MOH CO[H] ALCOHOL EOH CCO[H] ALCOHOL IOH CC(C)O[H] ALCOHOL TOH CC(C)(C)O[H] ALCOHOL 0OH c1c(O([H]))cccc1 ALCOHOL_AR 1OH c1c(O([H]))c(C)ccc1 ALCOHOL_AR 2OH c1c(O([H]))cc(C)cc1 ALCOHOL_AR 3OH c1c(O([H]))ccc(C)c1 ALCOHOL_AR MCA CC(=O)[O-] CARBOXYLATE ECA CCC(=O)[O-] CARBOXYLATE ICA CC(C)C(=O)[O-] CARBOXYLATE TCA CC(C)(C)C(=O)[O-] CARBOXYLATE 0CA c1c(C(=O)[O-])cccc1 CARBOXYLATE_AR 1CA c1c(C(=O)[O-])c(C)ccc1 CARBOXYLATE_AR 2CA c1c(C(=O)[O-])cc(C)cc1 CARBOXYLATE_AR 3CA c1c(C(=O)[O-])ccc(C)c1 CARBOXYLATE_AR MPO COP(=O)([O-])[O-] PHOSPHATE EPO CCOP(=O)([O-])[O-] PHOSPHATE IPO CC(C)OP([O-])(=O)[O-] PHOSPHATE TPO CC(C)(C)OP([O-])(=O)[O-] PHOSPHATE MSA CS(=O)(=O)[O-] SULFATE ESA CCS(=O)(=O)[O-] SULFATE ISA CC(C)S(=O)(=O)[O-] SULFATE TSA CC(C)(C)S(=O)(=O)[O-] SULFATE DET COC METHOXY IET CC(C)OC METHOXY TET CC(C)(C)OC METHOXY 6ET C1COCCC1 METHOXY MCO CC(C)=O CARBONYL ECO CCC(C)=O CARBONYL ICO CC(C)C(C)=O CARBONYL TCO CC(C)(C)C(C)=O CARBONYL 0PY c1ncccc1 PYRIDINE 1PY c1nc(C)ccc1 PYRIDINE 2PY c1ncc(C)cc1 PYRIDINE 3PY c1nccc(C)c1 PYRIDINE MCN CC#N CYANIDE ECN CCC#N CYANIDE ICN CC(C)C#N CYANIDE TCN CC(C)(C)C#N CYANIDE MMN CN([H])C(=O)C AMIDE EMN CCN([H])C(=O)CC AMIDE IMN CC(C)N([H])C(=O)C(C)C AMIDE TMN CC(C)(C)N([H])C(=O)C(C)(C)C AMIDE 0MN c1c(C(=O)N([H])([H]))cccc1 BENZAMIDE 1MN c1c(C(=O)N([H])([H]))c(C)ccc1 BENZAMIDE 2MN c1c(C(=O)N([H])([H]))cc(C)cc1 BENZAMIDE 3MN c1c(C(=O)N([H])([H]))ccc(C)c1 BENZAMIDE 0SN c1c(S(=O)(=O)(N([H])([H])))cccc1 SULFANOMIDE 1SN c1c(S(=O)(=O)(N([H])([H])))c(C)ccc1 SULFANOMIDE 2SN c1c(S(=O)(=O)(N([H])([H])))cc(C)cc1 SULFANOMIDE 3SN c1c(S(=O)(=O)(N([H])([H])))ccc(C)c1 SULFANOMIDE 0PZ c1cn[nH]c1 PYRAZOLE 1PZ c1c(C)n[nH]c1 PYRAZOLE 2PZ c1cn[nH]c(C)1 PYRAZOLE 3PZ Cc1cn[nH]c1 PYRAZOLE 0ND c1c[nH]cc1 PYRROLE 1ND c1c[nH]c(C)c1 PYRROLE 2ND c1c[nH]cc(C)1 PYRROLE BND C1=CC=C2C(=C1)C=CN([H])2 PYRROLE 0PM C1=CN([H])C(=O)N=C1 2-HYROXYPYRIMIDONE 1PM C(C)1=CN([H])C(=O)N=C1 2-HYROXYPYRIMIDONE 2PM C1=C(C)N([H])C(=O)N=C1 2-HYROXYPYRIMIDONE 3PM C1=CN([H])C(=O)N=C(C)1 2-HYROXYPYRIMIDONE MN1 CN([H])C NH1_GRP 6N1 C1CN([H])CCC1 NH1_GRP IN1 CC(C)N([H])C NH1_GRP TN1 CC(C)(C)N([H])C NH1_GRP 0N2 c1c(N([H])([H]))cccc1 NH2_AR 1N2 c1c(N([H])([H]))c(C)ccc1 NH2_AR 2N2 c1c(N([H])([H]))cc(C)cc1 NH2_AR 3N2 c1c(N([H])([H]))ccc(C)c1 NH2_AR MN2 CN([H])([H]) NH2_GRP EN2 CCN([H])([H]) NH2_GRP IN2 CC(C)N([H])([H]) NH2_GRP TN2 CC(C)(C)N([H])([H]) NH2_GRP MN3 C[N+]([H])([H])([H]) NH3_GRP EN3 CC[N+]([H])([H])([H]) NH3_GRP IN3 CC(C)[N+]([H])([H])([H]) NH3_GRP TN3 CC(C)(C)[N+]([H])([H])([H]) NH3_GRP 0NP c1c(C(N([H])([H]))=[N+]([H])([H]))cccc1 POS_AMIDINIUM 1NP c1c(C(N([H])([H]))=[N+]([H])([H]))c(C)ccc1 POS_AMIDINIUM 2NP c1c(C(N([H])([H]))=[N+]([H])([H]))cc(C)cc1 POS_AMIDINIUM 3NP c1c(C(N([H])([H]))=[N+]([H])([H]))cc(C)cc1 POS_AMIDINIUM 0FL c1c(F)cccc1 FLUORINE_AR 1FL c1c(F)c(C)ccc1 FLUORINE_AR 2FL c1c(F)cc(C)cc1 FLUORINE_AR 3FL c1c(F)ccc(C)c1 FLUORINE_AR 0CL c1c(Cl)cccc1 CHLORINE_AR 1CL c1c(Cl)c(C)ccc1 CHLORINE_AR 2CL c1c(Cl)cc(C)cc1 CHLORINE_AR 3CL c1c(Cl)ccc(C)c1 CHLORINE_AR 0BR c1c(Br)cccc1 BROMINE_AR 1BR c1c(Br)c(C)ccc1 BROMINE_AR 2BR c1c(Br)cc(C)cc1 BROMINE_AR 3BR c1c(Br)ccc(C)c1 BROMINE_AR MM1 C=CC METHYLIDENE_1 IM1 C=CC(C)(C) METHYLIDENE_1 TM1 C=CC(C)(C)(C) METHYLIDENE_1 4M1 C1C(C=C)CC1 METHYLIDENE_1 IM2 C=C(C)C METHYLIDENE_2 3M2 C1(=C)CC1 METHYLIDENE_2 4M2 C1(=C)CCC1 METHYLIDENE_2 6M2 C1(=C)CCCCC1 METHYLIDENE_2 MME CC METHYL_NONPOLAR PME CCC METHYL_NONPOLAR IME CC(C)C METHYL_NONPOLAR TME CC(C)(C)C METHYL_NONPOLAR 3ME C1C(C)C1 METHYL_NONPOLAR 4ME C1C(C)CC1 METHYL_NONPOLAR 6ME C1C(C)CCCC1 METHYL_NONPOLAR 0BZ c1ccccc1 BENZENE MBZ c1c(C)cccc1 BENZENE IBZ c1c(C(C)(C))cccc1 BENZENE TBZ c1c(C(C)(C)(C))cccc1 BENZENE NBZ c1c2ccccc2ccc1 BENZENE 1BZ c1c(C)c(C)ccc1 BENZENE 2BZ c1c(C)cc(C)cc1 BENZENE 3BZ c1c(C)ccc(C)c1 BENZENE