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,-18.233,-18.242,ATcT
CCCCS,"InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3",C4H10S,1,0,-21.104,-19.146,-21.792,CCCBDB
[O]O,InChI=1S/HO2/c1-2/h1H,HO2,2,0,2.918,2.932,-0.583,ATcT
C1=CC1,"InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2",C3H4,1,0,67.784,72.824,67.078,ATcT
[O-][N+](=O)[N+](=O)[O-],InChI=1S/N2O4/c3-1(4)2(5)6,N2O4,1,0,2.593,1.241,2.792,ATcT
OO,InChI=1S/H2O2/c1-2/h1-2H,H2O2,1,0,-32.380,-27.484,-32.245,ATcT
CCCS,"InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3",C3H8S,1,0,-16.391,-15.019,-16.738,CCCBDB
[NH2],InChI=1S/H2N/h1H2,H2N,2,0,44.460,42.217,43.778,ATcT
COCOC,"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",C3H8O2,1,0,-83.222,-79.252,-83.686,CCCBDB
CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",C2H6O,1,0,-56.080,-52.835,-56.039,ATcT
C=CC(=C)C,"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",C5H8,1,0,18.031,28.743,19.414,ATcT
CC(Cl)Cl,"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3",C2H4Cl2,1,0,-31.678,-30.546,-32.466,ATcT
FCl,InChI=1S/ClF/c1-2,ClF,1,0,-13.317,-14.360,-13.317,ATcT
[CH]=N,InChI=1S/CH2N/c1-2/h1-2H,CH2N,2,0,65.062,69.539,68.893,ATcT
N#CCCC#N,InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2,C4H4N2,1,0,50.110,60.499,49.832,CCCBDB
ClC(Cl)(Cl)Cl,"InChI=1S/CCl4/c2-1(3,4)5",CCl4,1,0,-22.866,-18.302,-20.595,ATcT
CC(C)C,"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3",C4H10,1,0,-32.208,-29.780,-32.255,ATcT
C=[CH-],"InChI=1S/C2H3/c1-2/h1H,2H2/q-1",C2H3,1,-1,55.590,63.984,60.324,ATcT
[O-]N=O,,NO2,1,-1,-44.321,-38.204,-39.147,ATcT
COCC#N,"InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3",C3H5NO,1,0,-8.521,-1.484,-8.570,CCCBDB
C1COCCO1,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,C4H8O2,1,0,-75.359,-68.130,-74.728,CCCBDB
OC#N,InChI=1S/CHNO/c2-1-3/h3H,CHNO,1,0,-3.564,1.758,-4.614,ATcT
C#CC,"InChI=1S/C3H4/c1-3-2/h1H,2H3",C3H4,1,0,44.398,52.497,43.799,ATcT
[OH-],,HO,1,-1,-33.238,-14.942,-16.187,ATcT
[O-]C1=CC=CC=C1,,C6H5O,1,-1,-38.614,-19.747,-35.542,ATcT
[CH]=CC,"InChI=1S/C3H5/c1-3-2/h1,3H,2H3",C3H5,2,0,63.862,68.432,63.844,ATcT
Cc1ccno1,"InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3",C4H5NO,1,0,8.141,15.341,8.352,CCCBDB
CC,InChI=1S/C2H6/c1-2/h1-2H3,C2H6,1,0,-20.067,-20.120,-20.739,ATcT
C1COC1,InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2,C3H6O,1,0,-19.240,-15.523,-19.749,CCCBDB
C=C=[CH-],"InChI=1S/C3H3/c1-3-2/h1H,2H2/q-1",C3H3,1,-1,62.725,73.673,66.122,ATcT
F[C]F,InChI=1S/CF2/c2-1-3,CF2,1,0,-46.240,-46.615,-43.872,ATcT
[O-]Br,InChI=1S/BrO/c1-2/q-1,BrO,1,-1,-24.768,-17.299,-19.852,ATcT
S=C=S,InChI=1S/CS2/c2-1-3,CS2,1,0,27.868,34.363,26.935,CATCH
SCCCCS,"InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2",C4H10S2,1,0,-12.079,-9.934,-12.751,CCCBDB
CCF,"InChI=1S/C2H5F/c1-2-3/h2H2,1H3",C2H5F,1,0,-65.026,-65.825,-65.150,ATcT
CC#CC,InChI=1S/C4H6/c1-3-4-2/h1-2H3,C4H6,1,0,34.892,43.146,33.519,ATcT
C[CH]O,"InChI=1S/C2H5O/c1-2-3/h2-3H,1H3",C2H5O,2,0,-13.248,-11.500,-14.781,ATcT
O=[C]O,"InChI=1S/CHO2/c2-1-3/h(H,2,3)",CHO2,2,0,-44.015,-37.576,-43.034,ATcT
[N-]=[N+]=O,InChI=1S/N2O/c1-2-3,N2O,1,0,19.733,17.335,17.731,ATcT
[CH],InChI=1S/CH/h1H,CH,2,0,142.483,145.662,145.739,ATcT
[SH],InChI=1S/HS/h1H,HS,2,0,33.908,33.522,34.709,Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion
C=[C]C,"InChI=1S/C3H5/c1-3-2/h1H2,2H3",C3H5,2,0,60.339,64.012,59.424,ATcT
CCCC,"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3",C4H10,1,0,-30.105,-28.552,-31.027,ATcT
[NH2-],InChI=1S/H2N/h1H2/q-1,H2N,1,-1,26.773,39.227,40.788,ATcT
NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,C2H8N2,1,0,-4.070,-7.801,-4.268,CCCBDB
[C-]#CC,InChI=1S/C3H3/c1-3-2/h1H3/q-1,C3H3,1,-1,62.376,73.641,64.865,ATcT
C=C(C)C,"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3",C4H8,1,0,-4.092,1.437,-4.001,ATcT
[C]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H,C6H5,2,0,80.504,94.590,80.057,ATcT
[C]F,InChI=1S/CF/c1-2,CF,2,0,58.972,58.978,60.350,ATcT
CC[O-],"InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1",C2H5O,1,-1,-42.612,-34.828,-36.787,ATcT
FC(F)(F)F,"InChI=1S/CF4/c2-1(3,4)5",CF4,1,0,-223.086,-226.844,-221.356,ATcT
[CH-]=C=O,InChI=1S/C2HO/c1-2-3/h1H/q-1,C2HO,1,-1,-11.295,-0.733,-7.497,ATcT
O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,C6H10O,1,0,-55.234,-45.888,-54.558,CCCBDB
[CH]=C,"InChI=1S/C2H3/c1-2/h1H,2H2",C2H3,2,0,70.970,74.857,71.197,ATcT
N#CCC#N,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,C3H2N2,1,0,63.647,71.193,61.454,CCCBDB
CN(C(=S)N(C)C)C,InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3,C5H12N2S,1,0,10.731,10.761,11.523,CATCH
N=C=O,InChI=1S/CHNO/c2-1-3/h2H,CHNO,1,0,-28.403,-26.934,-30.608,ATcT
[H][H],InChI=1S/H2/h1H,H2,1,0,0.000,-0.167,0.000,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,-65.107,-68.611,CCCBDB
[NH],InChI=1S/HN/h1H,HN,3,0,85.753,83.464,84.245,ATcT
c1scnc1C#N,InChI=1S/C4H2N2S/c5-1-4-2-7-3-6-4/h2-3H,C4H2N2S,1,0,70.220,83.194,71.038,CATCH
ClN=O,InChI=1S/ClNO/c1-2-3,ClNO,1,0,12.559,14.552,13.416,ATcT
BrBr,InChI=1S/Br2/c1-2,Br2,1,0,7.383,4.533,7.383,ATcT
CCCCCCC,"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",C7H16,1,0,-44.833,-40.579,-45.837,ATcT
CCC1=CC=CC=C1,"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",C8H10,1,0,7.103,23.006,6.695,ATcT
C=[N],InChI=1S/CH2N/c1-2/h1H2,CH2N,2,0,56.955,56.683,55.333,ATcT
SCCC(C)C,"InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",C5H12S,1,0,-27.400,-24.168,-27.742,CCCBDB
[O]Br,InChI=1S/BrO/c1-2,BrO,2,0,29.543,29.798,27.245,ATcT
N[NH],"InChI=1S/H3N2/c1-2/h1H,2H2",H3N2,2,0,53.604,45.968,51.748,ATcT
C#CF,InChI=1S/C2HF/c1-2-3/h1H,C2HF,1,0,25.239,29.990,23.514,ATcT
O=S=O,InChI=1S/O2S/c1-3-2,O2S,1,0,-70.939,-61.268,-68.209,CCCBDB
CCC(C)Cl,"InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",C4H9Cl,1,0,-39.833,-37.541,-40.667,CCCBDB
c1cccs1,InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H,C4H4S,1,0,27.462,38.316,27.200,CATCH
N=[N],InChI=1S/HN2/c1-2/h1H,HN2,2,0,59.572,55.458,59.025,ATcT
FOOF,InChI=1S/F2O2/c1-3-4-2,F2O2,1,0,7.545,9.065,6.776,ATcT
CC1CO1,"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",C3H6O,1,0,-22.400,-18.961,-23.187,CCCBDB
C=[O+][O-],InChI=1S/CH2O2/c1-3-2/h1H2,CH2O2,1,0,25.072,32.858,27.790,ATcT
[O]N=O,InChI=1S/NO2/c2-1-3,NO2,2,0,8.138,6.165,5.222,ATcT
[C-]#N,InChI=1S/CN/c1-2/q-1,CN,1,-1,16.073,23.206,19.341,ATcT
Cl[CH]Cl,InChI=1S/CHCl2/c2-1-3/h1H,CHCl2,2,0,21.537,20.409,19.340,ATcT
COS(=O)OC,InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3,C2H6O3S,1,0,-115.500,-101.389,-112.233,CCCBDB
C=COC=C,"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",C4H6O,1,0,-3.031,6.550,-3.295,CCCBDB
ClCCl,InChI=1S/CH2Cl2/c2-1-3/h1H2,CH2Cl2,1,0,-22.565,-22.230,-23.223,ATcT
[O-][N+]#C,InChI=1S/CHNO/c1-2-3/h1H,CHNO,1,0,40.502,42.818,40.477,ATcT
C1CCS1,InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2,C3H6S,1,0,14.603,17.715,13.453,CCCBDB
c1ccn[nH]1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",C3H4N2,1,0,42.878,43.932,42.497,CCCBDB
CCCCCCCC,"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",C8H18,1,0,-49.783,-44.759,-50.945,ATcT
Cc1ccon1,"InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3",C4H5NO,1,0,8.521,16.397,9.408,CCCBDB
CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",C2H4O2,1,0,-103.401,-97.630,-103.939,ATcT
OCCO,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",C2H6O2,1,0,-93.078,-86.933,-92.721,ATcT
C[C](C)C,InChI=1S/C4H9/c1-4(2)3/h1-3H3,C4H9,2,0,11.984,13.328,10.776,ATcT
SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",C2H6S2,1,0,-2.230,-1.706,-2.668,CCCBDB
C=C=CC,"InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3",C4H6,1,0,38.791,45.804,37.403,CCCBDB
OOO,InChI=1S/H2O3/c1-3-2/h1-2H,H2O3,1,0,-21.642,-16.170,-23.201,ATcT
C1CCCS1,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,C4H8S,1,0,-8.150,-3.188,-8.378,CATCH
O=C[O-],,CHO2,1,-1,-111.508,-103.476,-107.612,ATcT
OON=O,InChI=1S/HNO3/c2-1-4-3/h3H,HNO3,1,0,-3.475,0.292,-4.167,ATcT
[S][S],InChI=1S/S2/c1-2,S2,3,0,30.736,31.026,29.699,NIST Chemistry WebBook
O=[N+]=O,InChI=1S/NO2/c2-1-3/q+1,NO2,1,1,229.020,228.744,223.964,ATcT
c1ncn[nH]1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",C2H3N3,1,0,46.056,43.717,46.265,CCCBDB
[O-][N+](=O)c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,C6H5NO2,1,0,16.379,29.213,14.329,CCCBDB
[C-]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1,C6H5,1,-1,55.213,74.154,59.621,ATcT
C1CC1,InChI=1S/C3H6/c1-2-3-1/h1-3H2,C3H6,1,0,12.818,14.284,11.501,ATcT
[CH]O,InChI=1S/CH2O/c1-2/h1-2H,CH2O,1,0,26.035,30.032,27.601,ATcT
NCC(C)C,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",C4H11N,1,0,-23.571,-22.950,-23.349,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,-63.159,-75.025,CCCBDB
ClCCCl,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,C2H4Cl2,1,0,-31.174,-31.028,-32.948,ATcT
CC(C)(C)C,"InChI=1S/C5H12/c1-5(2,3)4/h1-4H3",C5H12,1,0,-40.050,-35.875,-39.277,ATcT
C=C(Cl)Cl,InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,C2H2Cl2,1,0,0.698,5.423,0.539,ATcT
CCCl,"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",C2H5Cl,1,0,-26.620,-26.283,-27.553,ATcT
CS(=O)C,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,C2H6OS,1,0,-36.162,-31.961,-37.530,CATCH
O=S(=O)=O,InChI=1S/O3S/c1-4(2)3,O3S,1,0,-94.622,-84.620,-95.032,CCCBDB
ClC#CCl,InChI=1S/C2Cl2/c3-1-2-4,C2Cl2,1,0,55.782,62.937,53.865,ATcT
CCC,"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",C3H8,1,0,-25.103,-24.158,-25.705,ATcT
N=O,InChI=1S/HNO/c1-2/h1H,HNO,1,0,25.564,26.503,24.893,ATcT
CF,InChI=1S/CH3F/c1-2/h1H3,CH3F,1,0,-56.279,-57.389,-55.786,ATcT
[Cl][Cl],InChI=1S/Cl2/c1-2,Cl2,1,0,0.000,-0.137,0.000,ATcT
C#C,InChI=1S/C2H2/c1-2/h1-2H,C2H2,1,0,54.558,63.392,55.621,ATcT
CC=CC,"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3",C4H8,1,0,-2.706,2.238,-3.200,ATcT
[CH]1C=C1,InChI=1S/C3H3/c1-2-3-1/h1-3H,C3H3,2,0,116.076,120.236,114.413,ATcT
CCC(CS)C,"InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3",C5H12S,1,0,-27.421,-24.077,-27.651,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,-16.609,-28.357,Cioslowski
CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",CH5N,1,0,-5.191,-7.351,-4.966,ATcT
FC#CF,InChI=1S/C2F2/c3-1-2-4,C2F2,1,0,1.336,3.290,-1.891,ATcT
CCCCC,"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",C5H12,1,0,-34.986,-32.370,-35.773,ATcT
[C]=C=C,InChI=1S/C3H2/c1-3-2/h1H2,C3H2,1,0,132.784,143.477,135.849,ATcT
COC(C)C,"InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3",C4H10O,1,0,-60.239,-56.083,-60.001,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,-0.793,-17.620,CCCBDB
Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",C6H6S,1,0,26.864,41.356,26.729,CATCH
[CH]=C=O,InChI=1S/C2HO/c1-2-3/h1H,C2HO,2,0,42.565,47.399,40.635,ATcT
CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",C3H8O,1,0,-65.241,-60.899,-65.031,ATcT
C=C=C,InChI=1S/C3H4/c1-3-2/h1-2H2,C3H4,1,0,45.385,51.701,44.228,ATcT
ClBr,InChI=1S/BrCl/c1-2,BrCl,1,0,3.451,1.975,3.451,ATcT
CC(F)F,"InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3",C2H4F2,1,0,-120.167,-121.864,-119.894,ATcT
O=S=S,InChI=1S/OS2/c1-3-2,OS2,1,0,-13.394,-3.059,-13.394,CCCBDB
O=CC=O,InChI=1S/C2H2O2/c3-1-2-4/h1-2H,C2H2O2,1,0,-50.801,-42.828,-49.657,ATcT
C1CCCCC1,InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,C6H12,1,0,-29.446,-23.712,-29.279,ATcT
Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",C4H5NS,1,0,26.709,34.406,26.346,CCCBDB
CC(S)(C)C,"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3",C4H10S,1,0,-25.989,-22.339,-24.985,CCCBDB
NC1CCC1,"InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2",C4H9N,1,0,9.799,11.148,9.513,CCCBDB
SCC(C)(C)C,"InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3",C5H12S,1,0,-30.760,-26.269,-29.843,CCCBDB
O=CCl,InChI=1S/CHClO/c2-1-3/h1H,CHClO,1,0,-43.781,-40.988,-44.435,ATcT
C=C=O,InChI=1S/C2H2O/c1-2-3/h1H2,C2H2O,1,0,-11.589,-6.900,-13.587,ATcT
C=COCC,"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3",C4H8O,1,0,-33.499,-27.259,-34.140,CCCBDB
CC(=O)C(C)C,"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",C5H10O,1,0,-62.756,-56.133,-62.640,CCCBDB
S=C1SCCS1,InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2,C3H4S3,1,0,22.419,38.296,28.687,CATCH
CCCCCS,"InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3",C5H12S,1,0,-26.489,-23.322,-26.895,CCCBDB
C1=CCCCC1,"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",C6H10,1,0,-1.033,7.725,-0.804,CCCBDB
C[O],InChI=1S/CH3O/c1-2/h1H3,CH3O,2,0,5.167,3.701,2.670,ATcT
O=C(Cl)Cl,InChI=1S/CCl2O/c2-1(3)4,CCl2O,1,0,-52.373,-49.299,-53.397,ATcT
FC#N,InChI=1S/CFN/c2-1-3,CFN,1,0,2.177,3.649,1.156,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",C9H12,1,0,1.869,18.655,1.416,CCCBDB
[C]C#C,InChI=1S/C3H/c1-3-2/h1H,C3H,2,0,172.631,183.160,174.230,ATcT
[NH4+],,H4N,1,1,150.987,146.253,149.375,ATcT
[CH]Cl,InChI=1S/CHCl/c1-2/h1H,CHCl,1,0,76.606,79.551,79.054,ATcT
[C+]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q+1,C6H5,1,1,271.432,284.033,269.501,ATcT
[CH-]=O,InChI=1S/CHO/c1-2/h1H/q-1,CHO,1,-1,2.873,11.446,8.572,ATcT
CSC(C)C,"InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3",C4H10S,1,0,-21.429,-18.427,-22.381,CCCBDB
OCCBr,"InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2",C2H5BrO,1,0,-52.732,-49.523,-52.066,ATcT
C[CH2],"InChI=1S/C2H5/c1-2/h1H2,2H3",C2H5,2,0,28.650,28.848,28.151,ATcT
[O-][O+]=O,InChI=1S/O3/c1-3-2,O3,1,0,33.875,45.987,33.875,ATcT
Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",C6H7N,1,0,20.801,32.056,19.676,CCCBDB
CC(=S)N,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",C2H5NS,1,0,3.035,3.958,1.547,CATCH
[C]#CC,InChI=1S/C3H3/c1-3-2/h1H3,C3H3,2,0,125.724,134.514,125.739,ATcT
Cl,InChI=1S/ClH/h1H,ClH,1,0,-22.030,-22.351,-22.030,ATcT
O,InChI=1S/H2O/h1H2,H2O,1,0,-57.802,-53.371,-55.860,ATcT
C1CC=CS1,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2",C4H6S,1,0,21.678,27.601,19.448,CATCH
C=CO,"InChI=1S/C2H4O/c1-2-3/h2-3H,1H2",C2H4O,1,0,-29.625,-24.163,-30.330,ATcT
FCCF,InChI=1S/C2H4F2/c3-1-2-4/h1-2H2,C2H4F2,1,0,-107.043,-108.741,-106.771,ATcT
C=[O+],InChI=1S/CH2O/c1-2/h1H2/q+1,CH2O,2,1,224.969,224.873,222.077,ATcT
C=C(F)F,InChI=1S/C2H2F2/c1-2(3)4/h1H2,C2H2F2,1,0,-83.810,-83.484,-84.477,ATcT
CCC(CN)N,"InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3",C4H12N2,1,0,-17.579,-18.707,-17.030,CCCBDB
NC(=S)N,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",CH4N2S,1,0,5.473,1.081,1.673,CCCBDB
[CH2]O,"InChI=1S/CH3O/c1-2/h2H,1H2",CH3O,2,0,-4.015,-2.258,-4.611,ATcT
O=C=O,InChI=1S/CO2/c2-1-3,CO2,1,0,-94.043,-88.726,-94.627,ATcT
OOCl,InChI=1S/ClHO2/c1-3-2/h2H,ClHO2,1,0,-0.320,3.900,-0.821,ATcT
[OH],InChI=1S/HO/h1H,HO,2,0,8.958,10.738,9.493,ATcT
[O-][N+](=O)C,InChI=1S/CH3NO2/c1-2(3)4/h1H3,CH3NO2,1,0,-17.866,-17.863,-17.983,ATcT
[O-][N+](=O)OC,InChI=1S/CH3NO3/c1-5-2(3)4/h1H3,CH3NO3,1,0,-29.159,-29.721,-30.249,CCCBDB
O=N[N+](=O)[O-],InChI=1S/N2O3/c3-1-2(4)5,N2O3,1,0,20.705,21.708,21.812,CCCBDB
NCC(N)C,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",C3H10N2,1,0,-12.830,-15.069,-12.464,CCCBDB
CC(C)C(C)C,"InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",C6H14,1,0,-42.495,-37.069,-41.400,CCCBDB
CCCOC,"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3",C4H10O,1,0,-56.888,-53.557,-57.476,CCCBDB
C=CC,"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3",C3H6,1,0,4.775,9.112,4.601,ATcT
SC1CCCC1,"InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2",C5H10S,1,0,-11.420,-6.243,-11.052,CCCBDB
[CH3+],InChI=1S/CH3/h1H3/q+1,CH3,1,1,261.781,260.907,261.138,ATcT
C[NH],"InChI=1S/CH4N/c1-2/h2H,1H3",CH4N,2,0,42.199,38.914,40.518,ATcT
C1CCCSC1,InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2,C5H10S,1,0,-15.177,-9.563,-15.681,CATCH
NO,"InChI=1S/H3NO/c1-2/h2H,1H2",H3NO,1,0,-10.425,-10.896,-9.133,ATcT
CN[CH2],"InChI=1S/C2H6N/c1-3-2/h3H,1H2,2H3",C2H6N,2,0,36.114,33.435,35.784,ATcT
CCC=O,"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3",C3H6O,1,0,-44.646,-40.595,-45.246,ATcT
[N-]=C,InChI=1S/CH2N/c1-2/h1H2/q-1,CH2N,1,-1,45.165,50.795,49.445,ATcT
OF,InChI=1S/FHO/c1-2/h2H,FHO,1,0,-20.865,-19.519,-20.772,ATcT
C[O-],InChI=1S/CH3O/c1-2/h1H3/q-1,CH3O,1,-1,-31.121,-24.289,-25.321,ATcT
ClS(=O)(=O)Cl,"InChI=1S/Cl2O2S/c1-5(2,3)4",Cl2O2S,1,0,-84.799,-77.152,-84.799,CCCBDB
[O]C1=CC=CC=C1,InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H,C6H5O,2,0,13.403,27.798,12.002,ATcT
O=C(F)F,InChI=1S/CF2O/c2-1(3)4,CF2O,1,0,-144.957,-145.157,-145.364,ATcT
CCOCC#N,"InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3",C4H7NO,1,0,-16.611,-9.050,-17.064,CCCBDB
COC=O,"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3",C2H4O2,1,0,-85.511,-80.761,-85.928,ATcT
CC=O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",C2H4O,1,0,-39.541,-35.997,-39.721,ATcT
C1OO1,InChI=1S/CH2O2/c1-2-3-1/h1H2,CH2O2,1,0,0.425,5.754,1.112,ATcT
Cn1cccc1,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",C5H7N,1,0,24.651,31.278,24.730,CCCBDB
COC,InChI=1S/C2H6O/c1-3-2/h1-2H3,C2H6O,1,0,-43.987,-42.002,-44.065,ATcT
n1cncnc1,InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H,C3H3N3,1,0,53.984,55.309,52.805,CCCBDB
CCC(C)O,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",C4H10O,1,0,-69.957,-65.031,-70.090,CCCBDB
[O-]O,,HO2,1,-1,-21.876,-8.107,-11.623,ATcT
S=c1sc2c(s1)cccc2,InChI=1S/C7H4S3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,C7H4S3,1,0,57.839,83.794,60.348,CATCH
[C-]#[O+],InChI=1S/CO/c1-2,CO,1,0,-26.415,-18.931,-26.415,ATcT
SCC(C)C,"InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3",C4H10S,1,0,-23.059,-20.411,-23.057,CCCBDB
FF,InChI=1S/F2/c1-2,F2,1,0,0.000,-1.236,0.000,ATcT
CC(C(C)C)S,"InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3",C5H12S,1,0,-28.910,-25.161,-28.735,CCCBDB
[CH]=C=[CH],InChI=1S/C3H2/c1-3-2/h1-2H,C3H2,3,0,130.588,136.019,128.391,ATcT
O=C(O)O,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)",CH2O3,1,0,-146.489,-139.833,-147.798,ATcT
O=C=S,InChI=1S/COS/c2-1-3,COS,1,0,-33.939,-28.450,-35.114,CATCH
O=[C+]O,"InChI=1S/CHO2/c2-1-3/h(H,2,3)/q+1",CHO2,1,1,142.830,146.901,141.443,ATcT
O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",CH2O2,1,0,-90.430,-85.423,-90.804,ATcT
C=CCC,"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3",C4H8,1,0,-0.022,5.471,0.033,ATcT
C1=CCC1,"InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2",C4H6,1,0,38.179,44.743,38.069,ATcT
[C]#N,InChI=1S/CN/c1-2,CN,2,0,105.160,114.819,110.954,ATcT
CC(N)(C)C,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",C4H11N,1,0,-28.848,-27.181,-27.580,CCCBDB
O=CF,InChI=1S/CHFO/c2-1-3/h1H,CHFO,1,0,-91.355,-89.569,-91.071,ATcT
N#CC#CC#N,InChI=1S/C4N2/c5-3-1-2-4-6,C4N2,1,0,127.500,146.164,128.346,CCCBDB
[CH3],InChI=1S/CH3/h1H3,CH3,2,0,34.994,35.327,35.558,ATcT
[CH2]CC,"InChI=1S/C3H7/c1-3-2/h1,3H2,2H3",C3H7,2,0,24.109,25.032,23.408,ATcT
CCCC(=O)N,"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)",C4H9NO,1,0,-66.723,-64.554,-68.057,CCCBDB
CCS,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",C2H6S,1,0,-11.066,-10.816,-11.607,CATCH
ClOOCl,InChI=1S/Cl2O2/c1-3-4-2,Cl2O2,1,0,31.386,36.057,31.375,ATcT
C1=COCCC1,"InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2",C5H8O,1,0,-26.962,-18.988,-28.034,CCCBDB
[O]OF,InChI=1S/FO2/c1-3-2,FO2,2,0,5.997,8.025,5.745,ATcT
SCCCS,"InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2",C3H8S2,1,0,-7.130,-6.195,-8.085,CCCBDB
OCCCl,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",C2H5ClO,1,0,-63.757,-59.692,-63.546,ATcT
[O]C#N,InChI=1S/CNO/c2-1-3,CNO,2,0,30.473,31.552,26.425,ATcT
[CH2]C=C,"InChI=1S/C3H5/c1-3-2/h3H,1-2H2",C3H5,2,0,40.110,44.074,39.486,ATcT
C=CC1=CC=CC=C1,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",C8H8,1,0,35.452,55.409,36.135,ATcT
N=N,InChI=1S/H2N2/c1-2/h1-2H,H2N2,1,0,47.789,45.159,49.506,ATcT
COO,"InChI=1S/CH4O2/c1-3-2/h2H,1H3",CH4O2,1,0,-30.557,-26.256,-30.803,ATcT
ClOCl,InChI=1S/Cl2O/c1-3-2,Cl2O,1,0,18.635,21.700,19.290,ATcT
[CH2],InChI=1S/CH2/h1H2,CH2,3,0,93.592,94.791,94.945,ATcT
CC=NO,"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3",C2H5NO,1,0,-5.390,-2.417,-4.492,CCCBDB
CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,C3H9N,1,0,-6.618,-7.225,-4.756,ATcT
Br,InChI=1S/BrH/h1H,BrH,1,0,-8.501,-11.123,-8.501,ATcT
CCCO,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",C3H8O,1,0,-61.013,-56.911,-61.042,ATcT
N,InChI=1S/H3N/h1H3,H3N,1,0,-10.888,-12.619,-10.277,ATcT
CSSC,InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,C2H6S2,1,0,-5.784,-4.950,-8.376,CATCH
Cl[C]Cl,InChI=1S/CCl2/c2-1-3,CCl2,1,0,55.131,58.361,57.215,ATcT
C=C(CC)CC,"InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3",C6H12,1,0,-13.401,-5.694,-12.988,CCCBDB
O=C1CCCO1,InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,C4H6O2,1,0,-87.596,-80.650,-88.909,CCCBDB
FBr,InChI=1S/BrF/c1-2,BrF,1,0,-14.065,-16.799,-14.065,CCCBDB
[CH2-]C=O,"InChI=1S/C2H3O/c1-2-3/h2H,1H2/q-1",C2H3O,1,-1,-38.391,-29.959,-33.761,ATcT
S1CC=CC1,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2",C4H6S,1,0,20.770,27.945,19.792,CATCH
C1=CC=1,InChI=1S/C3H2/c1-2-3-1/h1-2H,C3H2,1,0,118.573,124.010,115.300,ATcT
C[CH]CC,"InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3",C4H9,2,0,15.636,17.438,14.886,ATcT
c1ccc(cc1)[CH2-],"InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2/q-1",C7H7,1,-1,29.422,48.594,33.134,ATcT
F,InChI=1S/FH/h1H,FH,1,0,-65.183,-63.713,-65.183,ATcT
C=CF,"InChI=1S/C2H3F/c1-2-3/h2H,1H2",C2H3F,1,0,-34.042,-31.735,-34.022,ATcT
CC1CSCC1,"InChI=1S/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3",C5H10S,1,0,-14.469,-8.910,-15.028,CCCBDB
C,InChI=1S/CH4/h1H4,CH4,1,0,-17.812,-18.141,-17.833,ATcT
C1CCCNC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",C5H11N,1,0,-11.269,-8.954,-10.546,CCCBDB
NC1CCCC1,"InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2",C5H11N,1,0,-13.112,-9.993,-12.556,CCCBDB
[CH2]N,InChI=1S/CH4N/c1-2/h1-2H2,CH4N,2,0,35.626,32.414,34.722,ATcT
CC(=O)C(C)=O,InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,C4H6O2,1,0,-78.095,-69.615,-78.299,ATcT
[CH2]CCC,"InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3",C4H9,2,0,19.125,20.810,18.258,ATcT
CCS(=O)CC,"InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3",C4H10OS,1,0,-49.140,-41.751,-49.175,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,-12.069,-23.385,CATCH
CCC(C)C,"InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",C5H12,1,0,-36.642,-33.230,-36.632,ATcT
[CH+]=O,InChI=1S/CHO/c1-2/h1H/q+1,CHO,1,1,197.710,204.316,201.443,ATcT
CS,"InChI=1S/CH4S/c1-2/h2H,1H3",CH4S,1,0,-5.459,-5.884,-5.747,CCCBDB
O=C1CCCS1,InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2,C4H6OS,1,0,-46.891,-33.242,-41.537,CCCBDB
OBr,InChI=1S/BrHO/c1-2/h2H,BrHO,1,0,-14.861,-13.680,-17.478,ATcT
CSC,InChI=1S/C2H6S/c1-3-2/h1-2H3,C2H6S,1,0,-8.963,-8.584,-10.683,CATCH
[CH]C,"InChI=1S/C2H4/c1-2/h1H,2H3",C2H4,3,0,84.680,84.782,84.009,ATcT
CCl,InChI=1S/CH3Cl/c1-2/h1H3,CH3Cl,1,0,-19.622,-20.128,-20.470,ATcT
O=CC1=CC=CC=C1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,C7H6O,1,0,-8.848,9.673,-8.815,ATcT
N#CC1CC1,"InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2",C4H5N,1,0,43.666,51.253,43.447,CCCBDB
[O-][N+](=O)O[N+](=O)[O-],InChI=1S/N2O5/c3-1(4)7-2(5)6,N2O5,1,0,3.547,1.654,2.661,ATcT
CC1CCCS1,"InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3",C5H10S,1,0,-15.270,-9.092,-15.210,CCCBDB
N#[NH+],,HN2,1,1,248.310,246.858,247.488,ATcT
ClC(Cl)Cl,InChI=1S/CHCl3/c2-1(3)4/h1H,CHCl3,1,0,-24.460,-22.301,-23.944,ATcT
C#CC#C,InChI=1S/C4H2/c1-3-4-2/h1-2H,C4H2,1,0,109.959,126.702,109.925,ATcT
C1C2CC12,"InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2",C4H6,1,0,51.900,57.380,52.433,CCCBDB
[OH3+],,H3O,1,1,143.186,144.124,140.390,ATcT
c1cccnc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,C5H5N,1,0,33.552,43.221,32.749,CCCBDB
CCC(S)C,"InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3",C4H10S,1,0,-22.971,-20.626,-23.272,CCCBDB
CC(=O)Cl,InChI=1S/C2H3ClO/c1-2(3)4/h1H3,C2H3ClO,1,0,-57.732,-54.208,-58.582,ATcT
C[CH]C,"InChI=1S/C3H7/c1-3-2/h3H,1-2H3",C3H7,2,0,21.076,21.132,19.507,ATcT
[S][O],InChI=1S/OS/c1-2,OS,3,0,1.200,2.907,0.252,Thermochemistry and Kinetics of Sulfur-Containing Molecules and Radicals
CON=O,InChI=1S/CH3NO2/c1-4-2-3/h1H3,CH3NO2,1,0,-16.099,-13.759,-15.733,ATcT
[O]Cl,InChI=1S/ClO/c1-2,ClO,2,0,24.311,24.489,23.284,ATcT
FC(F)F,InChI=1S/CHF3/c2-1(3)4/h1H,CHF3,1,0,-166.286,-169.370,-165.177,ATcT
F[C](F)F,InChI=1S/CF3/c2-1(3)4,CF3,2,0,-111.812,-116.220,-112.105,ATcT
C#CCl,InChI=1S/C2HCl/c1-2-3/h1H,C2HCl,1,0,54.708,61.839,53.418,ATcT
NC(=S)C(=S)N,"InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",C2H4N2S2,1,0,19.837,24.846,20.643,CCCBDB
C1CCC1,InChI=1S/C4H8/c1-2-4-3-1/h1-4H2,C4H8,1,0,6.649,9.081,5.370,ATcT
CC1=CCCC1,"InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3",C6H10,1,0,-0.860,7.834,-0.696,CCCBDB
N[CH2+],InChI=1S/CH4N/c1-2/h1-2H2/q+1,CH4N,1,1,179.632,176.824,179.131,ATcT
O=[C]Cl,InChI=1S/CClO/c2-1-3,CClO,2,0,-4.904,-1.633,-5.157,ATcT
C1CO1,InChI=1S/C2H4O/c1-2-3-1/h1-2H2,C2H4O,1,0,-12.560,-9.873,-13.172,ATcT
CCBr,"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",C2H5Br,1,0,-15.074,-16.125,-16.084,ATcT
OS(=O)(=O)O,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",H2O4S,1,0,-175.127,-161.794,-176.535,CCCBDB
FOF,InChI=1S/F2O/c1-3-2,F2O,1,0,5.868,4.206,4.189,ATcT
ON=O,"InChI=1S/HNO2/c2-1-3/h(H,2,3)",HNO2,1,0,-18.921,-17.141,-19.329,ATcT
O=NN=O,InChI=1S/N2O2/c3-1-2-4,N2O2,1,0,40.899,49.976,48.634,ATcT
[O]C=O,InChI=1S/CHO2/c2-1-3/h1H,CHO2,2,0,-30.409,-27.087,-31.223,ATcT
CCSCCC,"InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3",C5H12S,1,0,-25.031,-21.666,-26.548,CCCBDB
N[O],InChI=1S/H2NO/c1-2/h1H2,H2NO,2,0,15.421,9.827,12.835,ATcT
FC(F)Br,InChI=1S/CHBrF2/c2-1(3)4/h1H,CHBrF2,1,0,-101.350,-104.955,-101.396,ATcT
CSCC,"InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3",C3H8S,1,0,-14.412,-13.123,-16.149,CCCBDB
C1=CCCC1,"InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2",C5H8,1,0,8.083,16.318,8.717,ATcT
C[C]=O,InChI=1S/C2H3O/c1-2-3/h1H3,C2H3O,2,0,-2.397,0.889,-2.912,ATcT
[CH2]CO,"InChI=1S/C2H5O/c1-2-3/h3H,1-2H2",C2H5O,2,0,-6.240,-3.113,-6.394,ATcT
C=CCCC=C,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2",C6H10,1,0,20.017,30.791,20.534,ATcT
[O-][N+](=O)Cl,InChI=1S/ClNO2/c1-2(3)4,ClNO2,1,0,2.988,1.819,2.131,CCCBDB
CCC(=O)N,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",C3H7NO,1,0,-61.888,-60.260,-62.835,CCCBDB
S,InChI=1S/H2S/h1H2,H2S,1,0,-4.924,-5.845,-3.472,CCCBDB
C=N,"InChI=1S/CH3N/c1-2/h2H,1H2",CH3N,1,0,21.114,21.848,21.279,ATcT
NCC(N)(C)C,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",C4H12N2,1,0,-21.570,-21.420,-19.743,CCCBDB
[NH-]C,"InChI=1S/CH4N/c1-2/h2H,1H3/q-1",CH4N,1,-1,32.055,37.965,39.569,ATcT
[CH3-],InChI=1S/CH3/h1H3/q-1,CH3,1,-1,32.894,41.780,42.011,ATcT
COS(=O)(=O)OC,"InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3",C2H6O4S,1,0,-164.197,-153.176,-167.491,CATCH
CC[O],"InChI=1S/C2H5O/c1-2-3/h2H2,1H3",C2H5O,2,0,-2.885,-3.947,-5.906,ATcT
O=C(Br)Br,InChI=1S/CBr2O/c2-1(3)4,CBr2O,1,0,-27.220,-26.335,-27.809,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,-62.301,-74.167,CCCBDB
C1=COC=C1,InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,C4H4O,1,0,-8.293,2.187,-8.893,CCCBDB
CC(C)CO,"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",C4H10O,1,0,-67.830,-62.402,-67.461,CCCBDB
[C-]#[NH+],InChI=1S/CHN/c1-2/h2H,CHN,1,0,45.985,48.232,45.148,ATcT
[O-][N+](=O)[O-],InChI=1S/NO3/c2-1(3)4/q-1,NO3,1,-1,-73.320,-71.423,-70.919,ATcT
C=C1C=CC=C1,"InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2",C6H6,1,0,53.599,68.291,53.835,CCCBDB
O=C1CSCC1,InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2,C4H6OS,1,0,-32.330,-25.067,-33.362,CCCBDB
CC=CCC,"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3",C5H10,1,0,-6.286,-0.225,-6.590,CCCBDB
CC(S)C,"InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3",C3H8S,1,0,-18.389,-16.466,-18.185,CCCBDB
CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",C2H7N,1,0,-4.328,-6.114,-3.687,ATcT
N#N,InChI=1S/N2/c1-2,N2,1,0,0.000,0.974,0.823,ATcT
[C-]#[N+]O,InChI=1S/CHNO/c1-2-3/h3H,CHNO,1,0,55.851,59.487,55.825,ATcT
CCCCCO,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",C5H12O,1,0,-70.657,-65.127,-71.114,CCCBDB
C1CCOC1,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,C4H8O,1,0,-44.025,-38.346,-43.500,CCCBDB
CCC1CCC1,"InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3",C6H12,1,0,-6.620,-1.945,-7.511,CCCBDB
C=CC=C,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",C4H6,1,0,26.427,35.943,27.541,ATcT
OCl,InChI=1S/ClHO/c1-2/h2H,ClHO,1,0,-18.359,-15.669,-18.119,ATcT
CO[O-],,CH3O2,1,-1,-23.891,-13.190,-16.493,ATcT
CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,C3H6O,1,0,-51.685,-47.579,-52.231,ATcT
[N-]=[N+]=N,InChI=1S/HN3/c1-3-2/h1H,HN3,1,0,69.696,65.033,71.387,ATcT
[CH2]Cl,InChI=1S/CH2Cl/c1-2/h1H2,CH2Cl,2,0,27.579,26.705,26.286,ATcT
CO[O],InChI=1S/CH3O2/c1-3-2/h1H3,CH3O2,2,0,3.026,2.675,-0.628,ATcT
C=C1CC(=O)O1,InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2,C4H4O2,1,0,-45.471,-35.953,-47.175,CCCBDB
[O][O],InChI=1S/O2/c1-2,O2,3,0,0.000,-2.168,-4.440,ATcT
CC(Cl)(Cl)Cl,"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",C2H3Cl3,1,0,-34.656,-30.794,-33.364,ATcT
[C]C,InChI=1S/C2H3/c1-2/h1H3,C2H3,2,0,120.664,121.601,120.750,ATcT
[CH2]C(C)C,"InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3",C4H9,2,0,17.452,20.074,17.522,ATcT
NNC(=S)N,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",CH5N3S,1,0,30.641,22.978,27.789,CCCBDB
ClC=CCl,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H,C2H2Cl2,1,0,-0.607,4.282,-0.602,ATcT
[CH2+]O,"InChI=1S/CH3O/c1-2/h2H,1H2/q+1",CH3O,1,1,169.646,170.899,168.546,ATcT
[O]OO,InChI=1S/HO3/c1-3-2/h1H,HO3,2,0,5.574,9.357,3.570,ATcT
CO,"InChI=1S/CH4O/c1-2/h2H,1H3",CH4O,1,0,-48.002,-45.439,-47.715,ATcT
CCCCSC,"InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3",C5H12S,1,0,-24.419,-21.537,-26.419,CCCBDB
CC1SC1(C)C,"InChI=1S/C5H10S/c1-4-5(2,3)6-4/h4H,1-3H3",C5H10S,1,0,-5.139,0.423,-5.695,CATCH
CC1CCCC1,"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",C6H12,1,0,-25.500,-19.550,-25.116,CCCBDB
N#CC#N,InChI=1S/C2N2/c3-1-2-4,C2N2,1,0,74.135,83.321,74.510,ATcT
COCCOC,"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",C4H10O2,1,0,-81.931,-76.986,-82.348,CCCBDB
[O-][N+](=O)O,"InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)",HNO3,1,0,-32.075,-32.742,-33.483,ATcT
[O-][N+](=O)[O],InChI=1S/NO3/c2-1(3)4,NO3,2,0,17.717,17.565,18.068,ATcT
CBr,InChI=1S/CH3Br/c1-2/h1H3,CH3Br,1,0,-8.504,-10.420,-9.451,ATcT
FCF,InChI=1S/CH2F2/c2-1-3/h1H2,CH2F2,1,0,-107.691,-109.784,-106.886,ATcT
ClC(Cl)(Cl)Br,"InChI=1S/CBrCl3/c2-1(3,4)5",CBrCl3,1,0,-10.041,-6.746,-7.728,ATcT
OC1=CC=CC=C1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",C6H6O,1,0,-22.256,-6.190,-23.230,ATcT
Cl[C](Cl)Cl,InChI=1S/CCl3/c2-1(3)4,CCl3,2,0,17.072,17.316,15.596,ATcT
CCC(S)(C)C,"InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3",C5H12S,1,0,-30.330,-25.723,-29.297,CCCBDB
O=[C]F,InChI=1S/CFO/c2-1-3,CFO,2,0,-42.072,-40.608,-42.187,ATcT
C1CCCN1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",C4H9N,1,0,-0.860,0.662,-0.003,CCCBDB
C#N,InChI=1S/CHN/c1-2/h1H,CHN,1,0,30.899,36.058,32.270,ATcT
[N]=O,InChI=1S/NO/c1-2,NO,2,0,21.778,21.031,18.641,ATcT
C1#CC=CC=C1,InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H,C6H4,1,0,109.735,132.884,114.240,ATcT
C1=CC=CC=C1,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,C6H6,1,0,19.854,33.629,19.173,ATcT
CCN(CC)O,"InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3",C4H11NO,1,0,-29.104,-26.716,-26.723,CCCBDB
CCOS(=O)OC,"InChI=1S/C3H8O3S/c1-3-6-7(4)5-2/h3H2,1-2H3",C3H8O3S,1,0,-125.239,-111.557,-123.329,CATCH
CCSC(=O)C,"InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3",C4H8OS,1,0,-54.541,-48.672,-55.731,CATCH
FC1=CC=CC=C1F,InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H,C6H4F2,1,0,-67.639,-59.030,-70.896,CCCBDB
FS(F)(F)(F)(F)F,"InChI=1S/F6S/c1-7(2,3,4,5)6",F6S,1,0,-291.699,-293.555,-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,-183.889,-197.742,ATcT
C1=CCC=C1,"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2",C5H6,1,0,31.723,43.344,32.779,ATcT
[O]F,InChI=1S/FO/c1-2,FO,2,0,26.503,23.832,23.823,ATcT
CSC(C)(C)C,"InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3",C5H12S,1,0,-28.929,-23.987,-28.869,CCCBDB
CC1=CC=CC=C1,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",C7H8,1,0,11.986,27.048,11.665,ATcT
NN,InChI=1S/H4N2/c1-2/h1-2H2,H4N2,1,0,23.282,17.658,24.217,ATcT
[CH]=O,InChI=1S/CHO/c1-2/h1H,CHO,2,0,9.992,13.379,10.506,ATcT
Cc1cccs1,"InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3",C5H6S,1,0,19.957,31.522,19.478,CATCH
FC(F)=C(F)F,InChI=1S/C2F4/c3-1(4)2(5)6,C2F4,1,0,-161.264,-163.506,-161.909,ATcT
S1SSSSSSS1,InChI=1S/S8/c1-2-4-6-8-7-5-3-1,S8,1,0,24.001,35.073,24.455,CCCBDB
C=O,InChI=1S/CH2O/c1-2/h1H2,CH2O,1,0,-26.096,-22.516,-25.312,ATcT
c1ncc[nH]1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",C3H4N2,1,0,31.764,33.467,30.860,CCCBDB
Cn1nncn1,"InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3",C2H4N4,1,0,78.489,66.291,75.941,CCCBDB
C=C[O],"InChI=1S/C2H3O/c1-2-3/h2H,1H2",C2H3O,2,0,3.724,6.918,1.996,ATcT
FC1=CC=CC=C1,InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,C6H5F,1,0,-27.431,-14.986,-28.146,ATcT
[C]1=CC1,"InChI=1S/C3H3/c1-2-3-1/h1H,2H2",C3H3,2,0,124.995,131.228,125.404,ATcT
CCCCCC,"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",C6H14,1,0,-39.909,-36.622,-40.953,ATcT
[CH]F,InChI=1S/CHF/c1-2/h1H,CHF,1,0,35.521,36.633,38.082,ATcT
[CH2]C1=CC=CC=C1,"InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2",C7H7,2,0,50.531,65.076,49.615,ATcT
C1OCOCO1,InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2,C3H6O3,1,0,-111.319,-103.359,-110.473,CCCBDB
[C]=C,InChI=1S/C2H2/c1-2/h1H2,C2H2,1,0,98.511,104.326,100.589,ATcT
FC(F)(Cl)Cl,"InChI=1S/CCl2F2/c2-1(3,4)5",CCl2F2,1,0,-118.351,-119.601,-118.004,ATcT
ClC#N,InChI=1S/CClN/c2-1-3,CClN,1,0,32.440,35.856,31.418,ATcT
CC1=NCCO1,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",C4H7NO,1,0,-31.181,-25.265,-30.326,CCCBDB
CSC1CCCC1,"InChI=1S/C6H12S/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3",C6H12S,1,0,-15.464,-8.289,-15.334,CATCH
C#CCC,"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3",C4H6,1,0,39.620,48.930,39.304,ATcT
COC(C)OC,"InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3",C4H10O2,1,0,-93.150,-86.536,-91.898,CCCBDB
CC1CS1,"InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3",C3H6S,1,0,11.021,13.629,9.367,CCCBDB
FC(F)(F)Cl,"InChI=1S/CClF3/c2-1(3,4)5",CClF3,1,0,-169.694,-172.775,-169.232,ATcT
Cc1cscc1,"InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3",C5H6S,1,0,19.739,31.368,19.324,CCCBDB
FC(F)(F)Br,"InChI=1S/CBrF3/c2-1(3,4)5",CBrF3,1,0,-155.688,-159.929,-155.074,ATcT
C1CCOCC1,InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2,C5H10O,1,0,-53.499,-46.661,-52.743,CCCBDB
C=C,InChI=1S/C2H4/c1-2/h1-2H2,C2H4,1,0,12.522,16.531,12.948,ATcT
C=CBr,"InChI=1S/C2H3Br/c1-2-3/h2H,1H2",C2H3Br,1,0,17.679,20.187,17.266,ATcT