Smiles,InChI,Formula,Multiplicity,Charge,Reference Enthalpy,Calculated Enthalpy,Corrected Enthalpy,Source
[O-]F,InChI=1S/FO/c1-2/q-1,FO,1,-1,-25.975,2.832,7.318,ATcT
CCCCS,"InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3",C4H10S,1,0,-21.104,1.039,-21.897,CCCBDB
[O]O,InChI=1S/HO2/c1-2/h1H,HO2,2,0,2.918,1.335,0.044,ATcT
C1=CC1,"InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2",C3H4,1,0,67.784,91.275,65.349,ATcT
OO,InChI=1S/H2O2/c1-2/h1-2H,H2O2,1,0,-32.380,-26.829,-31.977,ATcT
CCCS,"InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3",C3H8S,1,0,-16.391,-0.453,-16.925,CCCBDB
[NH2],InChI=1S/H2N/h1H2,H2N,2,0,44.460,39.890,42.324,ATcT
COCOC,"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3",C3H8O2,1,0,-83.222,-69.779,-85.051,CCCBDB
CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",C2H6O,1,0,-56.080,-42.508,-56.629,ATcT
C=CC(=C)C,"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",C5H8,1,0,18.031,55.462,16.607,ATcT
CC(Cl)Cl,"InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3",C2H4Cl2,1,0,-31.678,-23.029,-33.306,ATcT
FCl,InChI=1S/ClF/c1-2,ClF,1,0,-13.317,-16.808,-13.317,ATcT
[CH]=N,InChI=1S/CH2N/c1-2/h1-2H,CH2N,2,0,65.062,71.640,67.846,ATcT
N#CCCC#N,InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2,C4H4N2,1,0,50.110,85.956,51.532,CCCBDB
ClC(Cl)(Cl)Cl,"InChI=1S/CCl4/c2-1(3,4)5",CCl4,1,0,-22.866,-11.994,-19.689,ATcT
CC(C)C,"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3",C4H10,1,0,-32.208,-13.918,-33.240,ATcT
C=[CH-],"InChI=1S/C2H3/c1-2/h1H,2H2/q-1",C2H3,1,-1,55.590,86.344,73.398,ATcT
[O-]N=O,,NO2,1,-1,-44.321,-23.667,-15.017,ATcT
COCC#N,"InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3",C3H5NO,1,0,-8.521,12.836,-8.780,CCCBDB
C1COCCO1,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,C4H8O2,1,0,-75.359,-45.872,-74.141,CCCBDB
OC#N,InChI=1S/CHNO/c2-1-3/h3H,CHNO,1,0,-3.564,9.171,-6.037,ATcT
C#CC,"InChI=1S/C3H4/c1-3-2/h1H,2H3",C3H4,1,0,44.398,71.321,45.133,ATcT
[OH-],,HO,1,-1,-33.238,22.657,18.800,ATcT
[O-]C1=CC=CC=C1,,C6H5O,1,-1,-38.614,32.717,-29.538,ATcT
[CH]=CC,"InChI=1S/C3H5/c1-3-2/h1,3H,2H3",C3H5,2,0,63.862,83.178,63.768,ATcT
Cc1ccno1,"InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3",C4H5NO,1,0,8.141,39.605,8.375,CCCBDB
CC,InChI=1S/C2H6/c1-2/h1-2H3,C2H6,1,0,-20.067,-15.626,-22.021,ATcT
C1COC1,InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2,C3H6O,1,0,-19.240,1.181,-19.418,CCCBDB
C=C=[CH-],"InChI=1S/C3H3/c1-3-2/h1H,2H2/q-1",C3H3,1,-1,62.725,99.639,73.695,ATcT
F[C]F,InChI=1S/CF2/c2-1-3,CF2,1,0,-46.240,-37.605,-41.554,ATcT
[O-]Br,InChI=1S/BrO/c1-2/q-1,BrO,1,-1,-24.768,2.123,-5.206,ATcT
S=C=S,InChI=1S/CS2/c2-1-3,CS2,1,0,27.868,36.942,25.633,CATCH
SCCCCS,"InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2",C4H10S2,1,0,-12.079,13.496,-13.053,CCCBDB
CCF,"InChI=1S/C2H5F/c1-2-3/h2H2,1H3",C2H5F,1,0,-65.026,-56.517,-64.903,ATcT
CC#CC,InChI=1S/C4H6/c1-3-4-2/h1-2H3,C4H6,1,0,34.892,67.099,34.448,ATcT
C[CH]O,"InChI=1S/C2H5O/c1-2-3/h2-3H,1H3",C2H5O,2,0,-13.248,-0.056,-14.195,ATcT
O=[C]O,"InChI=1S/CHO2/c2-1-3/h(H,2,3)",CHO2,2,0,-44.015,-29.579,-44.090,ATcT
[N-]=[N+]=O,InChI=1S/N2O/c1-2-3,N2O,1,0,19.733,4.176,17.998,ATcT
[CH],InChI=1S/CH/h1H,CH,2,0,142.483,151.505,151.522,ATcT
[SH],InChI=1S/HS/h1H,HS,2,0,33.908,33.163,34.986,Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion
C=[C]C,"InChI=1S/C3H5/c1-3-2/h1H2,2H3",C3H5,2,0,60.339,78.366,58.956,ATcT
CCCC,"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3",C4H10,1,0,-30.105,-12.661,-31.984,ATcT
[NH2-],InChI=1S/H2N/h1H2/q-1,H2N,1,-1,26.773,65.402,67.835,ATcT
NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,C2H8N2,1,0,-4.070,0.043,-5.006,CCCBDB
[C-]#CC,InChI=1S/C3H3/c1-3-2/h1H3/q-1,C3H3,1,-1,62.376,103.365,77.160,ATcT
C=C(C)C,"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3",C4H8,1,0,-4.092,20.827,-5.029,ATcT
[C]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H,C6H5,2,0,80.504,138.187,79.784,ATcT
[C]F,InChI=1S/CF/c1-2,CF,2,0,58.972,67.218,65.243,ATcT
CC[O-],"InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1",C2H5O,1,-1,-42.612,-14.808,-25.073,ATcT
FC(F)(F)F,"InChI=1S/CF4/c2-1(3,4)5",CF4,1,0,-223.086,-214.048,-221.947,ATcT
[CH-]=C=O,InChI=1S/C2HO/c1-2-3/h1H/q-1,C2HO,1,-1,-11.295,22.024,2.242,ATcT
O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,C6H10O,1,0,-55.234,-7.178,-52.797,CCCBDB
[CH]=C,"InChI=1S/C2H3/c1-2/h1H,2H2",C2H3,2,0,70.970,83.972,71.025,ATcT
N#CCC#N,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,C3H2N2,1,0,63.647,90.921,62.961,CCCBDB
CN(C(=S)N(C)C)C,InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3,C5H12N2S,1,0,10.731,26.873,10.966,CATCH
N=C=O,InChI=1S/CHNO/c2-1-3/h2H,CHNO,1,0,-28.403,-21.926,-32.538,ATcT
[H][H],InChI=1S/H2/h1H,H2,1,0,0.000,-8.526,0.000,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,-43.717,-69.202,CCCBDB
[NH],InChI=1S/HN/h1H,HN,3,0,85.753,80.043,81.260,ATcT
c1scnc1C#N,InChI=1S/C4H2N2S/c5-1-4-2-7-3-6-4/h2-3H,C4H2N2S,1,0,70.220,115.470,70.899,CATCH
ClN=O,InChI=1S/ClNO/c1-2-3,ClNO,1,0,12.559,-3.025,13.490,ATcT
BrBr,InChI=1S/Br2/c1-2,Br2,1,0,7.383,4.064,7.383,ATcT
CCCCCCC,"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",C7H16,1,0,-44.833,-8.296,-47.010,ATcT
CCC1=CC=CC=C1,"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",C8H10,1,0,7.103,77.592,6.278,ATcT
C=[N],InChI=1S/CH2N/c1-2/h1H2,CH2N,2,0,56.955,58.172,53.179,ATcT
SCCC(C)C,"InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",C5H12S,1,0,-27.400,1.215,-28.184,CCCBDB
[O]Br,InChI=1S/BrO/c1-2,BrO,2,0,29.543,26.991,19.662,ATcT
N[NH],"InChI=1S/H3N2/c1-2/h1H,2H2",H3N2,2,0,53.604,40.908,49.729,ATcT
C#CF,InChI=1S/C2HF/c1-2-3/h1H,C2HF,1,0,25.239,45.442,23.726,ATcT
O=S=O,InChI=1S/O2S/c1-3-2,O2S,1,0,-70.939,-43.627,-72.085,CCCBDB
CCC(C)Cl,"InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3",C4H9Cl,1,0,-39.833,-21.005,-42.269,CCCBDB
c1cccs1,InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H,C4H4S,1,0,27.462,72.646,29.382,CATCH
N=[N],InChI=1S/HN2/c1-2/h1H,HN2,2,0,59.572,49.629,59.577,ATcT
FOOF,InChI=1S/F2O2/c1-3-4-2,F2O2,1,0,7.545,-14.740,-3.203,ATcT
CC1CO1,"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",C3H6O,1,0,-22.400,-2.526,-23.124,CCCBDB
C=[O+][O-],InChI=1S/CH2O2/c1-3-2/h1H2,CH2O2,1,0,25.072,27.740,23.539,ATcT
[O]N=O,InChI=1S/NO2/c2-1-3,NO2,2,0,8.138,-4.930,3.721,ATcT
[C-]#N,InChI=1S/CN/c1-2/q-1,CN,1,-1,16.073,48.841,41.342,ATcT
Cl[CH]Cl,InChI=1S/CHCl2/c2-1-3/h1H,CHCl2,2,0,21.537,25.036,21.206,ATcT
COS(=O)OC,InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3,C2H6O3S,1,0,-115.500,-77.909,-116.896,CCCBDB
C=COC=C,"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",C4H6O,1,0,-3.031,27.868,-5.729,CCCBDB
ClCCl,InChI=1S/CH2Cl2/c2-1-3/h1H2,CH2Cl2,1,0,-22.565,-19.300,-23.113,ATcT
C1CCS1,InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2,C3H6S,1,0,14.603,38.083,14.351,CCCBDB
c1ccn[nH]1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",C3H4N2,1,0,42.878,63.190,43.361,CCCBDB
CCCCCCCC,"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",C8H18,1,0,-49.783,-6.856,-52.034,ATcT
Cc1ccon1,"InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3",C4H5NO,1,0,8.521,40.592,9.362,CCCBDB
OCCO,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",C2H6O2,1,0,-93.078,-72.187,-94.035,ATcT
C[C](C)C,InChI=1S/C4H9/c1-4(2)3/h1-3H3,C4H9,2,0,11.984,30.547,11.207,ATcT
SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",C2H6S2,1,0,-2.230,11.343,-2.278,CCCBDB
C=C=CC,"InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3",C4H6,1,0,38.791,67.367,34.977,CCCBDB
OOO,InChI=1S/H2O3/c1-3-2/h1-2H,H2O3,1,0,-21.642,-21.491,-24.074,ATcT
C1CCCS1,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,C4H8S,1,0,-8.150,22.845,-7.351,CATCH
O=C[O-],,CHO2,1,-1,-111.508,-82.813,-93.450,ATcT
OON=O,InChI=1S/HNO3/c2-1-4-3/h3H,HNO3,1,0,-3.475,-14.845,-7.487,ATcT
[S][S],InChI=1S/S2/c1-2,S2,3,0,30.736,30.156,25.898,NIST Chemistry WebBook
O=[N+]=O,InChI=1S/NO2/c2-1-3/q+1,NO2,1,1,229.020,211.888,222.069,ATcT
c1ncn[nH]1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",C2H3N3,1,0,46.056,54.147,47.027,CCCBDB
[O-][N+](=O)c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,C6H5NO2,1,0,16.379,65.279,13.783,CCCBDB
[C-]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q-1,C6H5,1,-1,55.213,127.183,68.780,ATcT
C1CC1,InChI=1S/C3H6/c1-2-3-1/h1-3H2,C3H6,1,0,12.818,30.716,11.325,ATcT
[CH]O,InChI=1S/CH2O/c1-2/h1-2H,CH2O,1,0,26.035,37.451,29.759,ATcT
NCC(C)C,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",C4H11N,1,0,-23.571,-6.374,-25.023,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,-13.498,-75.868,CCCBDB
ClCCCl,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,C2H4Cl2,1,0,-31.174,-23.650,-33.927,ATcT
CC(C)(C)C,"InChI=1S/C5H12/c1-5(2,3)4/h1-4H3",C5H12,1,0,-40.050,-14.103,-39.890,ATcT
C=C(Cl)Cl,InChI=1S/C2H2Cl2/c1-2(3)4/h1H2,C2H2Cl2,1,0,0.698,16.921,0.110,ATcT
CCCl,"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",C2H5Cl,1,0,-26.620,-20.118,-28.454,ATcT
CS(=O)C,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,C2H6OS,1,0,-36.162,-11.800,-36.765,CATCH
O=S(=O)=O,InChI=1S/O3S/c1-4(2)3,O3S,1,0,-94.622,-53.496,-96.183,CCCBDB
ClC#CCl,InChI=1S/C2Cl2/c3-1-2-4,C2Cl2,1,0,55.782,78.274,54.668,ATcT
CCC,"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",C3H8,1,0,-25.103,-14.130,-26.988,ATcT
N=O,InChI=1S/HNO/c1-2/h1H,HNO,1,0,25.564,21.664,27.972,ATcT
CF,InChI=1S/CH3F/c1-2/h1H3,CH3F,1,0,-56.279,-53.207,-55.130,ATcT
[Cl][Cl],InChI=1S/Cl2/c1-2,Cl2,1,0,0.000,-1.345,0.000,ATcT
C#C,InChI=1S/C2H2/c1-2/h1-2H,C2H2,1,0,54.558,77.031,57.308,ATcT
CC=CC,"InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3",C4H8,1,0,-2.706,21.535,-4.321,ATcT
[CH]1C=C1,InChI=1S/C3H3/c1-2-3-1/h1-3H,C3H3,2,0,116.076,140.102,114.159,ATcT
CCC(CS)C,"InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3",C5H12S,1,0,-27.421,0.893,-28.507,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,-31.812,54.352,-23.353,Cioslowski
CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",CH5N,1,0,-5.191,-6.650,-5.908,ATcT
FC#CF,InChI=1S/C2F2/c3-1-2-4,C2F2,1,0,1.336,21.545,-2.162,ATcT
CCCCC,"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",C5H12,1,0,-34.986,-11.208,-36.995,ATcT
[C]=C=C,InChI=1S/C3H2/c1-3-2/h1H2,C3H2,1,0,132.784,159.752,133.791,ATcT
COC(C)C,"InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3",C4H10O,1,0,-60.239,-40.154,-60.683,CCCBDB
COC1=CC=CC=C1,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",C7H8O,1,0,-18.329,47.196,-18.860,CCCBDB
Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",C6H6S,1,0,26.864,89.220,27.221,CATCH
[CH]=C=O,InChI=1S/C2HO/c1-2-3/h1H,C2HO,2,0,42.565,57.906,38.125,ATcT
CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",C3H8O,1,0,-65.241,-45.179,-65.764,ATcT
C=C=C,InChI=1S/C3H4/c1-3-2/h1-2H2,C3H4,1,0,45.385,67.705,41.778,ATcT
ClBr,InChI=1S/BrCl/c1-2,BrCl,1,0,3.451,0.905,3.451,ATcT
CC(SC(=O)C)C,"InChI=1S/C5H10OS/c1-4(2)7-5(3)6/h4H,1-3H3",C5H10OS,1,0,-61.257,-28.063,-65.026,CATCH
CC(F)F,"InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3",C2H4F2,1,0,-120.167,-109.169,-119.548,ATcT
O=S=S,InChI=1S/OS2/c1-3-2,OS2,1,0,-13.394,4.467,-13.394,CCCBDB
O=CC=O,InChI=1S/C2H2O2/c3-1-2-4/h1-2H,C2H2O2,1,0,-50.801,-31.025,-51.092,ATcT
C1CCCCC1,InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,C6H12,1,0,-29.446,10.324,-28.459,ATcT
Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",C4H5NS,1,0,26.709,63.900,26.880,CCCBDB
CC(S)(C)C,"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3",C4H10S,1,0,-25.989,-2.771,-25.707,CCCBDB
NC1CCC1,"InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2",C4H9N,1,0,9.799,35.026,9.844,CCCBDB
SCC(C)(C)C,"InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3",C5H12S,1,0,-30.760,-0.896,-30.296,CCCBDB
[O]OCl,InChI=1S/ClO2/c1-3-2,ClO2,2,0,24.575,7.567,15.620,ATcT
O=CCl,InChI=1S/CHClO/c2-1-3/h1H,CHClO,1,0,-43.781,-38.334,-47.042,ATcT
C=C=O,InChI=1S/C2H2O/c1-2-3/h1H2,C2H2O,1,0,-11.589,4.946,-14.819,ATcT
C=COCC,"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3",C4H8O,1,0,-33.499,-9.151,-36.215,CCCBDB
CC(=O)C(C)C,"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",C5H10O,1,0,-62.756,-30.350,-62.972,CCCBDB
S=C1SCCS1,InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2,C3H4S3,1,0,22.419,63.297,29.535,CATCH
CCCCCS,"InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3",C5H12S,1,0,-26.489,2.488,-26.912,CCCBDB
C1=CCCCC1,"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",C6H10,1,0,-1.033,45.841,0.524,CCCBDB
C[O],InChI=1S/CH3O/c1-2/h1H3,CH3O,2,0,5.167,6.142,2.342,ATcT
O=C(Cl)Cl,InChI=1S/CCl2O/c2-1(3)4,CCl2O,1,0,-52.373,-45.026,-55.675,ATcT
FC#N,InChI=1S/CFN/c2-1-3,CFN,1,0,2.177,9.297,-0.176,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",C9H12,1,0,1.869,78.730,0.952,CCCBDB
[NH4+],,H4N,1,1,150.987,136.772,141.640,ATcT
[CH]Cl,InChI=1S/CHCl/c1-2/h1H,CHCl,1,0,76.606,83.073,81.166,ATcT
[C+]1=CC=CC=C1,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H/q+1,C6H5,1,1,271.432,323.067,264.664,ATcT
[CH-]=O,InChI=1S/CHO/c1-2/h1H/q-1,CHO,1,-1,2.873,32.072,25.288,ATcT
CSC(C)C,"InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3",C4H10S,1,0,-21.429,-0.045,-23.708,CCCBDB
OCCBr,"InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2",C2H5BrO,1,0,-52.732,-38.254,-53.038,ATcT
C[CH2],"InChI=1S/C2H5/c1-2/h1H2,2H3",C2H5,2,0,28.650,34.918,28.506,ATcT
[O-][O+]=O,InChI=1S/O3/c1-3-2,O3,1,0,33.875,29.998,33.875,ATcT
Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",C6H7N,1,0,20.801,76.273,18.560,CCCBDB
CC(=S)N,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",C2H5NS,1,0,3.035,13.475,2.065,CATCH
[C]#CC,InChI=1S/C3H3/c1-3-2/h1H3,C3H3,2,0,125.724,150.341,124.136,ATcT
Cl,InChI=1S/ClH/h1H,ClH,1,0,-22.030,-22.837,-22.030,ATcT
O,InChI=1S/H2O/h1H2,H2O,1,0,-57.802,-47.629,-55.342,ATcT
C1CC=CS1,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2",C4H6S,1,0,21.678,57.383,20.653,CATCH
C=CO,"InChI=1S/C2H4O/c1-2-3/h2-3H,1H2",C2H4O,1,0,-29.625,-12.440,-33.095,ATcT
FCCF,InChI=1S/C2H4F2/c3-1-2-4/h1-2H2,C2H4F2,1,0,-107.043,-95.135,-105.514,ATcT
C=[O+],InChI=1S/CH2O/c1-2/h1H2/q+1,CH2O,2,1,224.969,224.162,217.396,ATcT
C=C(F)F,InChI=1S/C2H2F2/c1-2(3)4/h1H2,C2H2F2,1,0,-83.810,-68.864,-85.777,ATcT
CCC(CN)N,"InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3",C4H12N2,1,0,-17.579,-1.316,-19.292,CCCBDB
NC(=S)N,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",CH4N2S,1,0,5.473,7.207,2.934,CCCBDB
[CH2]O,"InChI=1S/CH3O/c1-2/h2H,1H2",CH3O,2,0,-4.015,3.424,-4.251,ATcT
O=C=O,InChI=1S/CO2/c2-1-3,CO2,1,0,-94.043,-80.819,-94.421,ATcT
OOCl,InChI=1S/ClHO2/c1-3-2/h2H,ClHO2,1,0,-0.320,-4.998,-0.801,ATcT
[OH],InChI=1S/HO/h1H,HO,2,0,8.958,14.989,11.133,ATcT
[O-][N+](=O)C,InChI=1S/CH3NO2/c1-2(3)4/h1H3,CH3NO2,1,0,-17.866,-23.172,-16.213,ATcT
[O-][N+](=O)OC,InChI=1S/CH3NO3/c1-5-2(3)4/h1H3,CH3NO3,1,0,-29.159,-40.155,-31.746,CCCBDB
NCC(N)C,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",C3H10N2,1,0,-12.830,-1.646,-13.158,CCCBDB
CC(C)C(C)C,"InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",C6H14,1,0,-42.495,-10.320,-42.570,CCCBDB
CCCOC,"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3",C4H10O,1,0,-56.888,-37.865,-58.394,CCCBDB
C=CC,"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3",C3H6,1,0,4.775,22.864,3.471,ATcT
SC1CCCC1,"InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2",C5H10S,1,0,-11.420,27.099,-8.833,CCCBDB
[CH3+],InChI=1S/CH3/h1H3/q+1,CH3,1,1,261.781,261.669,261.721,ATcT
C[NH],"InChI=1S/CH4N/c1-2/h2H,1H3",CH4N,2,0,42.199,38.713,38.238,ATcT
C1CCCSC1,InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2,C5H10S,1,0,-15.177,21.494,-15.166,CATCH
NO,"InChI=1S/H3NO/c1-2/h2H,1H2",H3NO,1,0,-10.425,-12.077,-9.940,ATcT
CN[CH2],"InChI=1S/C2H6N/c1-3-2/h3H,1H2,2H3",C2H6N,2,0,36.114,38.404,36.220,ATcT
CCC=O,"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3",C3H6O,1,0,-44.646,-26.210,-45.904,ATcT
[N-]=C,InChI=1S/CH2N/c1-2/h1H2/q-1,CH2N,1,-1,45.165,64.323,59.330,ATcT
OF,InChI=1S/FHO/c1-2/h2H,FHO,1,0,-20.865,-20.983,-20.353,ATcT
C[O-],InChI=1S/CH3O/c1-2/h1H3/q-1,CH3O,1,-1,-31.121,-8.659,-12.459,ATcT
ClS(=O)(=O)Cl,"InChI=1S/Cl2O2S/c1-5(2,3)4",Cl2O2S,1,0,-84.799,-50.307,-84.799,CCCBDB
[O]C1=CC=CC=C1,InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H,C6H5O,2,0,13.403,71.266,9.011,ATcT
O=C(F)F,InChI=1S/CF2O/c2-1(3)4,CF2O,1,0,-144.957,-135.390,-146.141,ATcT
CCOCC#N,"InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3",C4H7NO,1,0,-16.611,11.109,-16.971,CCCBDB
COC=O,"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3",C2H4O2,1,0,-85.511,-72.654,-87.091,ATcT
CC=O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",C2H4O,1,0,-39.541,-26.867,-40.098,ATcT
C1OO1,InChI=1S/CH2O2/c1-2-3-1/h1H2,CH2O2,1,0,0.425,7.640,2.535,ATcT
Cn1cccc1,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",C5H7N,1,0,24.651,63.881,26.277,CCCBDB
COC,InChI=1S/C2H6O/c1-3-2/h1-2H3,C2H6O,1,0,-43.987,-37.644,-45.245,ATcT
n1cncnc1,InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H,C3H3N3,1,0,53.984,71.069,50.808,CCCBDB
CCC(C)O,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",C4H10O,1,0,-69.957,-43.883,-70.932,CCCBDB
[O-]O,,HO2,1,-1,-21.876,16.040,14.749,ATcT
S=c1sc2c(s1)cccc2,InChI=1S/C7H4S3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,C7H4S3,1,0,57.839,147.880,62.127,CATCH
[C-]#[O+],InChI=1S/CO/c1-2,CO,1,0,-26.415,-7.940,-26.415,ATcT
SCC(C)C,"InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3",C4H10S,1,0,-23.059,-0.436,-23.372,CCCBDB
FF,InChI=1S/F2/c1-2,F2,1,0,0.000,-5.003,0.000,ATcT
CC(C(C)C)S,"InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3",C5H12S,1,0,-28.910,-0.531,-29.930,CCCBDB
O=C(O)O,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)",CH2O3,1,0,-146.489,-126.388,-148.607,ATcT
O=C=S,InChI=1S/COS/c2-1-3,COS,1,0,-33.939,-22.371,-34.826,CATCH
O=[C+]O,"InChI=1S/CHO2/c2-1-3/h(H,2,3)/q+1",CHO2,1,1,142.830,152.194,137.684,ATcT
O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",CH2O2,1,0,-90.430,-78.339,-92.832,ATcT
C=CCC,"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3",C4H8,1,0,-0.022,24.777,-1.080,ATcT
C1=CCC1,"InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2",C4H6,1,0,38.179,70.557,38.168,ATcT
[C]#N,InChI=1S/CN/c1-2,CN,2,0,105.160,113.829,106.330,ATcT
CC(N)(C)C,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",C4H11N,1,0,-28.848,-9.721,-28.370,CCCBDB
O=CF,InChI=1S/CHFO/c2-1-3/h1H,CHFO,1,0,-91.355,-83.196,-91.954,ATcT
N#CC#CC#N,InChI=1S/C4N2/c5-3-1-2-4-6,C4N2,1,0,127.500,168.198,120.446,CCCBDB
[CH3],InChI=1S/CH3/h1H3,CH3,2,0,34.994,36.196,36.248,ATcT
[CH2]CC,"InChI=1S/C3H7/c1-3-2/h1,3H2,2H3",C3H7,2,0,24.109,36.795,23.920,ATcT
CCCC(=O)N,"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)",C4H9NO,1,0,-66.723,-43.262,-68.747,CCCBDB
CCS,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",C2H6S,1,0,-11.066,-1.700,-11.708,CATCH
ClOOCl,InChI=1S/Cl2O2/c1-3-4-2,Cl2O2,1,0,31.386,13.243,26.785,ATcT
C1=COCCC1,"InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2",C5H8O,1,0,-26.962,11.964,-28.096,CCCBDB
[O]OF,InChI=1S/FO2/c1-3-2,FO2,2,0,5.997,-8.048,-0.997,ATcT
SCCCS,"InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2",C3H8S2,1,0,-7.130,11.931,-8.154,CCCBDB
OCCCl,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",C2H5ClO,1,0,-63.757,-49.424,-65.486,ATcT
[O]C#N,InChI=1S/CNO/c2-1-3,CNO,2,0,30.473,34.416,23.065,ATcT
[CH2]C=C,"InChI=1S/C3H5/c1-3-2/h3H,1-2H2",C3H5,2,0,40.110,58.056,38.646,ATcT
C=CC1=CC=CC=C1,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",C8H8,1,0,35.452,112.169,34.321,ATcT
N=N,InChI=1S/H2N2/c1-2/h1-2H,H2N2,1,0,47.789,39.069,50.234,ATcT
COO,"InChI=1S/CH4O2/c1-3-2/h2H,1H3",CH4O2,1,0,-30.557,-25.901,-30.993,ATcT
ClOCl,InChI=1S/Cl2O/c1-3-2,Cl2O,1,0,18.635,13.329,24.306,ATcT
[CH2],InChI=1S/CH2/h1H2,CH2,3,0,93.592,97.636,97.670,ATcT
CC=NO,"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3",C2H5NO,1,0,-5.390,5.193,-6.562,CCCBDB
CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,C3H9N,1,0,-6.618,-0.925,-5.999,ATcT
Br,InChI=1S/BrH/h1H,BrH,1,0,-8.501,-11.647,-8.501,ATcT
CCCO,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",C3H8O,1,0,-61.013,-41.218,-61.803,ATcT
N,InChI=1S/H3N/h1H3,H3N,1,0,-10.888,-13.663,-10.012,ATcT
CSSC,InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,C2H6S2,1,0,-5.784,6.960,-8.033,CATCH
Cl[C]Cl,InChI=1S/CCl2/c2-1-3,CCl2,1,0,55.131,59.999,56.151,ATcT
C=C(CC)CC,"InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3",C6H12,1,0,-13.401,24.992,-13.793,CCCBDB
O=C1CCCO1,InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,C4H6O2,1,0,-87.596,-53.560,-87.458,CCCBDB
FBr,InChI=1S/BrF/c1-2,BrF,1,0,-14.065,-17.998,-14.065,CCCBDB
[CH2-]C=O,"InChI=1S/C2H3O/c1-2-3/h2H,1H2/q-1",C2H3O,1,-1,-38.391,-8.616,-21.864,ATcT
S1CC=CC1,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2",C4H6S,1,0,20.770,58.242,21.511,CATCH
C1=CC=1,InChI=1S/C3H2/c1-2-3-1/h1-2H,C3H2,1,0,118.573,149.540,117.080,ATcT
C[CH]CC,"InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3",C4H9,2,0,15.636,34.646,15.306,ATcT
c1ccc(cc1)[CH2-],"InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2/q-1",C7H7,1,-1,29.422,104.317,39.450,ATcT
F,InChI=1S/FH/h1H,FH,1,0,-65.183,-56.597,-65.183,ATcT
C=CF,"InChI=1S/C2H3F/c1-2-3/h2H,1H2",C2H3F,1,0,-34.042,-20.118,-35.039,ATcT
CC1CSCC1,"InChI=1S/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3",C5H10S,1,0,-14.469,22.716,-13.943,CCCBDB
C,InChI=1S/CH4/h1H4,CH4,1,0,-17.812,-19.088,-19.019,ATcT
C1CCCNC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",C5H11N,1,0,-11.269,18.411,-9.680,CCCBDB
NC1CCCC1,"InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2",C5H11N,1,0,-13.112,20.929,-10.718,CCCBDB
[CH2]N,InChI=1S/CH4N/c1-2/h1-2H2,CH4N,2,0,35.626,34.632,35.357,ATcT
[CH2]CCC,"InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3",C4H9,2,0,19.125,38.147,18.807,ATcT
CCS(=O)CC,"InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3",C4H10OS,1,0,-49.140,-12.565,-50.457,CATCH
CCS(=O)CC=C,"InChI=1S/C5H10OS/c1-3-5-7(6)4-2/h3H,1,4-5H2,2H3",C5H10OS,1,0,-24.785,24.891,-25.999,CATCH
CCC(C)C,"InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",C5H12,1,0,-36.642,-11.909,-37.696,ATcT
[CH+]=O,InChI=1S/CHO/c1-2/h1H/q+1,CHO,1,1,197.710,209.183,202.400,ATcT
CC1=CC=CC(C)=C1,"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",C8H10,1,0,4.111,75.148,3.834,CCCBDB
CS,"InChI=1S/CH4S/c1-2/h2H,1H3",CH4S,1,0,-5.459,-1.887,-5.431,CCCBDB
O=C1CCCS1,InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2,C4H6OS,1,0,-46.891,-4.981,-42.013,CCCBDB
OBr,InChI=1S/BrHO/c1-2/h2H,BrHO,1,0,-14.861,-13.357,-24.543,ATcT
CSC,InChI=1S/C2H6S/c1-3-2/h1-2H3,C2H6S,1,0,-8.963,-0.626,-11.362,CATCH
[CH]C,"InChI=1S/C2H4/c1-2/h1H,2H3",C2H4,3,0,84.680,92.072,85.643,ATcT
CCl,InChI=1S/CH3Cl/c1-2/h1H3,CH3Cl,1,0,-19.622,-19.084,-20.956,ATcT
O=CC1=CC=CC=C1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,C7H6O,1,0,-8.848,60.942,-10.743,ATcT
N#CC1CC1,"InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2",C4H5N,1,0,43.666,77.458,44.052,CCCBDB
[O-][N+](=O)O[N+](=O)[O-],InChI=1S/N2O5/c3-1(4)7-2(5)6,N2O5,1,0,3.547,-29.227,-4.808,ATcT
CC1CCCS1,"InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3",C5H10S,1,0,-15.270,22.176,-14.484,CCCBDB
N#[NH+],,HN2,1,1,248.310,240.349,244.362,ATcT
ClC(Cl)Cl,InChI=1S/CHCl3/c2-1(3)4/h1H,CHCl3,1,0,-24.460,-17.754,-23.508,ATcT
C#CC#C,InChI=1S/C4H2/c1-3-4-2/h1-2H,C4H2,1,0,109.959,154.134,108.155,ATcT
C1C2CC12,"InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2",C4H6,1,0,51.900,83.911,51.523,CCCBDB
[OH3+],,H3O,1,1,143.186,142.103,130.533,ATcT
c1cccnc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,C5H5N,1,0,33.552,76.605,30.928,CCCBDB
CCC(S)C,"InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3",C4H10S,1,0,-22.971,-1.200,-24.136,CCCBDB
CC(=O)Cl,InChI=1S/C2H3ClO/c1-2(3)4/h1H3,C2H3ClO,1,0,-57.732,-45.844,-61.016,ATcT
C[CH]C,"InChI=1S/C3H7/c1-3-2/h3H,1-2H3",C3H7,2,0,21.076,32.834,19.958,ATcT
[S][O],InChI=1S/OS/c1-2,OS,3,0,1.200,4.900,-3.679,Thermochemistry and Kinetics of Sulfur-Containing Molecules and Radicals
CON=O,InChI=1S/CH3NO2/c1-4-2-3/h1H3,CH3NO2,1,0,-16.099,-20.175,-15.325,ATcT
[O]Cl,InChI=1S/ClO/c1-2,ClO,2,0,24.311,22.602,28.090,ATcT
FC(F)F,InChI=1S/CHF3/c2-1(3)4/h1H,CHF3,1,0,-166.286,-159.308,-165.215,ATcT
F[C](F)F,InChI=1S/CF3/c2-1(3)4,CF3,2,0,-111.812,-105.635,-111.559,ATcT
C#CCl,InChI=1S/C2HCl/c1-2-3/h1H,C2HCl,1,0,54.708,76.285,54.621,ATcT
NC(=S)C(=S)N,"InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",C2H4N2S2,1,0,19.837,34.877,18.451,CCCBDB
C1CCC1,InChI=1S/C4H8/c1-2-4-3-1/h1-4H2,C4H8,1,0,6.649,31.506,5.651,ATcT
CC1=CCCC1,"InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3",C6H10,1,0,-0.860,46.309,0.992,CCCBDB
N[CH2+],InChI=1S/CH4N/c1-2/h1-2H2/q+1,CH4N,1,1,179.632,174.207,174.932,ATcT
O=[C]Cl,InChI=1S/CClO/c2-1-3,CClO,2,0,-4.904,1.876,-6.849,ATcT
C1CO1,InChI=1S/C2H4O/c1-2-3-1/h1-2H2,C2H4O,1,0,-12.560,0.940,-13.194,ATcT
CCBr,"InChI=1S/C2H5Br/c1-2-3/h2H2,1H3",C2H5Br,1,0,-15.074,-9.181,-16.238,ATcT
OS(=O)(=O)O,"InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)",H2O4S,1,0,-175.127,-116.425,-169.754,CCCBDB
FOF,InChI=1S/F2O/c1-3-2,F2O,1,0,5.868,-5.077,3.894,ATcT
ON=O,"InChI=1S/HNO2/c2-1-3/h(H,2,3)",HNO2,1,0,-18.921,-24.654,-19.860,ATcT
[O]C=O,InChI=1S/CHO2/c2-1-3/h1H,CHO2,2,0,-30.409,-29.137,-39.774,ATcT
CCSCCC,"InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3",C5H12S,1,0,-25.031,1.486,-28.641,CCCBDB
N[O],InChI=1S/H2NO/c1-2/h1H2,H2NO,2,0,15.421,7.044,13.037,ATcT
FC(F)Br,InChI=1S/CHBrF2/c2-1(3)4/h1H,CHBrF2,1,0,-101.350,-95.924,-100.501,ATcT
CSCC,"InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3",C3H8S,1,0,-14.412,-0.069,-17.269,CCCBDB
C1=CCCC1,"InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2",C5H8,1,0,8.083,49.056,10.203,ATcT
C[C]=O,InChI=1S/C2H3O/c1-2-3/h1H3,C2H3O,2,0,-2.397,12.011,-1.237,ATcT
[CH2]CO,"InChI=1S/C2H5O/c1-2-3/h3H,1-2H2",C2H5O,2,0,-6.240,7.593,-6.545,ATcT
C=CCCC=C,"InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2",C6H10,1,0,20.017,64.805,19.486,ATcT
[O-][N+](=O)Cl,InChI=1S/ClNO2/c1-2(3)4,ClNO2,1,0,2.988,-18.017,2.057,CCCBDB
CCC(=O)N,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",C3H7NO,1,0,-61.888,-44.228,-63.249,CCCBDB
S,InChI=1S/H2S/h1H2,H2S,1,0,-4.924,-5.322,-1.675,CCCBDB
C=N,"InChI=1S/CH3N/c1-2/h2H,1H2",CH3N,1,0,21.114,22.736,18.960,ATcT
NCC(N)(C)C,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",C4H12N2,1,0,-21.570,-2.884,-20.860,CCCBDB
[NH-]C,"InChI=1S/CH4N/c1-2/h2H,1H3/q-1",CH4N,1,-1,32.055,52.443,51.968,ATcT
[CH3-],InChI=1S/CH3/h1H3/q-1,CH3,1,-1,32.894,62.373,62.424,ATcT
COS(=O)(=O)OC,"InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3",C2H6O4S,1,0,-164.197,-108.686,-161.902,CATCH
O=C(Br)Br,InChI=1S/CBr2O/c2-1(3)4,CBr2O,1,0,-27.220,-20.947,-29.038,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,-12.868,-75.238,CCCBDB
C1=COC=C1,InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,C4H4O,1,0,-8.293,31.611,-8.520,CCCBDB
CC(C)CO,"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3",C4H10O,1,0,-67.830,-41.246,-68.295,CCCBDB
[C-]#[NH+],InChI=1S/CHN/c1-2/h2H,CHN,1,0,45.985,55.809,49.527,ATcT
[O-][N+](=O)[O-],InChI=1S/NO3/c2-1(3)4/q-1,NO3,1,-1,-73.320,-63.159,-50.950,ATcT
C=C1C=CC=C1,"InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2",C6H6,1,0,53.599,110.957,52.571,CCCBDB
O=C1CSCC1,InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2,C4H6OS,1,0,-32.330,5.839,-31.192,CCCBDB
CC=CCC,"InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3",C5H10,1,0,-6.286,24.420,-7.901,CCCBDB
CC(S)C,"InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3",C3H8S,1,0,-18.389,-2.267,-18.739,CCCBDB
CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",C2H7N,1,0,-4.328,-3.016,-5.182,ATcT
N#N,InChI=1S/N2/c1-2,N2,1,0,0.000,1.152,3.948,ATcT
[C-]#[N+]O,InChI=1S/CHNO/c1-2-3/h3H,CHNO,1,0,55.851,64.392,56.595,ATcT
CCCCCO,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",C5H12O,1,0,-70.657,-38.333,-71.846,CCCBDB
C1CCOC1,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,C4H8O,1,0,-44.025,-15.464,-42.526,CCCBDB
CCC1CCC1,"InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3",C6H12,1,0,-6.620,31.805,-6.978,CCCBDB
C=CC=C,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",C4H6,1,0,26.427,56.806,24.415,ATcT
OCl,InChI=1S/ClHO/c1-2/h2H,ClHO,1,0,-18.359,-16.474,-14.842,ATcT
CO[O-],,CH3O2,1,-1,-23.891,5.434,4.199,ATcT
CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,C3H6O,1,0,-51.685,-32.341,-52.035,ATcT
[N-]=[N+]=N,InChI=1S/HN3/c1-3-2/h1H,HN3,1,0,69.696,50.283,68.962,ATcT
CO[O],InChI=1S/CH3O2/c1-3-2/h1H3,CH3O2,2,0,3.026,1.579,0.344,ATcT
C=C1CC(=O)O1,InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2,C4H4O2,1,0,-45.471,-6.838,-47.270,CCCBDB
[O][O],InChI=1S/O2/c1-2,O2,3,0,0.000,-5.630,-3.065,ATcT
CC(Cl)(Cl)Cl,"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",C2H3Cl3,1,0,-34.656,-22.141,-34.359,ATcT
[C]C,InChI=1S/C2H3/c1-2/h1H3,C2H3,2,0,120.664,132.972,126.526,ATcT
[CH2]C(C)C,"InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3",C4H9,2,0,17.452,37.498,18.158,ATcT
ClC=CCl,InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H,C2H2Cl2,1,0,-0.607,15.188,-1.624,ATcT
[CH2+]O,"InChI=1S/CH3O/c1-2/h2H,1H2/q+1",CH3O,1,1,169.646,171.822,164.147,ATcT
[O]OO,InChI=1S/HO3/c1-3-2/h1H,HO3,2,0,5.574,-3.693,-2.419,ATcT
CO,"InChI=1S/CH4O/c1-2/h2H,1H3",CH4O,1,0,-48.002,-41.004,-48.662,ATcT
CCCCSC,"InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3",C5H12S,1,0,-24.419,2.256,-27.871,CCCBDB
CC1SC1(C)C,"InChI=1S/C5H10S/c1-4-5(2,3)6-4/h4H,1-3H3",C5H10S,1,0,-5.139,29.485,-7.175,CATCH
CC1CCCC1,"InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3",C6H12,1,0,-25.500,15.307,-23.477,CCCBDB
N#CC#N,InChI=1S/C2N2/c3-1-2-4,C2N2,1,0,74.135,92.252,70.755,ATcT
COCCOC,"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",C4H10O2,1,0,-81.931,-61.066,-82.802,CCCBDB
[O-][N+](=O)O,"InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)",HNO3,1,0,-32.075,-42.849,-34.497,ATcT
[O-][N+](=O)[O],InChI=1S/NO3/c2-1(3)4,NO3,2,0,17.717,-4.468,7.741,ATcT
CBr,InChI=1S/CH3Br/c1-2/h1H3,CH3Br,1,0,-8.504,-8.534,-9.127,ATcT
FCF,InChI=1S/CH2F2/c2-1-3/h1H2,CH2F2,1,0,-107.691,-102.610,-106.525,ATcT
ClC(Cl)(Cl)Br,"InChI=1S/CBrCl3/c2-1(3,4)5",CBrCl3,1,0,-10.041,0.203,-6.214,ATcT
OC1=CC=CC=C1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",C6H6O,1,0,-22.256,41.169,-24.943,ATcT
Cl[C](Cl)Cl,InChI=1S/CCl3/c2-1(3)4,CCl3,2,0,17.072,23.777,18.006,ATcT
CCC(S)(C)C,"InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3",C5H12S,1,0,-30.330,-1.022,-30.422,CCCBDB
O=[C]F,InChI=1S/CFO/c2-1-3,CFO,2,0,-42.072,-33.903,-42.679,ATcT
C1CCCN1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",C4H9N,1,0,-0.860,23.073,1.447,CCCBDB
C#N,InChI=1S/CHN/c1-2/h1H,CHN,1,0,30.899,40.479,32.997,ATcT
[N]=O,InChI=1S/NO/c1-2,NO,2,0,21.778,19.474,24.564,ATcT
C1#CC=CC=C1,InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H,C6H4,1,0,109.735,174.611,109.431,ATcT
C1=CC=CC=C1,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,C6H6,1,0,19.854,77.502,19.116,ATcT
CCN(CC)O,"InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3",C4H11NO,1,0,-29.104,-11.432,-28.040,CCCBDB
CCOS(=O)OC,"InChI=1S/C3H8O3S/c1-3-6-7(4)5-2/h3H2,1-2H3",C3H8O3S,1,0,-125.239,-83.620,-129.071,CATCH
CCSC(=O)C,"InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3",C4H8OS,1,0,-54.541,-28.079,-58.578,CATCH
FC1=CC=CC=C1F,InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H,C6H4F2,1,0,-67.639,-9.475,-71.845,CCCBDB
FS(F)(F)(F)(F)F,"InChI=1S/F6S/c1-7(2,3,4,5)6",F6S,1,0,-291.699,-266.742,-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,-150.984,-199.431,ATcT
C1=CCC=C1,"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2",C5H6,1,0,31.723,79.493,34.105,ATcT
[O]F,InChI=1S/FO/c1-2,FO,2,0,26.503,20.648,25.134,ATcT
CSC(C)(C)C,"InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3",C5H12S,1,0,-28.929,-0.327,-30.454,CCCBDB
CC1=CC=CC=C1,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",C7H8,1,0,11.986,76.323,11.474,ATcT
NN,InChI=1S/H4N2/c1-2/h1-2H2,H4N2,1,0,23.282,14.161,24.199,ATcT
[CH]=O,InChI=1S/CHO/c1-2/h1H,CHO,2,0,9.992,18.582,11.798,ATcT
Cc1cccs1,"InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3",C5H6S,1,0,19.957,71.219,21.491,CATCH
FC(F)=C(F)F,InChI=1S/C2F4/c3-1(4)2(5)6,C2F4,1,0,-161.264,-142.912,-163.809,ATcT
S1SSSSSSS1,InChI=1S/S8/c1-2-4-6-8-7-5-3-1,S8,1,0,24.001,58.951,24.887,CCCBDB
C=O,InChI=1S/CH2O/c1-2/h1H2,CH2O,1,0,-26.096,-19.428,-26.194,ATcT
c1ncc[nH]1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",C3H4N2,1,0,31.764,53.411,31.424,CCCBDB
Cn1nncn1,"InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3",C2H4N4,1,0,78.489,68.615,79.242,CCCBDB
C=C[O],"InChI=1S/C2H3O/c1-2-3/h2H,1H2",C2H3O,2,0,3.724,16.116,-0.683,ATcT
FC1=CC=CC=C1,InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,C6H5F,1,0,-27.431,31.609,-28.769,ATcT
[C]1=CC1,"InChI=1S/C3H3/c1-2-3-1/h1H,2H2",C3H3,2,0,124.995,148.602,122.659,ATcT
CCCCCC,"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",C6H14,1,0,-39.909,-9.758,-42.008,ATcT
[CH]F,InChI=1S/CHF/c1-2/h1H,CHF,1,0,35.521,42.408,40.451,ATcT
[CH2]C1=CC=CC=C1,"InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2",C7H7,2,0,50.531,114.109,49.242,ATcT
C1OCOCO1,InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2,C3H6O3,1,0,-111.319,-86.742,-109.753,CCCBDB
[C]=C,InChI=1S/C2H2/c1-2/h1H2,C2H2,1,0,98.511,117.973,105.010,ATcT
FC(F)(Cl)Cl,"InChI=1S/CCl2F2/c2-1(3,4)5",CCl2F2,1,0,-118.351,-109.439,-117.237,ATcT
ClC#N,InChI=1S/CClN/c2-1-3,CClN,1,0,32.440,40.229,30.806,ATcT
CC1=NCCO1,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",C4H7NO,1,0,-31.181,-2.155,-29.507,CCCBDB
C1CCCC1,InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2,C5H10,1,0,-18.549,15.562,-16.758,ATcT
CSC1CCCC1,"InChI=1S/C6H12S/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3",C6H12S,1,0,-15.464,28.627,-14.497,CATCH
C#CCC,"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3",C4H6,1,0,39.620,73.212,40.561,ATcT
COC(C)OC,"InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3",C4H10O2,1,0,-93.150,-70.743,-92.479,CCCBDB
CC1CS1,"InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3",C3H6S,1,0,11.021,32.284,8.552,CCCBDB
FC(F)(F)Cl,"InChI=1S/CClF3/c2-1(3,4)5",CClF3,1,0,-169.694,-161.308,-169.156,ATcT
Cc1cscc1,"InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3",C5H6S,1,0,19.739,71.389,21.661,CCCBDB
FC(F)(F)Br,"InChI=1S/CBrF3/c2-1(3,4)5",CBrF3,1,0,-155.688,-147.600,-154.169,ATcT
C1CCOCC1,InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2,C5H10O,1,0,-53.499,-18.673,-52.199,CCCBDB
C=C,InChI=1S/C2H4/c1-2/h1-2H2,C2H4,1,0,12.522,24.697,11.768,ATcT
C=CBr,"InChI=1S/C2H3Br/c1-2-3/h2H,1H2",C2H3Br,1,0,17.679,30.802,17.211,ATcT