,271.432,272.057,271.104,ATcT
[CH-]=O,InChI=1S/CHO/c1-2/h1H/q-1,CHO,1,-1,2.873,3.209,3.208,ATcT
CSC(C)C,"InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3",C4H10S,1,0,-21.429,-22.833,-21.925,CCCBDB
C[CH2],"InChI=1S/C2H5/c1-2/h1H2,2H3",C2H5,2,0,28.650,29.103,29.147,ATcT
[O-][O+]=O,InChI=1S/O3/c1-3-2,O3,1,0,33.875,37.310,33.875,ATcT
Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",C6H7N,1,0,20.801,22.436,20.793,CCCBDB
CC(=S)N,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",C2H5NS,1,0,3.035,3.938,2.815,CATCH
Cl,InChI=1S/ClH/h1H,ClH,1,0,-22.030,-22.406,-22.030,ATcT
O,InChI=1S/H2O/h1H2,H2O,1,0,-57.802,-57.444,-57.545,ATcT
C1CC=CS1,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2",C4H6S,1,0,21.678,18.381,18.919,CATCH
C=CO,"InChI=1S/C2H4O/c1-2-3/h2-3H,1H2",C2H4O,1,0,-29.625,-29.407,-29.656,ATcT
FCCF,InChI=1S/C2H4F2/c3-1-2-4/h1-2H2,C2H4F2,1,0,-107.043,-108.120,-107.123,ATcT
C=[O+],InChI=1S/CH2O/c1-2/h1H2/q+1,CH2O,2,1,224.969,224.485,224.493,ATcT
C=C(F)F,InChI=1S/C2H2F2/c1-2(3)4/h1H2,C2H2F2,1,0,-83.810,-84.068,-83.413,ATcT
CCC(CN)N,"InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3",C4H12N2,1,0,-17.579,-16.668,-17.986,CCCBDB
NC(=S)N,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",CH4N2S,1,0,5.473,6.041,4.203,CCCBDB
[CH2]O,"InChI=1S/CH3O/c1-2/h2H,1H2",CH3O,2,0,-4.015,-3.936,-3.867,ATcT
O=C=O,InChI=1S/CO2/c2-1-3,CO2,1,0,-94.043,-94.208,-94.232,ATcT
OOCl,InChI=1S/ClHO2/c1-3-2/h2H,ClHO2,1,0,-0.320,-0.317,-0.591,ATcT
[OH],InChI=1S/HO/h1H,HO,2,0,8.958,8.818,8.767,ATcT
[O-][N+](=O)C,InChI=1S/CH3NO2/c1-2(3)4/h1H3,CH3NO2,1,0,-17.866,-16.914,-17.620,ATcT
[O-][N+](=O)OC,InChI=1S/CH3NO3/c1-5-2(3)4/h1H3,CH3NO3,1,0,-29.159,-28.706,-29.452,CCCBDB
O=N[N+](=O)[O-],InChI=1S/N2O3/c3-1-2(4)5,N2O3,1,0,20.705,21.111,20.492,CCCBDB
NCC(N)C,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",C3H10N2,1,0,-12.830,-12.345,-13.677,CCCBDB
CC(C)C(C)C,"InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",C6H14,1,0,-42.495,-41.926,-41.815,CCCBDB
CCCOC,"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3",C4H10O,1,0,-56.888,-57.537,-57.248,CCCBDB
C=CC,"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3",C3H6,1,0,4.775,5.080,4.807,ATcT
SC1CCCC1,"InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2",C5H10S,1,0,-11.420,-12.955,-11.585,CCCBDB
[CH3+],InChI=1S/CH3/h1H3/q+1,CH3,1,1,261.781,260.758,260.789,ATcT
C[NH],"InChI=1S/CH4N/c1-2/h2H,1H3",CH4N,2,0,42.199,42.952,42.690,ATcT
C1CCCSC1,InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2,C5H10S,1,0,-15.177,-16.524,-15.629,CATCH
NO,"InChI=1S/H3NO/c1-2/h2H,1H2",H3NO,1,0,-10.425,-9.564,-10.446,ATcT
CN[CH2],"InChI=1S/C2H6N/c1-3-2/h3H,1H2,2H3",C2H6N,2,0,36.114,37.077,36.939,ATcT
CCC=O,"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3",C3H6O,1,0,-44.646,-45.074,-45.037,ATcT
[N-]=C,InChI=1S/CH2N/c1-2/h1H2/q-1,CH2N,1,-1,45.165,46.898,46.231,ATcT
OF,InChI=1S/FHO/c1-2/h2H,FHO,1,0,-20.865,-20.366,-20.999,ATcT
C[O-],InChI=1S/CH3O/c1-2/h1H3/q-1,CH3O,1,-1,-31.121,-30.791,-30.661,ATcT
ClS(=O)(=O)Cl,"InChI=1S/Cl2O2S/c1-5(2,3)4",Cl2O2S,1,0,-84.799,-87.939,-84.799,CCCBDB
[O]C1=CC=CC=C1,InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H,C6H5O,2,0,13.403,14.449,13.596,ATcT
O=C(F)F,InChI=1S/CF2O/c2-1(3)4,CF2O,1,0,-144.957,-145.991,-145.040,ATcT
CCOCC#N,"InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3",C4H7NO,1,0,-16.611,-16.733,-16.748,CCCBDB
COC=O,"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3",C2H4O2,1,0,-85.511,-86.173,-85.945,ATcT
CC=O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",C2H4O,1,0,-39.541,-39.736,-39.714,ATcT
C1OO1,InChI=1S/CH2O2/c1-2-3-1/h1H2,CH2O2,1,0,0.425,0.981,0.469,ATcT
Cn1cccc1,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",C5H7N,1,0,24.651,25.897,25.619,CCCBDB
COC,InChI=1S/C2H6O/c1-3-2/h1-2H3,C2H6O,1,0,-43.987,-44.297,-44.036,ATcT
n1cncnc1,InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H,C3H3N3,1,0,53.984,54.746,53.028,CCCBDB
CCC(C)O,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",C4H10O,1,0,-69.957,-70.420,-70.298,CCCBDB
[O-]O,,HO2,1,-1,-21.876,-20.571,-21.355,ATcT
S=c1sc2c(s1)cccc2,InChI=1S/C7H4S3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,C7H4S3,1,0,57.839,57.362,57.578,CATCH
[C-]#[O+],InChI=1S/CO/c1-2,CO,1,0,-26.415,-27.631,-26.415,ATcT
SCC(C)C,"InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3",C4H10S,1,0,-23.059,-24.462,-23.079,CCCBDB
FF,InChI=1S/F2/c1-2,F2,1,0,0.000,0.704,0.000,ATcT
CC(C(C)C)S,"InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3",C5H12S,1,0,-28.910,-30.832,-29.435,CCCBDB
[CH]=C=[CH],InChI=1S/C3H2/c1-3-2/h1-2H,C3H2,3,0,130.588,130.624,129.988,ATcT
O=C(O)O,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)",CH2O3,1,0,-146.489,-146.444,-146.358,ATcT
O=C=S,InChI=1S/COS/c2-1-3,COS,1,0,-33.939,-34.507,-34.976,CATCH
O=[C+]O,"InChI=1S/CHO2/c2-1-3/h(H,2,3)/q+1",CHO2,1,1,142.830,142.293,142.331,ATcT
O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",CH2O2,1,0,-90.430,-90.563,-90.516,ATcT
C=CCC,"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3",C4H8,1,0,-0.022,0.501,0.241,ATcT
C1=CCC1,"InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2",C4H6,1,0,38.179,38.878,38.592,ATcT
[C]#N,InChI=1S/CN/c1-2,CN,2,0,105.160,105.531,105.257,ATcT
CC(N)(C)C,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",C4H11N,1,0,-28.848,-28.389,-29.007,CCCBDB
O=CF,InChI=1S/CHFO/c2-1-3/h1H,CHFO,1,0,-91.355,-92.088,-91.608,ATcT
N#CC#CC#N,InChI=1S/C4N2/c5-3-1-2-4-6,C4N2,1,0,127.500,129.691,128.337,CCCBDB
[CH3],InChI=1S/CH3/h1H3,CH3,2,0,34.994,34.981,35.011,ATcT
[CH2]CC,"InChI=1S/C3H7/c1-3-2/h1,3H2,2H3",C3H7,2,0,24.109,24.287,24.346,ATcT
CCCC(=O)N,"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)",C4H9NO,1,0,-66.723,-65.958,-66.607,CCCBDB
CCS,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",C2H6S,1,0,-11.066,-12.368,-11.013,CATCH
ClOOCl,InChI=1S/Cl2O2/c1-3-4-2,Cl2O2,1,0,31.386,30.590,30.876,ATcT
C1=COCCC1,"InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2",C5H8O,1,0,-26.962,-27.861,-27.927,CCCBDB
[O]OF,InChI=1S/FO2/c1-3-2,FO2,2,0,5.997,7.887,6.572,ATcT
SCCCS,"InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2",C3H8S2,1,0,-7.130,-10.323,-7.655,CCCBDB
OCCCl,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",C2H5ClO,1,0,-63.757,-64.211,-63.367,ATcT
[O]C#N,InChI=1S/CNO/c2-1-3,CNO,2,0,30.473,30.844,30.671,ATcT
[CH2]C=C,"InChI=1S/C3H5/c1-3-2/h3H,1-2H2",C3H5,2,0,40.110,40.574,40.290,ATcT
C=CC1=CC=CC=C1,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",C8H8,1,0,35.452,36.743,35.486,ATcT
N=N,InChI=1S/H2N2/c1-2/h1-2H,H2N2,1,0,47.789,48.480,47.856,ATcT
COO,"InChI=1S/CH4O2/c1-3-2/h2H,1H3",CH4O2,1,0,-30.557,-30.035,-30.688,ATcT
ClOCl,InChI=1S/Cl2O/c1-3-2,Cl2O,1,0,18.635,17.692,18.711,ATcT
[CH2],InChI=1S/CH2/h1H2,CH2,3,0,93.592,93.175,93.195,ATcT
CC=NO,"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3",C2H5NO,1,0,-5.390,-4.448,-5.188,CCCBDB
CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,C3H9N,1,0,-6.618,-5.735,-5.330,ATcT
CCCO,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",C3H8O,1,0,-61.013,-61.096,-60.988,ATcT
N,InChI=1S/H3N/h1H3,H3N,1,0,-10.888,-10.042,-11.234,ATcT
CSSC,InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,C2H6S2,1,0,-5.784,-7.153,-6.133,CATCH
Cl[C]Cl,InChI=1S/CCl2/c2-1-3,CCl2,1,0,55.131,52.932,54.451,ATcT
C=C(CC)CC,"InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3",C6H12,1,0,-13.401,-12.884,-13.115,CCCBDB
O=C1CCCO1,InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,C4H6O2,1,0,-87.596,-88.379,-88.148,CCCBDB
[CH2-]C=O,"InChI=1S/C2H3O/c1-2-3/h2H,1H2/q-1",C2H3O,1,-1,-38.391,-37.404,-37.392,ATcT
S1CC=CC1,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2",C4H6S,1,0,20.770,18.995,19.533,CATCH
C1=CC=1,InChI=1S/C3H2/c1-2-3-1/h1-2H,C3H2,1,0,118.573,118.301,117.659,ATcT
C[CH]CC,"InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3",C4H9,2,0,15.636,16.698,16.770,ATcT
c1ccc(cc1)[CH2-],"InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2/q-1",C7H7,1,-1,29.422,31.016,30.077,ATcT
F,InChI=1S/FH/h1H,FH,1,0,-65.183,-65.322,-65.183,ATcT
C=CF,"InChI=1S/C2H3F/c1-2-3/h2H,1H2",C2H3F,1,0,-34.042,-34.083,-33.899,ATcT
CC1CSCC1,"InChI=1S/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3",C5H10S,1,0,-14.469,-16.212,-15.317,CCCBDB
C,InChI=1S/CH4/h1H4,CH4,1,0,-17.812,-17.682,-17.641,ATcT
C1CCCNC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",C5H11N,1,0,-11.269,-11.107,-11.218,CCCBDB
NC1CCCC1,"InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2",C5H11N,1,0,-13.112,-13.020,-13.649,CCCBDB
[CH2]N,InChI=1S/CH4N/c1-2/h1-2H2,CH4N,2,0,35.626,36.454,35.784,ATcT
CC(=O)C(C)=O,InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,C4H6O2,1,0,-78.095,-78.392,-78.373,ATcT
[CH2]CCC,"InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3",C4H9,2,0,19.125,19.064,19.137,ATcT
CCS(=O)CC,"InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3",C4H10OS,1,0,-49.140,-49.856,-48.026,CATCH
CCS(=O)CC=C,"InChI=1S/C5H10OS/c1-3-5-7(6)4-2/h3H,1,4-5H2,2H3",C5H10OS,1,0,-24.785,-24.164,-22.662,CATCH
CCC(C)C,"InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",C5H12,1,0,-36.642,-36.630,-36.533,ATcT
[CH+]=O,InChI=1S/CHO/c1-2/h1H/q+1,CHO,1,1,197.710,196.651,196.649,ATcT
CS,"InChI=1S/CH4S/c1-2/h2H,1H3",CH4S,1,0,-5.459,-6.292,-4.952,CCCBDB
O=C1CCCS1,InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2,C4H6OS,1,0,-46.891,-42.241,-41.392,CCCBDB
CSC,InChI=1S/C2H6S/c1-3-2/h1-2H3,C2H6S,1,0,-8.963,-10.085,-9.206,CATCH
[CH]C,"InChI=1S/C2H4/c1-2/h1H,2H3",C2H4,3,0,84.680,84.527,84.561,ATcT
CCl,InChI=1S/CH3Cl/c1-2/h1H3,CH3Cl,1,0,-19.622,-20.393,-19.603,ATcT
O=CC1=CC=CC=C1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,C7H6O,1,0,-8.848,-8.204,-9.164,ATcT
N#CC1CC1,"InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2",C4H5N,1,0,43.666,45.778,45.530,CCCBDB
[O-][N+](=O)O[N+](=O)[O-],InChI=1S/N2O5/c3-1(4)7-2(5)6,N2O5,1,0,3.547,3.969,2.215,ATcT
CC1CCCS1,"InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3",C5H10S,1,0,-15.270,-16.599,-15.704,CCCBDB
N#[NH+],,HN2,1,1,248.310,247.327,247.573,ATcT
ClC(Cl)Cl,InChI=1S/CHCl3/c2-1(3)4/h1H,CHCl3,1,0,-24.460,-26.205,-23.916,ATcT
C#CC#C,InChI=1S/C4H2/c1-3-4-2/h1-2H,C4H2,1,0,109.959,111.238,109.664,ATcT
C1C2CC12,"InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2",C4H6,1,0,51.900,54.377,54.408,CCCBDB
[OH3+],,H3O,1,1,143.186,143.378,143.226,ATcT
c1cccnc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,C5H5N,1,0,33.552,34.523,33.322,CCCBDB
CCC(S)C,"InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3",C4H10S,1,0,-22.971,-24.759,-23.376,CCCBDB
CC(=O)Cl,InChI=1S/C2H3ClO/c1-2(3)4/h1H3,C2H3ClO,1,0,-57.732,-58.598,-57.826,ATcT
C[CH]C,"InChI=1S/C3H7/c1-3-2/h3H,1-2H3",C3H7,2,0,21.076,21.367,21.426,ATcT
[S][O],InChI=1S/OS/c1-2,OS,3,0,1.200,0.397,0.209,Thermochemistry and Kinetics of Sulfur-Containing Molecules and Radicals
CON=O,InChI=1S/CH3NO2/c1-4-2-3/h1H3,CH3NO2,1,0,-16.099,-14.631,-15.341,ATcT
[O]Cl,InChI=1S/ClO/c1-2,ClO,2,0,24.311,24.724,25.234,ATcT
FC(F)F,InChI=1S/CHF3/c2-1(3)4/h1H,CHF3,1,0,-166.286,-167.943,-166.488,ATcT
F[C](F)F,InChI=1S/CF3/c2-1(3)4,CF3,2,0,-111.812,-113.081,-111.636,ATcT
C#CCl,InChI=1S/C2HCl/c1-2-3/h1H,C2HCl,1,0,54.708,54.124,54.099,ATcT
NC(=S)C(=S)N,"InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",C2H4N2S2,1,0,19.837,23.748,21.446,CCCBDB
C1CCC1,InChI=1S/C4H8/c1-2-4-3-1/h1-4H2,C4H8,1,0,6.649,6.509,6.566,ATcT
CC1=CCCC1,"InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3",C6H10,1,0,-0.860,-0.473,-0.730,CCCBDB
N[CH2+],InChI=1S/CH4N/c1-2/h1-2H2/q+1,CH4N,1,1,179.632,179.674,179.004,ATcT
O=[C]Cl,InChI=1S/CClO/c2-1-3,CClO,2,0,-4.904,-5.817,-5.069,ATcT
C1CO1,InChI=1S/C2H4O/c1-2-3-1/h1-2H2,C2H4O,1,0,-12.560,-12.433,-12.198,ATcT
OS(=O)(=O)O,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",H2O4S,1,0,-175.127,-176.809,-175.441,CCCBDB
FOF,InChI=1S/F2O/c1-3-2,F2O,1,0,5.868,6.481,5.316,ATcT
ON=O,"InChI=1S/HNO2/c2-1-3/h(H,2,3)",HNO2,1,0,-18.921,-17.913,-18.804,ATcT
O=NN=O,InChI=1S/N2O2/c3-1-2-4,N2O2,1,0,40.899,44.680,44.098,ATcT
[O]C=O,InChI=1S/CHO2/c2-1-3/h1H,CHO2,2,0,-30.409,-29.672,-29.574,ATcT
CCSCCC,"InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3",C5H12S,1,0,-25.031,-26.458,-25.536,CCCBDB
N[O],InChI=1S/H2NO/c1-2/h1H2,H2NO,2,0,15.421,16.253,15.421,ATcT
CSCC,"InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3",C3H8S,1,0,-14.412,-15.842,-14.949,CCCBDB
C1=CCCC1,"InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2",C5H8,1,0,8.083,8.683,8.412,ATcT
C[C]=O,InChI=1S/C2H3O/c1-2-3/h1H3,C2H3O,2,0,-2.397,-2.670,-2.658,ATcT
[CH2]CO,"InChI=1S/C2H5O/c1-2-3/h3H,1-2H2",C2H5O,2,0,-6.240,-6.121,-6.037,ATcT
C=CCCC=C,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2",C6H10,1,0,20.017,20.564,19.991,ATcT
[O-][N+](=O)Cl,InChI=1S/ClNO2/c1-2(3)4,ClNO2,1,0,2.988,2.817,2.564,CCCBDB
CCC(=O)N,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",C3H7NO,1,0,-61.888,-60.613,-61.277,CCCBDB
S,InChI=1S/H2S/h1H2,H2S,1,0,-4.924,-5.513,-3.711,CCCBDB
C=N,"InChI=1S/CH3N/c1-2/h2H,1H2",CH3N,1,0,21.114,21.584,20.519,ATcT
NCC(N)(C)C,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",C4H12N2,1,0,-21.570,-20.508,-21.826,CCCBDB
[NH-]C,"InChI=1S/CH4N/c1-2/h2H,1H3/q-1",CH4N,1,-1,32.055,33.291,33.029,ATcT
[CH3-],InChI=1S/CH3/h1H3/q-1,CH3,1,-1,32.894,34.932,34.963,ATcT
COS(=O)(=O)OC,"InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3",C2H6O4S,1,0,-164.197,-169.284,-167.553,CATCH
CC[O],"InChI=1S/C2H5O/c1-2-3/h2H2,1H3",C2H5O,2,0,-2.885,-3.349,-3.204,ATcT
FC1=CC=C(F)C=C1,InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H,C6H4F2,1,0,-73.303,-72.144,-72.144,CCCBDB
C1=COC=C1,InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,C4H4O,1,0,-8.293,-7.746,-8.168,CCCBDB
CC(C)CO,"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",C4H10O,1,0,-67.830,-67.977,-67.855,CCCBDB
[C-]#[NH+],InChI=1S/CHN/c1-2/h2H,CHN,1,0,45.985,45.230,44.559,ATcT
[O-][N+](=O)[O-],InChI=1S/NO3/c2-1(3)4/q-1,NO3,1,-1,-73.320,-71.961,-72.838,ATcT
C=C1C=CC=C1,"InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2",C6H6,1,0,53.599,52.517,51.575,CCCBDB
O=C1CSCC1,InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2,C4H6OS,1,0,-32.330,-33.633,-32.784,CCCBDB
CC=CCC,"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3",C5H10,1,0,-6.286,-5.778,-6.023,CCCBDB
CC(S)C,"InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3",C3H8S,1,0,-18.389,-19.544,-18.175,CCCBDB
CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",C2H7N,1,0,-4.328,-3.472,-3.599,ATcT
N#N,InChI=1S/N2/c1-2,N2,1,0,0.000,0.095,0.738,ATcT
[C-]#[N+]O,InChI=1S/CHNO/c1-2-3/h3H,CHNO,1,0,55.851,56.081,55.720,ATcT
CCCCCO,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",C5H12O,1,0,-70.657,-71.228,-71.092,CCCBDB
C1CCOC1,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,C4H8O,1,0,-44.025,-43.859,-43.596,CCCBDB
CCC1CCC1,"InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3",C6H12,1,0,-6.620,-6.645,-6.560,CCCBDB
C=CC=C,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",C4H6,1,0,26.427,27.305,26.703,ATcT
OCl,InChI=1S/ClHO/c1-2/h2H,ClHO,1,0,-18.359,-18.602,-18.143,ATcT
CO[O-],,CH3O2,1,-1,-23.891,-23.056,-23.658,ATcT
CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,C3H6O,1,0,-51.685,-51.710,-51.674,ATcT
[N-]=[N+]=N,InChI=1S/HN3/c1-3-2/h1H,HN3,1,0,69.696,71.454,71.398,ATcT
[CH2]Cl,InChI=1S/CH2Cl/c1-2/h1H2,CH2Cl,2,0,27.579,26.919,27.699,ATcT
CO[O],InChI=1S/CH3O2/c1-3-2/h1H3,CH3O2,2,0,3.026,3.369,2.767,ATcT
C=C1CC(=O)O1,InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2,C4H4O2,1,0,-45.471,-45.279,-45.391,CCCBDB
[O][O],InChI=1S/O2/c1-2,O2,3,0,0.000,0.257,-0.475,ATcT
CC(Cl)(Cl)Cl,"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",C2H3Cl3,1,0,-34.656,-36.707,-34.404,ATcT
[C]C,InChI=1S/C2H3/c1-2/h1H3,C2H3,2,0,120.664,119.601,119.625,ATcT
[CH2]C(C)C,"InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3",C4H9,2,0,17.452,17.692,17.765,ATcT
NNC(=S)N,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",CH5N3S,1,0,30.641,32.341,31.131,CCCBDB
ClC=CCl,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H,C2H2Cl2,1,0,-0.607,-1.406,-0.195,ATcT
[CH2+]O,"InChI=1S/CH3O/c1-2/h2H,1H2/q+1",CH3O,1,1,169.646,168.873,168.943,ATcT
[O]OO,InChI=1S/HO3/c1-3-2/h1H,HO3,2,0,5.574,8.170,6.654,ATcT
CO,"InChI=1S/CH4O/c1-2/h2H,1H3",CH4O,1,0,-48.002,-48.088,-48.008,ATcT
CCCCSC,"InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3",C5H12S,1,0,-24.419,-26.203,-25.282,CCCBDB
CC1SC1(C)C,"InChI=1S/C5H10S/c1-4-5(2,3)6-4/h4H,1-3H3",C5H10S,1,0,-5.139,-6.736,-5.841,CATCH
CC1CCCC1,"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",C6H12,1,0,-25.500,-25.364,-25.279,CCCBDB
N#CC#N,InChI=1S/C2N2/c3-1-2-4,C2N2,1,0,74.135,74.339,73.786,ATcT
COCCOC,"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",C4H10O2,1,0,-81.931,-83.173,-82.678,CCCBDB
[O-][N+](=O)O,"InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)",HNO3,1,0,-32.075,-31.381,-32.309,ATcT
[O-][N+](=O)[O],InChI=1S/NO3/c2-1(3)4,NO3,2,0,17.717,20.515,19.638,ATcT
FCF,InChI=1S/CH2F2/c2-1-3/h1H2,CH2F2,1,0,-107.691,-108.687,-107.703,ATcT
OC1=CC=CC=C1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",C6H6O,1,0,-22.256,-21.057,-21.960,ATcT
Cl[C](Cl)Cl,InChI=1S/CCl3/c2-1(3)4,CCl3,2,0,17.072,15.336,17.615,ATcT
CCC(S)(C)C,"InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3",C5H12S,1,0,-30.330,-32.099,-30.702,CCCBDB
O=[C]F,InChI=1S/CFO/c2-1-3,CFO,2,0,-42.072,-42.997,-42.527,ATcT
C1CCCN1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",C4H9N,1,0,-0.860,-0.454,-0.580,CCCBDB
C#N,InChI=1S/CHN/c1-2/h1H,CHN,1,0,30.899,31.432,31.169,ATcT
[N]=O,InChI=1S/NO/c1-2,NO,2,0,21.778,21.860,21.055,ATcT
C1#CC=CC=C1,InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H,C6H4,1,0,109.735,111.146,109.718,ATcT
C1=CC=CC=C1,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,C6H6,1,0,19.854,20.667,19.725,ATcT
CCN(CC)O,"InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3",C4H11NO,1,0,-29.104,-28.603,-28.392,CCCBDB
CCOS(=O)OC,"InChI=1S/C3H8O3S/c1-3-6-7(4)5-2/h3H2,1-2H3",C3H8O3S,1,0,-125.239,-124.364,-123.543,CATCH
CCSC(=O)C,"InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3",C4H8OS,1,0,-54.541,-55.976,-55.101,CATCH
FC1=CC=CC=C1F,InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H,C6H4F2,1,0,-67.639,-69.201,-69.201,CCCBDB
FS(F)(F)(F)(F)F,"InChI=1S/F6S/c1-7(2,3,4,5)6",F6S,1,0,-291.699,-297.384,-291.699,CCCBDB
O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",C4H6O4,1,0,-195.457,-196.421,-196.325,ATcT
C1=CCC=C1,"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2",C5H6,1,0,31.723,32.695,32.081,ATcT
[O]F,InChI=1S/FO/c1-2,FO,2,0,26.503,27.079,26.496,ATcT
CSC(C)(C)C,"InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3",C5H12S,1,0,-28.929,-30.573,-29.651,CCCBDB
CC1=CC=CC=C1,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",C7H8,1,0,11.986,13.216,12.287,ATcT
NN,InChI=1S/H4N2/c1-2/h1-2H2,H4N2,1,0,23.282,24.498,23.935,ATcT
[CH]=O,InChI=1S/CHO/c1-2/h1H,CHO,2,0,9.992,9.529,9.528,ATcT
Cc1cccs1,"InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3",C5H6S,1,0,19.957,18.893,19.103,CATCH
FC(F)=C(F)F,InChI=1S/C2F4/c3-1(4)2(5)6,C2F4,1,0,-161.264,-162.011,-160.413,ATcT
S1SSSSSSS1,InChI=1S/S8/c1-2-4-6-8-7-5-3-1,S8,1,0,24.001,22.863,23.991,CCCBDB
C=O,InChI=1S/CH2O/c1-2/h1H2,CH2O,1,0,-26.096,-26.408,-26.399,ATcT
c1ncc[nH]1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",C3H4N2,1,0,31.764,32.742,31.673,CCCBDB
Cn1nncn1,"InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3",C2H4N4,1,0,78.489,73.245,75.031,CCCBDB
C=C[O],"InChI=1S/C2H3O/c1-2-3/h2H,1H2",C2H3O,2,0,3.724,3.784,3.586,ATcT
FC1=CC=CC=C1,InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,C6H5F,1,0,-27.431,-26.364,-26.835,ATcT
[C]1=CC1,"InChI=1S/C3H3/c1-2-3-1/h1H,2H2",C3H3,2,0,124.995,124.985,124.675,ATcT
CCCCCC,"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",C6H14,1,0,-39.909,-40.505,-40.393,ATcT
[CH]F,InChI=1S/CHF/c1-2/h1H,CHF,1,0,35.521,34.312,34.804,ATcT
[CH2]C1=CC=CC=C1,"InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2",C7H7,2,0,50.531,51.122,50.183,ATcT
C1OCOCO1,InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2,C3H6O3,1,0,-111.319,-112.802,-112.142,CCCBDB
[C]=C,InChI=1S/C2H2/c1-2/h1H2,C2H2,1,0,98.511,98.247,97.939,ATcT
FC(F)(Cl)Cl,"InChI=1S/CCl2F2/c2-1(3,4)5",CCl2F2,1,0,-118.351,-120.863,-118.381,ATcT
ClC#N,InChI=1S/CClN/c2-1-3,CClN,1,0,32.440,31.465,31.951,ATcT
CC1=NCCO1,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",C4H7NO,1,0,-31.181,-29.872,-30.196,CCCBDB
CSC1CCCC1,"InChI=1S/C6H12S/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3",C6H12S,1,0,-15.464,-16.496,-15.587,CATCH
C#CCC,"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3",C4H6,1,0,39.620,40.719,39.973,ATcT
COC(C)OC,"InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3",C4H10O2,1,0,-93.150,-92.832,-92.337,CCCBDB
CC1CS1,"InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3",C3H6S,1,0,11.021,9.557,10.423,CCCBDB
FC(F)(F)Cl,"InChI=1S/CClF3/c2-1(3,4)5",CClF3,1,0,-169.694,-172.147,-169.943,ATcT
Cc1cscc1,"InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3",C5H6S,1,0,19.739,18.876,19.086,CCCBDB
C1CCOCC1,InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2,C5H10O,1,0,-53.499,-53.405,-53.129,CCCBDB
C=C,InChI=1S/C2H4/c1-2/h1-2H2,C2H4,1,0,12.522,12.938,12.650,ATcT