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,-25.919,-26.474,ATcT
CCCCS,"InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3",C4H10S,1,0,-21.104,-22.649,-21.326,CCCBDB
[O]O,InChI=1S/HO2/c1-2/h1H,HO2,2,0,2.918,3.186,2.582,ATcT
C1=CC1,"InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2",C3H4,1,0,67.784,67.914,68.237,ATcT
[O-][N+](=O)[N+](=O)[O-],InChI=1S/N2O4/c3-1(4)2(5)6,N2O4,1,0,2.593,3.802,3.390,ATcT
OO,InChI=1S/H2O2/c1-2/h1-2H,H2O2,1,0,-32.380,-31.880,-32.475,ATcT
CCCS,"InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3",C3H8S,1,0,-16.391,-17.346,-16.210,CCCBDB
[NH2],InChI=1S/H2N/h1H2,H2N,2,0,44.460,44.445,43.953,ATcT
COCOC,"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",C3H8O2,1,0,-83.222,-85.184,-84.057,CCCBDB
CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",C2H6O,1,0,-56.080,-56.574,-56.067,ATcT
C=CC(=C)C,"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",C5H8,1,0,18.031,18.170,18.564,ATcT
CC(Cl)Cl,"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3",C2H4Cl2,1,0,-31.678,-33.431,-32.384,ATcT
FCl,InChI=1S/ClF/c1-2,ClF,1,0,-13.317,-13.701,-13.317,ATcT
[CH]=N,InChI=1S/CH2N/c1-2/h1-2H,CH2N,2,0,65.062,69.652,68.993,ATcT
N#CCCC#N,InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2,C4H4N2,1,0,50.110,50.174,50.585,CCCBDB
ClC(Cl)(Cl)Cl,"InChI=1S/CCl4/c2-1(3,4)5",CCl4,1,0,-22.866,-23.817,-22.216,ATcT
CC(C)C,"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3",C4H10,1,0,-32.208,-32.679,-32.000,ATcT
C=[CH-],"InChI=1S/C2H3/c1-2/h1H,2H2/q-1",C2H3,1,-1,55.590,55.224,55.265,ATcT
[O-]N=O,,NO2,1,-1,-44.321,-44.035,-44.855,ATcT
COCC#N,"InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3",C3H5NO,1,0,-8.521,-9.073,-8.397,CCCBDB
C1COCCO1,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,C4H8O2,1,0,-75.359,-76.986,-75.606,CCCBDB
OC#N,InChI=1S/CHNO/c2-1-3/h3H,CHNO,1,0,-3.564,-3.322,-3.136,ATcT
C#CC,"InChI=1S/C3H4/c1-3-2/h1H,2H3",C3H4,1,0,44.398,44.697,44.570,ATcT
[OH-],,HO,1,-1,-33.238,-32.807,-32.799,ATcT
[O-]C1=CC=CC=C1,,C6H5O,1,-1,-38.614,-39.231,-38.629,ATcT
[CH]=CC,"InChI=1S/C3H5/c1-3-2/h1,3H,2H3",C3H5,2,0,63.862,63.786,64.013,ATcT
Cc1ccno1,"InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3",C4H5NO,1,0,8.141,8.017,8.358,CCCBDB
CC,InChI=1S/C2H6/c1-2/h1-2H3,C2H6,1,0,-20.067,-20.311,-20.005,ATcT
C1COC1,InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2,C3H6O,1,0,-19.240,-19.779,-18.903,CCCBDB
C=C=[CH-],"InChI=1S/C3H3/c1-3-2/h1H,2H2/q-1",C3H3,1,-1,62.725,63.270,63.261,ATcT
F[C]F,InChI=1S/CF2/c2-1-3,CF2,1,0,-46.240,-47.760,-46.682,ATcT
S=C=S,InChI=1S/CS2/c2-1-3,CS2,1,0,27.868,26.812,25.260,CATCH
SCCCCS,"InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2",C4H10S2,1,0,-12.079,-14.174,-12.208,CCCBDB
CCF,"InChI=1S/C2H5F/c1-2-3/h2H2,1H3",C2H5F,1,0,-65.026,-65.902,-65.086,ATcT
CC#CC,InChI=1S/C4H6/c1-3-4-2/h1-2H3,C4H6,1,0,34.892,35.609,35.668,ATcT
C[CH]O,"InChI=1S/C2H5O/c1-2-3/h2-3H,1H3",C2H5O,2,0,-13.248,-13.716,-13.240,ATcT
O=[C]O,"InChI=1S/CHO2/c2-1-3/h(H,2,3)",CHO2,2,0,-44.015,-42.786,-42.497,ATcT
[N-]=[N+]=O,InChI=1S/N2O/c1-2-3,N2O,1,0,19.733,19.602,19.022,ATcT
[CH],InChI=1S/CH/h1H,CH,2,0,142.483,141.340,141.370,ATcT
[SH],InChI=1S/HS/h1H,HS,2,0,33.908,34.285,34.899,Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion
C=[C]C,"InChI=1S/C3H5/c1-3-2/h1H2,2H3",C3H5,2,0,60.339,60.321,60.549,ATcT
CCCC,"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3",C4H10,1,0,-30.105,-31.061,-30.382,ATcT
[NH2-],InChI=1S/H2N/h1H2/q-1,H2N,1,-1,26.773,27.420,26.928,ATcT
NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,C2H8N2,1,0,-4.070,-4.824,-4.956,CCCBDB
[C-]#CC,InChI=1S/C3H3/c1-3-2/h1H3/q-1,C3H3,1,-1,62.376,62.142,61.985,ATcT
C=C(C)C,"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3",C4H8,1,0,-4.092,-4.104,-3.661,ATcT
[C]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H,C6H5,2,0,80.504,80.063,80.443,ATcT
[C]F,InChI=1S/CF/c1-2,CF,2,0,58.972,57.725,58.264,ATcT
CC[O-],"InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1",C2H5O,1,-1,-42.612,-43.291,-42.793,ATcT
FC(F)(F)F,"InChI=1S/CF4/c2-1(3,4)5",CF4,1,0,-223.086,-225.326,-223.171,ATcT
[CH-]=C=O,InChI=1S/C2HO/c1-2-3/h1H/q-1,C2HO,1,-1,-11.295,-10.972,-10.932,ATcT
O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,C6H10O,1,0,-55.234,-55.857,-54.740,CCCBDB
[CH]=C,"InChI=1S/C2H3/c1-2/h1H,2H2",C2H3,2,0,70.970,71.019,71.060,ATcT
N#CCC#N,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,C3H2N2,1,0,63.647,61.664,61.888,CCCBDB
CN(C(=S)N(C)C)C,InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3,C5H12N2S,1,0,10.731,9.504,10.903,CATCH
N=C=O,InChI=1S/CHNO/c2-1-3/h2H,CHNO,1,0,-28.403,-28.207,-28.836,ATcT
[H][H],InChI=1S/H2/h1H,H2,1,0,0.000,0.241,0.000,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,-68.136,-67.677,CCCBDB
[NH],InChI=1S/HN/h1H,HN,3,0,85.753,85.436,85.190,ATcT
c1scnc1C#N,InChI=1S/C4H2N2S/c5-1-4-2-7-3-6-4/h2-3H,C4H2N2S,1,0,70.220,70.459,70.529,CATCH
ClN=O,InChI=1S/ClNO/c1-2-3,ClNO,1,0,12.559,13.473,12.855,ATcT
CCCCCCC,"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",C7H16,1,0,-44.833,-46.434,-45.195,ATcT
CCC1=CC=CC=C1,"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",C8H10,1,0,7.103,6.292,7.075,ATcT
C=[N],InChI=1S/CH2N/c1-2/h1H2,CH2N,2,0,56.955,57.278,56.895,ATcT
SCCC(C)C,"InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",C5H12S,1,0,-27.400,-29.226,-27.718,CCCBDB
N[NH],"InChI=1S/H3N2/c1-2/h1H,2H2",H3N2,2,0,53.604,53.850,54.340,ATcT
C#CF,InChI=1S/C2HF/c1-2-3/h1H,C2HF,1,0,25.239,24.535,24.731,ATcT
O=S=O,InChI=1S/O2S/c1-3-2,O2S,1,0,-70.939,-71.016,-70.395,CCCBDB
CCC(C)Cl,"InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",C4H9Cl,1,0,-39.833,-41.560,-40.511,CCCBDB
c1cccs1,InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H,C4H4S,1,0,27.462,26.745,27.011,CATCH
N=[N],InChI=1S/HN2/c1-2/h1H,HN2,2,0,59.572,59.929,60.133,ATcT
FOOF,InChI=1S/F2O2/c1-3-4-2,F2O2,1,0,7.545,9.752,8.029,ATcT
CC1CO1,"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",C3H6O,1,0,-22.400,-23.005,-22.129,CCCBDB
C=[O+][O-],InChI=1S/CH2O2/c1-3-2/h1H2,CH2O2,1,0,25.072,25.939,25.447,ATcT
[O]N=O,InChI=1S/NO2/c2-1-3,NO2,2,0,8.138,8.897,8.077,ATcT
[C-]#N,InChI=1S/CN/c1-2/q-1,CN,1,-1,16.073,15.917,15.873,ATcT
Cl[CH]Cl,InChI=1S/CHCl2/c2-1-3/h1H,CHCl2,2,0,21.537,20.438,21.268,ATcT
COS(=O)OC,InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3,C2H6O3S,1,0,-115.500,-112.938,-112.878,CCCBDB
C=COC=C,"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",C4H6O,1,0,-3.031,-3.085,-2.560,CCCBDB
ClCCl,InChI=1S/CH2Cl2/c2-1-3/h1H2,CH2Cl2,1,0,-22.565,-23.391,-22.531,ATcT
[O-][N+]#C,InChI=1S/CHNO/c1-2-3/h1H,CHNO,1,0,40.502,40.908,41.103,ATcT
C1CCS1,InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2,C3H6S,1,0,14.603,13.799,14.350,CCCBDB
c1ccn[nH]1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",C3H4N2,1,0,42.878,42.352,43.360,CCCBDB
CCCCCCCC,"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",C8H18,1,0,-49.783,-51.801,-50.376,ATcT
Cc1ccon1,"InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3",C4H5NO,1,0,8.521,8.896,9.237,CCCBDB
CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",C2H4O2,1,0,-103.401,-103.447,-102.941,ATcT
OCCO,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",C2H6O2,1,0,-93.078,-93.903,-93.198,ATcT
C[C](C)C,InChI=1S/C4H9/c1-4(2)3/h1-3H3,C4H9,2,0,11.984,12.313,12.963,ATcT
SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",C2H6S2,1,0,-2.230,-4.164,-2.571,CCCBDB
C=C=CC,"InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3",C4H6,1,0,38.791,38.893,39.100,CCCBDB
OOO,InChI=1S/H2O3/c1-3-2/h1-2H,H2O3,1,0,-21.642,-21.099,-22.305,ATcT
C1CCCS1,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,C4H8S,1,0,-8.150,-9.153,-8.415,CATCH
O=C[O-],,CHO2,1,-1,-111.508,-112.387,-112.076,ATcT
OON=O,InChI=1S/HNO3/c2-1-4-3/h3H,HNO3,1,0,-3.475,-2.719,-4.142,ATcT
[S][S],InChI=1S/S2/c1-2,S2,3,0,30.736,30.769,30.874,NIST Chemistry WebBook
O=[N+]=O,InChI=1S/NO2/c2-1-3/q+1,NO2,1,1,229.020,229.821,227.763,ATcT
c1ncn[nH]1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",C2H3N3,1,0,46.056,45.915,46.676,CCCBDB
[O-][N+](=O)c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,C6H5NO2,1,0,16.379,14.594,14.456,CCCBDB
[C-]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1,C6H5,1,-1,55.213,54.107,54.487,ATcT
C1CC1,InChI=1S/C3H6/c1-2-3-1/h1-3H2,C3H6,1,0,12.818,12.753,13.312,ATcT
[CH]O,InChI=1S/CH2O/c1-2/h1-2H,CH2O,1,0,26.035,25.428,25.687,ATcT
NCC(C)C,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",C4H11N,1,0,-23.571,-24.158,-23.698,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,-74.462,-73.034,CCCBDB
ClCCCl,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,C2H4Cl2,1,0,-31.174,-33.435,-32.389,ATcT
CC(C)(C)C,"InChI=1S/C5H12/c1-5(2,3)4/h1-4H3",C5H12,1,0,-40.050,-40.870,-40.004,ATcT
C=C(Cl)Cl,InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,C2H2Cl2,1,0,0.698,0.088,0.898,ATcT
CCCl,"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",C2H5Cl,1,0,-26.620,-27.487,-26.810,ATcT
CS(=O)C,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,C2H6OS,1,0,-36.162,-37.180,-36.571,CATCH
O=S(=O)=O,InChI=1S/O3S/c1-4(2)3,O3S,1,0,-94.622,-95.363,-94.433,CCCBDB
ClC#CCl,InChI=1S/C2Cl2/c3-1-2-4,C2Cl2,1,0,55.782,55.936,56.363,ATcT
CCC,"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",C3H8,1,0,-25.103,-25.431,-24.938,ATcT
N=O,InChI=1S/HNO/c1-2/h1H,HNO,1,0,25.564,25.814,24.539,ATcT
CF,InChI=1S/CH3F/c1-2/h1H3,CH3F,1,0,-56.279,-56.900,-56.271,ATcT
[Cl][Cl],InChI=1S/Cl2/c1-2,Cl2,1,0,0.000,-0.138,0.000,ATcT
C#C,InChI=1S/C2H2/c1-2/h1-2H,C2H2,1,0,54.558,55.049,54.736,ATcT
CC=CC,"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3",C4H8,1,0,-2.706,-2.939,-2.496,ATcT
[CH]1C=C1,InChI=1S/C3H3/c1-2-3-1/h1-3H,C3H3,2,0,116.076,115.891,116.184,ATcT
CCC(CS)C,"InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3",C5H12S,1,0,-27.421,-29.182,-27.674,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,-34.584,-32.589,Cioslowski
CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",CH5N,1,0,-5.191,-4.975,-5.074,ATcT
FC#CF,InChI=1S/C2F2/c3-1-2-4,C2F2,1,0,1.336,0.300,1.005,ATcT
CCCCC,"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",C5H12,1,0,-34.986,-35.921,-35.055,ATcT
[C]=C=C,InChI=1S/C3H2/c1-3-2/h1H2,C3H2,1,0,132.784,132.373,132.334,ATcT
COC(C)C,"InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3",C4H10O,1,0,-60.239,-61.088,-60.091,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,-17.676,-16.762,CCCBDB
Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",C6H6S,1,0,26.864,25.948,27.001,CATCH
[CH]=C=O,InChI=1S/C2HO/c1-2-3/h1H,C2HO,2,0,42.565,42.639,42.679,ATcT
CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",C3H8O,1,0,-65.241,-65.901,-65.208,ATcT
C=C=C,InChI=1S/C3H4/c1-3-2/h1-2H2,C3H4,1,0,45.385,45.743,45.765,ATcT
CC(F)F,"InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3",C2H4F2,1,0,-120.167,-121.629,-120.305,ATcT
O=S=S,InChI=1S/OS2/c1-3-2,OS2,1,0,-13.394,-12.097,-13.394,CCCBDB
O=CC=O,InChI=1S/C2H2O2/c3-1-2-4/h1-2H,C2H2O2,1,0,-50.801,-51.644,-51.339,ATcT
C1CCCCC1,InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,C6H12,1,0,-29.446,-30.421,-29.303,ATcT
Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",C4H5NS,1,0,26.709,25.809,26.014,CCCBDB
CC(S)(C)C,"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3",C4H10S,1,0,-25.989,-27.449,-26.127,CCCBDB
NC1CCC1,"InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2",C4H9N,1,0,9.799,9.281,9.807,CCCBDB
SCC(C)(C)C,"InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3",C5H12S,1,0,-30.760,-32.337,-30.828,CCCBDB
O=CCl,InChI=1S/CHClO/c2-1-3/h1H,CHClO,1,0,-43.781,-44.664,-44.174,ATcT
C=C=O,InChI=1S/C2H2O/c1-2-3/h1H2,C2H2O,1,0,-11.589,-11.480,-11.410,ATcT
C=COCC,"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3",C4H8O,1,0,-33.499,-34.210,-33.449,CCCBDB
CC(=O)C(C)C,"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",C5H10O,1,0,-62.756,-63.473,-62.608,CCCBDB
S=C1SCCS1,InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2,C3H4S3,1,0,22.419,27.160,26.867,CATCH
CCCCCS,"InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3",C5H12S,1,0,-26.489,-28.015,-26.506,CCCBDB
C1=CCCCC1,"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",C6H10,1,0,-1.033,-1.790,-0.908,CCCBDB
C[O],InChI=1S/CH3O/c1-2/h1H3,CH3O,2,0,5.167,4.557,4.869,ATcT
O=C(Cl)Cl,InChI=1S/CCl2O/c2-1(3)4,CCl2O,1,0,-52.373,-53.434,-52.575,ATcT
FC#N,InChI=1S/CFN/c2-1-3,CFN,1,0,2.177,1.293,1.787,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",C9H12,1,0,1.869,0.777,1.746,CCCBDB
[C]C#C,InChI=1S/C3H/c1-3-2/h1H,C3H,2,0,172.631,172.310,172.093,ATcT
[NH4+],,H4N,1,1,150.987,151.687,150.703,ATcT
[CH]Cl,InChI=1S/CHCl/c1-2/h1H,CHCl,1,0,76.606,75.574,76.004,ATcT
[C+]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q+1,C6H5,1,1,271.432,271.020,271.400,ATcT
[CH-]=O,InChI=1S/CHO/c1-2/h1H/q-1,CHO,1,-1,2.873,2.562,2.652,ATcT
CSC(C)C,"InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3",C4H10S,1,0,-21.429,-22.672,-22.001,CCCBDB
C[CH2],"InChI=1S/C2H5/c1-2/h1H2,2H3",C2H5,2,0,28.650,28.789,29.066,ATcT
[O-][O+]=O,InChI=1S/O3/c1-3-2,O3,1,0,33.875,37.372,33.875,ATcT
Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",C6H7N,1,0,20.801,20.544,20.735,CCCBDB
CC(=S)N,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",C2H5NS,1,0,3.035,3.448,2.699,CATCH
Cl,InChI=1S/ClH/h1H,ClH,1,0,-22.030,-22.224,-22.030,ATcT
O,InChI=1S/H2O/h1H2,H2O,1,0,-57.802,-57.616,-57.600,ATcT
C1CC=CS1,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2",C4H6S,1,0,21.678,18.479,18.981,CATCH
C=CO,"InChI=1S/C2H4O/c1-2-3/h2-3H,1H2",C2H4O,1,0,-29.625,-29.892,-29.621,ATcT
FCCF,InChI=1S/C2H4F2/c3-1-2-4/h1-2H2,C2H4F2,1,0,-107.043,-108.564,-107.240,ATcT
C=[O+],InChI=1S/CH2O/c1-2/h1H2/q+1,CH2O,2,1,224.969,225.145,225.265,ATcT
C=C(F)F,InChI=1S/C2H2F2/c1-2(3)4/h1H2,C2H2F2,1,0,-83.810,-84.477,-83.389,ATcT
CCC(CN)N,"InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3",C4H12N2,1,0,-17.579,-18.112,-17.872,CCCBDB
NC(=S)N,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",CH4N2S,1,0,5.473,5.035,3.881,CCCBDB
[CH2]O,"InChI=1S/CH3O/c1-2/h2H,1H2",CH3O,2,0,-4.015,-4.240,-3.950,ATcT
O=C=O,InChI=1S/CO2/c2-1-3,CO2,1,0,-94.043,-94.383,-94.264,ATcT
OOCl,InChI=1S/ClHO2/c1-3-2/h2H,ClHO2,1,0,-0.320,-0.248,-0.562,ATcT
[OH],InChI=1S/HO/h1H,HO,2,0,8.958,8.817,8.825,ATcT
[O-][N+](=O)C,InChI=1S/CH3NO2/c1-2(3)4/h1H3,CH3NO2,1,0,-17.866,-17.363,-17.791,ATcT
[O-][N+](=O)OC,InChI=1S/CH3NO3/c1-5-2(3)4/h1H3,CH3NO3,1,0,-29.159,-29.188,-29.487,CCCBDB
O=N[N+](=O)[O-],InChI=1S/N2O3/c3-1-2(4)5,N2O3,1,0,20.705,21.318,20.696,CCCBDB
NCC(N)C,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",C3H10N2,1,0,-12.830,-13.626,-13.572,CCCBDB
CC(C)C(C)C,"InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",C6H14,1,0,-42.495,-42.765,-41.713,CCCBDB
CCCOC,"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3",C4H10O,1,0,-56.888,-58.181,-57.185,CCCBDB
C=CC,"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3",C3H6,1,0,4.775,4.640,4.897,ATcT
SC1CCCC1,"InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2",C5H10S,1,0,-11.420,-13.055,-11.481,CCCBDB
[CH3+],InChI=1S/CH3/h1H3/q+1,CH3,1,1,261.781,261.093,261.184,ATcT
C[NH],"InChI=1S/CH4N/c1-2/h2H,1H3",CH4N,2,0,42.199,42.494,42.641,ATcT
C1CCCSC1,InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2,C5H10S,1,0,-15.177,-16.610,-15.687,CATCH
NO,"InChI=1S/H3NO/c1-2/h2H,1H2",H3NO,1,0,-10.425,-10.045,-10.320,ATcT
CN[CH2],"InChI=1S/C2H6N/c1-3-2/h3H,1H2,2H3",C2H6N,2,0,36.114,36.363,36.873,ATcT
CCC=O,"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3",C3H6O,1,0,-44.646,-45.530,-45.037,ATcT
[N-]=C,InChI=1S/CH2N/c1-2/h1H2/q-1,CH2N,1,-1,45.165,45.842,45.459,ATcT
OF,InChI=1S/FHO/c1-2/h2H,FHO,1,0,-20.865,-20.556,-21.103,ATcT
C[O-],InChI=1S/CH3O/c1-2/h1H3/q-1,CH3O,1,-1,-31.121,-31.644,-31.332,ATcT
ClS(=O)(=O)Cl,"InChI=1S/Cl2O2S/c1-5(2,3)4",Cl2O2S,1,0,-84.799,-85.855,-84.799,CCCBDB
[O]C1=CC=CC=C1,InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H,C6H5O,2,0,13.403,12.995,13.597,ATcT
O=C(F)F,InChI=1S/CF2O/c2-1(3)4,CF2O,1,0,-144.957,-146.165,-145.028,ATcT
CCOCC#N,"InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3",C4H7NO,1,0,-16.611,-17.605,-16.743,CCCBDB
COC=O,"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3",C2H4O2,1,0,-85.511,-86.547,-85.924,ATcT
CC=O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",C2H4O,1,0,-39.541,-40.008,-39.702,ATcT
C1OO1,InChI=1S/CH2O2/c1-2-3-1/h1H2,CH2O2,1,0,0.425,0.534,0.427,ATcT
Cn1cccc1,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",C5H7N,1,0,24.651,24.520,25.665,CCCBDB
COC,InChI=1S/C2H6O/c1-3-2/h1-2H3,C2H6O,1,0,-43.987,-44.602,-43.978,ATcT
n1cncnc1,InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H,C3H3N3,1,0,53.984,53.292,52.961,CCCBDB
CCC(C)O,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",C4H10O,1,0,-69.957,-71.150,-70.271,CCCBDB
[O-]O,,HO2,1,-1,-21.876,-21.526,-22.129,ATcT
S=c1sc2c(s1)cccc2,InChI=1S/C7H4S3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,C7H4S3,1,0,57.839,58.191,58.001,CATCH
[C-]#[O+],InChI=1S/CO/c1-2,CO,1,0,-26.415,-27.100,-26.415,ATcT
SCC(C)C,"InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3",C4H10S,1,0,-23.059,-24.374,-23.052,CCCBDB
FF,InChI=1S/F2/c1-2,F2,1,0,0.000,0.642,0.000,ATcT
CC(C(C)C)S,"InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3",C5H12S,1,0,-28.910,-30.856,-29.347,CCCBDB
[CH]=C=[CH],InChI=1S/C3H2/c1-3-2/h1-2H,C3H2,3,0,130.588,130.039,130.000,ATcT
O=C(O)O,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)",CH2O3,1,0,-146.489,-147.004,-146.486,ATcT
O=C=S,InChI=1S/COS/c2-1-3,COS,1,0,-33.939,-34.089,-34.805,CATCH
O=[C+]O,"InChI=1S/CHO2/c2-1-3/h(H,2,3)/q+1",CHO2,1,1,142.830,142.711,142.999,ATcT
O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",CH2O2,1,0,-90.430,-90.843,-90.524,ATcT
C=CCC,"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3",C4H8,1,0,-0.022,-0.114,0.329,ATcT
C1=CCC1,"InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2",C4H6,1,0,38.179,38.114,38.624,ATcT
[C]#N,InChI=1S/CN/c1-2,CN,2,0,105.160,105.462,105.418,ATcT
CC(N)(C)C,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",C4H11N,1,0,-28.848,-29.339,-28.879,CCCBDB
O=CF,InChI=1S/CHFO/c2-1-3/h1H,CHFO,1,0,-91.355,-92.177,-91.549,ATcT
N#CC#CC#N,InChI=1S/C4N2/c5-3-1-2-4-6,C4N2,1,0,127.500,128.430,128.221,CCCBDB
[CH3],InChI=1S/CH3/h1H3,CH3,2,0,34.994,34.885,34.975,ATcT
[CH2]CC,"InChI=1S/C3H7/c1-3-2/h1,3H2,2H3",C3H7,2,0,24.109,23.803,24.266,ATcT
CCCC(=O)N,"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)",C4H9NO,1,0,-66.723,-67.158,-66.699,CCCBDB
CCS,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",C2H6S,1,0,-11.066,-11.998,-11.048,CATCH
ClOOCl,InChI=1S/Cl2O2/c1-3-4-2,Cl2O2,1,0,31.386,31.116,31.084,ATcT
C1=COCCC1,"InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2",C5H8O,1,0,-26.962,-28.866,-27.853,CCCBDB
[O]OF,InChI=1S/FO2/c1-3-2,FO2,2,0,5.997,8.184,7.017,ATcT
SCCCS,"InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2",C3H8S2,1,0,-7.130,-9.499,-7.720,CCCBDB
OCCCl,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",C2H5ClO,1,0,-63.757,-64.369,-63.493,ATcT
[O]C#N,InChI=1S/CNO/c2-1-3,CNO,2,0,30.473,30.535,30.713,ATcT
[CH2]C=C,"InChI=1S/C3H5/c1-3-2/h3H,1-2H2",C3H5,2,0,40.110,40.075,40.302,ATcT
C=CC1=CC=CC=C1,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",C8H8,1,0,35.452,35.022,35.569,ATcT
N=N,InChI=1S/H2N2/c1-2/h1-2H,H2N2,1,0,47.789,48.145,48.103,ATcT
COO,"InChI=1S/CH4O2/c1-3-2/h2H,1H3",CH4O2,1,0,-30.557,-30.397,-30.688,ATcT
ClOCl,InChI=1S/Cl2O/c1-3-2,Cl2O,1,0,18.635,18.100,18.679,ATcT
[CH2],InChI=1S/CH2/h1H2,CH2,3,0,93.592,93.283,93.343,ATcT
CC=NO,"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3",C2H5NO,1,0,-5.390,-5.036,-5.015,CCCBDB
CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,C3H9N,1,0,-6.618,-6.431,-5.253,ATcT
CCCO,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",C3H8O,1,0,-61.013,-61.668,-60.975,ATcT
N,InChI=1S/H3N/h1H3,H3N,1,0,-10.888,-10.473,-11.211,ATcT
CSSC,InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,C2H6S2,1,0,-5.784,-6.728,-6.324,CATCH
Cl[C]Cl,InChI=1S/CCl2/c2-1-3,CCl2,1,0,55.131,53.703,54.503,ATcT
C=C(CC)CC,"InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3",C6H12,1,0,-13.401,-13.785,-12.969,CCCBDB
O=C1CCCO1,InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,C4H6O2,1,0,-87.596,-89.243,-88.182,CCCBDB
[CH2-]C=O,"InChI=1S/C2H3O/c1-2-3/h2H,1H2/q-1",C2H3O,1,-1,-38.391,-38.493,-38.217,ATcT
S1CC=CC1,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2",C4H6S,1,0,20.770,18.999,19.500,CATCH
C1=CC=1,InChI=1S/C3H2/c1-2-3-1/h1-2H,C3H2,1,0,118.573,117.787,117.874,ATcT
C[CH]CC,"InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3",C4H9,2,0,15.636,16.024,16.673,ATcT
c1ccc(cc1)[CH2-],"InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2/q-1",C7H7,1,-1,29.422,28.699,29.265,ATcT
F,InChI=1S/FH/h1H,FH,1,0,-65.183,-65.293,-65.183,ATcT
C=CF,"InChI=1S/C2H3F/c1-2-3/h2H,1H2",C2H3F,1,0,-34.042,-34.415,-33.836,ATcT
CC1CSCC1,"InChI=1S/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3",C5H10S,1,0,-14.469,-16.294,-15.370,CCCBDB
C,InChI=1S/CH4/h1H4,CH4,1,0,-17.812,-17.714,-17.593,ATcT
C1CCCNC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",C5H11N,1,0,-11.269,-12.321,-11.157,CCCBDB
NC1CCCC1,"InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2",C5H11N,1,0,-13.112,-14.281,-13.569,CCCBDB
[CH2]N,InChI=1S/CH4N/c1-2/h1-2H2,CH4N,2,0,35.626,35.829,35.700,ATcT
CC(=O)C(C)=O,InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,C4H6O2,1,0,-78.095,-79.118,-78.440,ATcT
[CH2]CCC,"InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3",C4H9,2,0,19.125,18.415,19.064,ATcT
CCS(=O)CC,"InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3",C4H10OS,1,0,-49.140,-49.273,-48.291,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,-23.743,-22.811,CATCH
CCC(C)C,"InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",C5H12,1,0,-36.642,-37.334,-36.468,ATcT
[CH+]=O,InChI=1S/CHO/c1-2/h1H/q+1,CHO,1,1,197.710,197.508,197.597,ATcT
CS,"InChI=1S/CH4S/c1-2/h2H,1H3",CH4S,1,0,-5.459,-5.841,-5.077,CCCBDB
O=C1CCCS1,InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2,C4H6OS,1,0,-46.891,-42.083,-41.346,CCCBDB
CSC,InChI=1S/C2H6S/c1-3-2/h1-2H3,C2H6S,1,0,-8.963,-9.676,-9.377,CATCH
[CH]C,"InChI=1S/C2H4/c1-2/h1H,2H3",C2H4,3,0,84.680,84.307,84.553,ATcT
CCl,InChI=1S/CH3Cl/c1-2/h1H3,CH3Cl,1,0,-19.622,-20.265,-19.775,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,-9.773,-9.177,ATcT
N#CC1CC1,"InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2",C4H5N,1,0,43.666,44.665,45.276,CCCBDB
[O-][N+](=O)O[N+](=O)[O-],InChI=1S/N2O5/c3-1(4)7-2(5)6,N2O5,1,0,3.547,3.731,2.508,ATcT
CC1CCCS1,"InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3",C5H10S,1,0,-15.270,-16.662,-15.738,CCCBDB
N#[NH+],,HN2,1,1,248.310,247.943,247.857,ATcT
ClC(Cl)Cl,InChI=1S/CHCl3/c2-1(3)4/h1H,CHCl3,1,0,-24.460,-25.300,-24.070,ATcT
C#CC#C,InChI=1S/C4H2/c1-3-4-2/h1-2H,C4H2,1,0,109.959,110.142,109.582,ATcT
C1C2CC12,"InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2",C4H6,1,0,51.900,53.404,54.215,CCCBDB
[OH3+],,H3O,1,1,143.186,143.723,143.747,ATcT
c1cccnc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,C5H5N,1,0,33.552,33.113,33.276,CCCBDB
CCC(S)C,"InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3",C4H10S,1,0,-22.971,-24.641,-23.318,CCCBDB
CC(=O)Cl,InChI=1S/C2H3ClO/c1-2(3)4/h1H3,C2H3ClO,1,0,-57.732,-58.455,-57.779,ATcT
C[CH]C,"InChI=1S/C3H7/c1-3-2/h3H,1-2H3",C3H7,2,0,21.076,20.847,21.310,ATcT
[S][O],InChI=1S/OS/c1-2,OS,3,0,1.200,1.161,0.724,Thermochemistry and Kinetics of Sulfur-Containing Molecules and Radicals
CON=O,InChI=1S/CH3NO2/c1-4-2-3/h1H3,CH3NO2,1,0,-16.099,-14.807,-15.315,ATcT
[O]Cl,InChI=1S/ClO/c1-2,ClO,2,0,24.311,24.650,24.939,ATcT
FC(F)F,InChI=1S/CHF3/c2-1(3)4/h1H,CHF3,1,0,-166.286,-168.243,-166.597,ATcT
F[C](F)F,InChI=1S/CF3/c2-1(3)4,CF3,2,0,-111.812,-113.387,-111.771,ATcT
C#CCl,InChI=1S/C2HCl/c1-2-3/h1H,C2HCl,1,0,54.708,54.235,54.292,ATcT
NC(=S)C(=S)N,"InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",C2H4N2S2,1,0,19.837,23.188,21.384,CCCBDB
C1CCC1,InChI=1S/C4H8/c1-2-4-3-1/h1-4H2,C4H8,1,0,6.649,5.807,6.552,ATcT
CC1=CCCC1,"InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3",C6H10,1,0,-0.860,-1.481,-0.599,CCCBDB
N[CH2+],InChI=1S/CH4N/c1-2/h1-2H2/q+1,CH4N,1,1,179.632,179.783,179.654,ATcT
O=[C]Cl,InChI=1S/CClO/c2-1-3,CClO,2,0,-4.904,-5.381,-4.921,ATcT
C1CO1,InChI=1S/C2H4O/c1-2-3-1/h1-2H2,C2H4O,1,0,-12.560,-13.011,-12.321,ATcT
OS(=O)(=O)O,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",H2O4S,1,0,-175.127,-175.580,-175.818,CCCBDB
FOF,InChI=1S/F2O/c1-3-2,F2O,1,0,5.868,6.376,5.265,ATcT
ON=O,"InChI=1S/HNO2/c2-1-3/h(H,2,3)",HNO2,1,0,-18.921,-18.032,-18.845,ATcT
O=NN=O,InChI=1S/N2O2/c3-1-2-4,N2O2,1,0,40.899,45.124,44.294,ATcT
[O]C=O,InChI=1S/CHO2/c2-1-3/h1H,CHO2,2,0,-30.409,-29.708,-29.397,ATcT
CCSCCC,"InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3",C5H12S,1,0,-25.031,-26.444,-25.586,CCCBDB
N[O],InChI=1S/H2NO/c1-2/h1H2,H2NO,2,0,15.421,15.679,15.396,ATcT
CSCC,"InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3",C3H8S,1,0,-14.412,-15.549,-15.064,CCCBDB
C1=CCCC1,"InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2",C5H8,1,0,8.083,7.815,8.510,ATcT
C[C]=O,InChI=1S/C2H3O/c1-2-3/h1H3,C2H3O,2,0,-2.397,-2.876,-2.600,ATcT
[CH2]CO,"InChI=1S/C2H5O/c1-2-3/h3H,1-2H2",C2H5O,2,0,-6.240,-6.629,-6.153,ATcT
C=CCCC=C,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2",C6H10,1,0,20.017,19.607,20.187,ATcT
[O-][N+](=O)Cl,InChI=1S/ClNO2/c1-2(3)4,ClNO2,1,0,2.988,3.102,2.692,CCCBDB
CCC(=O)N,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",C3H7NO,1,0,-61.888,-61.668,-61.395,CCCBDB
S,InChI=1S/H2S/h1H2,H2S,1,0,-4.924,-5.022,-3.794,CCCBDB
C=N,"InChI=1S/CH3N/c1-2/h2H,1H2",CH3N,1,0,21.114,21.244,20.616,ATcT
NCC(N)(C)C,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",C4H12N2,1,0,-21.570,-21.899,-21.659,CCCBDB
[NH-]C,"InChI=1S/CH4N/c1-2/h2H,1H3/q-1",CH4N,1,-1,32.055,31.971,32.118,ATcT
[CH3-],InChI=1S/CH3/h1H3/q-1,CH3,1,-1,32.894,33.919,34.009,ATcT
COS(=O)(=O)OC,"InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3",C2H6O4S,1,0,-164.197,-168.182,-167.812,CATCH
CC[O],"InChI=1S/C2H5O/c1-2-3/h2H2,1H3",C2H5O,2,0,-2.885,-3.746,-3.248,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,-73.720,-72.293,CCCBDB
C1=COC=C1,InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,C4H4O,1,0,-8.293,-8.656,-8.065,CCCBDB
CC(C)CO,"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",C4H10O,1,0,-67.830,-68.711,-67.832,CCCBDB
[C-]#[NH+],InChI=1S/CHN/c1-2/h2H,CHN,1,0,45.985,45.052,44.762,ATcT
[O-][N+](=O)[O-],InChI=1S/NO3/c2-1(3)4/q-1,NO3,1,-1,-73.320,-73.059,-73.671,ATcT
C=C1C=CC=C1,"InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2",C6H6,1,0,53.599,51.361,51.771,CCCBDB
O=C1CSCC1,InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2,C4H6OS,1,0,-32.330,-33.622,-32.886,CCCBDB
CC=CCC,"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3",C5H10,1,0,-6.286,-6.556,-5.926,CCCBDB
CC(S)C,"InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3",C3H8S,1,0,-18.389,-19.277,-18.141,CCCBDB
CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",C2H7N,1,0,-4.328,-4.080,-3.540,ATcT
N#N,InChI=1S/N2/c1-2,N2,1,0,0.000,0.293,0.453,ATcT
[C-]#[N+]O,InChI=1S/CHNO/c1-2-3/h3H,CHNO,1,0,55.851,55.780,55.953,ATcT
CCCCCO,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",C5H12O,1,0,-70.657,-72.125,-71.059,CCCBDB
C1CCOC1,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,C4H8O,1,0,-44.025,-44.655,-43.592,CCCBDB
CCC1CCC1,"InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3",C6H12,1,0,-6.620,-7.649,-6.531,CCCBDB
C=CC=C,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",C4H6,1,0,26.427,26.654,26.862,ATcT
OCl,InChI=1S/ClHO/c1-2/h2H,ClHO,1,0,-18.359,-18.525,-18.228,ATcT
CO[O-],,CH3O2,1,-1,-23.891,-24.024,-24.323,ATcT
CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,C3H6O,1,0,-51.685,-52.217,-51.725,ATcT
[N-]=[N+]=N,InChI=1S/HN3/c1-3-2/h1H,HN3,1,0,69.696,70.675,71.328,ATcT
[CH2]Cl,InChI=1S/CH2Cl/c1-2/h1H2,CH2Cl,2,0,27.579,27.017,27.477,ATcT
CO[O],InChI=1S/CH3O2/c1-3-2/h1H3,CH3O2,2,0,3.026,3.092,2.793,ATcT
C=C1CC(=O)O1,InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2,C4H4O2,1,0,-45.471,-46.122,-45.296,CCCBDB
[O][O],InChI=1S/O2/c1-2,O2,3,0,0.000,0.327,-0.284,ATcT
CC(Cl)(Cl)Cl,"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",C2H3Cl3,1,0,-34.656,-35.888,-34.472,ATcT
[C]C,InChI=1S/C2H3/c1-2/h1H3,C2H3,2,0,120.664,119.489,119.706,ATcT
[CH2]C(C)C,"InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3",C4H9,2,0,17.452,17.078,17.727,ATcT
NNC(=S)N,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",CH5N3S,1,0,30.641,30.951,30.778,CCCBDB
ClC=CCl,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H,C2H2Cl2,1,0,-0.607,-0.811,0.000,ATcT
[CH2+]O,"InChI=1S/CH3O/c1-2/h2H,1H2/q+1",CH3O,1,1,169.646,169.303,169.593,ATcT
[O]OO,InChI=1S/HO3/c1-3-2/h1H,HO3,2,0,5.574,7.999,6.784,ATcT
CO,"InChI=1S/CH4O/c1-2/h2H,1H3",CH4O,1,0,-48.002,-48.325,-48.005,ATcT
CCCCSC,"InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3",C5H12S,1,0,-24.419,-26.210,-25.352,CCCBDB
CC1SC1(C)C,"InChI=1S/C5H10S/c1-4-5(2,3)6-4/h4H,1-3H3",C5H10S,1,0,-5.139,-6.949,-6.025,CATCH
CC1CCCC1,"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",C6H12,1,0,-25.500,-26.346,-25.228,CCCBDB
N#CC#N,InChI=1S/C2N2/c3-1-2-4,C2N2,1,0,74.135,73.766,73.804,ATcT
COCCOC,"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",C4H10O2,1,0,-81.931,-83.917,-82.603,CCCBDB
[O-][N+](=O)O,"InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)",HNO3,1,0,-32.075,-31.755,-32.358,ATcT
[O-][N+](=O)[O],InChI=1S/NO3/c2-1(3)4,NO3,2,0,17.717,20.382,19.770,ATcT
FCF,InChI=1S/CH2F2/c2-1-3/h1H2,CH2F2,1,0,-107.691,-108.892,-107.754,ATcT
OC1=CC=CC=C1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",C6H6O,1,0,-22.256,-22.651,-22.041,ATcT
Cl[C](Cl)Cl,InChI=1S/CCl3/c2-1(3)4,CCl3,2,0,17.072,16.165,17.365,ATcT
CCC(S)(C)C,"InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3",C5H12S,1,0,-30.330,-32.083,-30.574,CCCBDB
O=[C]F,InChI=1S/CFO/c2-1-3,CFO,2,0,-42.072,-42.951,-42.352,ATcT
C1CCCN1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",C4H9N,1,0,-0.860,-1.534,-0.556,CCCBDB
C#N,InChI=1S/CHN/c1-2/h1H,CHN,1,0,30.899,31.262,31.248,ATcT
[N]=O,InChI=1S/NO/c1-2,NO,2,0,21.778,21.928,20.899,ATcT
C1#CC=CC=C1,InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H,C6H4,1,0,109.735,109.887,109.913,ATcT
C1=CC=CC=C1,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,C6H6,1,0,19.854,19.222,19.633,ATcT
CCN(CC)O,"InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3",C4H11NO,1,0,-29.104,-29.634,-28.259,CCCBDB
CCOS(=O)OC,"InChI=1S/C3H8O3S/c1-3-6-7(4)5-2/h3H2,1-2H3",C3H8O3S,1,0,-125.239,-123.563,-123.317,CATCH
CCSC(=O)C,"InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3",C4H8OS,1,0,-54.541,-55.714,-55.044,CATCH
FC1=CC=CC=C1F,InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H,C6H4F2,1,0,-67.639,-70.757,-69.329,CCCBDB
FS(F)(F)(F)(F)F,"InChI=1S/F6S/c1-7(2,3,4,5)6",F6S,1,0,-291.699,-296.808,-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,-197.554,-196.477,ATcT
C1=CCC=C1,"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2",C5H6,1,0,31.723,31.706,32.165,ATcT
[O]F,InChI=1S/FO/c1-2,FO,2,0,26.503,27.014,26.458,ATcT
CSC(C)(C)C,"InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3",C5H12S,1,0,-28.929,-30.518,-29.660,CCCBDB
CC1=CC=CC=C1,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",C7H8,1,0,11.986,11.670,12.267,ATcT
NN,InChI=1S/H4N2/c1-2/h1-2H2,H4N2,1,0,23.282,23.733,23.977,ATcT
[CH]=O,InChI=1S/CHO/c1-2/h1H,CHO,2,0,9.992,9.628,9.717,ATcT
Cc1cccs1,"InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3",C5H6S,1,0,19.957,18.958,19.409,CATCH
FC(F)=C(F)F,InChI=1S/C2F4/c3-1(4)2(5)6,C2F4,1,0,-161.264,-162.427,-160.322,ATcT
S1SSSSSSS1,InChI=1S/S8/c1-2-4-6-8-7-5-3-1,S8,1,0,24.001,23.205,24.051,CCCBDB
C=O,InChI=1S/CH2O/c1-2/h1H2,CH2O,1,0,-26.096,-26.421,-26.302,ATcT
c1ncc[nH]1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",C3H4N2,1,0,31.764,31.395,31.654,CCCBDB
Cn1nncn1,"InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3",C2H4N4,1,0,78.489,71.874,75.062,CCCBDB
C=C[O],"InChI=1S/C2H3O/c1-2-3/h2H,1H2",C2H3O,2,0,3.724,3.420,3.682,ATcT
FC1=CC=CC=C1,InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,C6H5F,1,0,-27.431,-27.872,-26.953,ATcT
[C]1=CC1,"InChI=1S/C3H3/c1-2-3-1/h1H,2H2",C3H3,2,0,124.995,124.534,124.827,ATcT
CCCCCC,"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",C6H14,1,0,-39.909,-41.385,-40.333,ATcT
[CH]F,InChI=1S/CHF/c1-2/h1H,CHF,1,0,35.521,34.448,35.017,ATcT
[CH2]C1=CC=CC=C1,"InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2",C7H7,2,0,50.531,49.537,50.103,ATcT
C1OCOCO1,InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2,C3H6O3,1,0,-111.319,-113.632,-112.122,CCCBDB
[C]=C,InChI=1S/C2H2/c1-2/h1H2,C2H2,1,0,98.511,98.184,98.195,ATcT
FC(F)(Cl)Cl,"InChI=1S/CCl2F2/c2-1(3,4)5",CCl2F2,1,0,-118.351,-119.914,-118.037,ATcT
ClC#N,InChI=1S/CClN/c2-1-3,CClN,1,0,32.440,31.795,32.151,ATcT
CC1=NCCO1,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",C4H7NO,1,0,-31.181,-30.942,-30.177,CCCBDB
CSC1CCCC1,"InChI=1S/C6H12S/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3",C6H12S,1,0,-15.464,-16.718,-15.608,CATCH
C#CCC,"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3",C4H6,1,0,39.620,39.894,39.953,ATcT
COC(C)OC,"InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3",C4H10O2,1,0,-93.150,-93.582,-92.268,CCCBDB
CC1CS1,"InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3",C3H6S,1,0,11.021,9.512,10.063,CCCBDB
FC(F)(F)Cl,"InChI=1S/CClF3/c2-1(3,4)5",CClF3,1,0,-169.694,-171.718,-169.702,ATcT
Cc1cscc1,"InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3",C5H6S,1,0,19.739,18.925,19.377,CCCBDB
C1CCOCC1,InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2,C5H10O,1,0,-53.499,-54.347,-53.098,CCCBDB
C=C,InChI=1S/C2H4/c1-2/h1-2H2,C2H4,1,0,12.522,12.669,12.740,ATcT