MonarchInit/C3PO huggingface dataset:
Compound: 1-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(11Z)-octadecenoyl]-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-[(9Z)-octadecenoyl]-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-eicosanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
Compound: 1-[(11Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(9Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: butyl anthranilate
SMILES: CCCCOC(=O)c1ccccc1N
Compound: DAPT
SMILES: C([C@@H](NC(=O)[C@@H](NC(=O)CC1=CC(=CC(=C1)F)F)C)C2=CC=CC=C2)(=O)OC(C)(C)C
Compound: 4-(diethylamino)benzaldehyde
SMILES: CCN(CC)c1ccc(C=O)cc1
Compound: 3-allyl-2-[2-(diethylamino)ethoxy]benzaldehyde
SMILES: CCN(CC)CCOc1c(CC=C)cccc1C=O
Compound: 1-octadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
Compound: 1-hexadecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: 1,2-di-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
Compound: 1-eicosanoyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(9Z)-octadecenoyl]-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: chalcopyrite
SMILES: [S--].[S--].[Fe++].[Cu++]
Compound: 1-octadecanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: chromium trinitrate
SMILES: [Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: 1-[(9Z)-octadecenoyl]-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: chromium trinitrate heptahydrate
SMILES: O.O.O.O.O.O.O.[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: 1-tetracosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Compound: cobalt dinitrate
SMILES: [Co++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: Psychotridine
SMILES: CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CCN(C)C1Nc1ccccc21
Compound: 1-docosanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
Compound: 1-eicosanoyl-2-docosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-octadecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-tetracosanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: cobalt dinitrate hexahydrate
SMILES: O.O.O.O.O.O.[Co++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: 1-docosanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
Compound: 1-eicosanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
Compound: 1-[(9Z)-octadecenoyl]-2-tetracosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: cresol red
SMILES: Cc1cc(ccc1O)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)c(C)c1
Compound: 1-octadecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: Psychotrine
SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc12
Compound: 1-eicosanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-eicosanoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: borax
SMILES: O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].OB1O[B-]2(O)OB(O)O[B-](O)(O1)O2
Compound: 1-tetradecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: Amido Black 10B (acid form)
SMILES: Nc1c(\N=N\c2ccc(cc2)[N+]([O-])=O)c(cc2cc(c(\N=N\c3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O
Compound: 1-tetradecyl-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: lipid IIA(2-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate
SMILES: Nc1c(\N=N\c2ccc(cc2)[N+]([O-])=O)c(cc2cc(c(\N=N\c3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: dithionitrobenzoic acid
SMILES: OC(=O)c1cc(SSc2ccc(c(c2)C(O)=O)[N+]([O-])=O)ccc1[N+]([O-])=O
Compound: 1-hexadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: Ptaerochromenol
SMILES: CC1(C)Oc2cc(O)c3c(oc(CO)cc3=O)c2C=C1
Compound: Amido Black 10B
SMILES: [Na+].[Na+].Nc1c(\N=N\c2ccc(cc2)[N+]([O-])=O)c(cc2cc(c(\N=N\c3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O
Compound: 1-hexadecyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-[(1Z)-hexadecenyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\CCCCCCCCCCCCCC
Compound: KGKGKGKGKGENPVVHFFKNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: ferrous carbonate
SMILES: [Fe++].[O-]C([O-])=O
Compound: alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-)
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: ENPVVHFFKNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: greigite
SMILES: [S--].[S--].[S--].[S--].[Fe++].[Fe+3].[Fe+3]
Compound: 1-octadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Compound: Ptaeroglycol
SMILES: Cc1cc(=O)c2c(O)c3C=CC(O)(CO)COc3cc2o1
Compound: 1-hexadecyl-2-eicosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(1Z)-octadecenyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\CCCCCCCCCCCCCCCC
Compound: 1-hexadecyl-2-docosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: hexaammonium heptamolybdate tetrahydrate
SMILES: [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.O.O.O.O=[Mo++]123(=O)O[Mo++]45(=O)(=O)[O--][Mo++]67(=O)(=O)[O-][Mo]89%10([O-]1[Mo++]1(=O)(=O)([O--]2)[O--][Mo++]2(=O)(=O)([O--][Mo++](=O)(=O)([O--]6)([O-]82)[O--]479)[O-]%101)[O--]35
Compound: NSC 56820
SMILES: Cc1cc(cc(c1N)S(O)(=O)=O)C(=C1C=CC(C=C1)=Nc1ccc(cc1)S(O)(=O)=O)c1ccc(Nc2ccc(cc2)S(O)(=O)=O)cc1
Compound: 1-hexadecyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: iron dichloride tetrahydrate
SMILES: O.O.O.O.Cl[Fe]Cl
Compound: Pteleatine
SMILES: COc1c2C[C@@H](Oc2[n+](C)c2c(O)cccc12)C(C)(C)O
Compound: NSC 56820(2-)
SMILES: Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1C=CC(C=C1)=[NH+]c1ccc(cc1)S([O-])(=O)=O)c1ccc(Nc2ccc(cc2)S([O-])(=O)=O)cc1
Compound: 1-octadecyl-2-docosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-octadecyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-eicosyl-2-docosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: iron trichloride hexahydrate
SMILES: O.O.O.O.O.O.Cl[Fe](Cl)Cl
Compound: 1-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: lead chromate
SMILES: [Pb++].[O-][Cr]([O-])(=O)=O
Compound: uridine-5'-aldehyde
SMILES: O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)C=O
Compound: 1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-tetracosanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: (3S)-beta-leucine
SMILES: CC(C)[C@@H](N)CC(O)=O
Compound: D-kynurenine
SMILES: N[C@H](CC(=O)c1ccccc1N)C(O)=O
Compound: 2-nitrotyrosine
SMILES: NC(Cc1ccc(O)cc1[N+]([O-])=O)C(O)=O
Compound: 3-nitrotyrosine
SMILES: NC(Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
Compound: 3-nitro-D-tyrosine
SMILES: N[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O
Compound: 3-hydroxylysine
SMILES: NCCCC(O)C(N)C(O)=O
Compound: 4-hydroxylysine
SMILES: NCCC(O)CC(N)C(O)=O
Compound: 1-tetradecanoyl-2-decanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Compound: 2',4',5',7'-tetrabromofluorescein
SMILES: OC(=O)c1ccccc1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12
Compound: 1-undecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: D-arabinofuranose 5-phosphate
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: 1-tridecanoyl-2-undecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
Compound: 1-nonanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: CMP-3-deoxy-beta-D-manno-octulosonic acid
SMILES: Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O)c(=O)n1
Compound: (9E)-10-nitrooctadecenoic acid
SMILES: CCCCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Compound: GDP-N,N'-diacetylbacillosamine
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
Compound: 3,3'-dipentyloxacarbocyanine
SMILES: CCCCCN1C(Oc2ccccc12)=CC=Cc1oc2ccccc2[n+]1CCCCC
Compound: DMH1
SMILES: CC(C)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12
Compound: Pterosterone
SMILES: CC(C)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Compound: 6-bromoindirubin-3'-oxime
SMILES: O\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12
Compound: 3,22-dioxochol-4-en-24-oyl-CoA
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA
SMILES: CC(=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: picrate anion
SMILES: [O-]c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: pterostilbene
SMILES: COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1
Compound: butamben picrate
SMILES: CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA
SMILES: CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: butamben(1+)
SMILES: CCCCOC(=O)c1ccc([NH3+])cc1
Compound: ENPVVHFFFNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: KGKGKGKGKGENPVVHFFFNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: 3beta-hydroxychol-5-en-24-oyl-CoA
SMILES: C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: ENPVVHFFYNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: KGKGKGKGKGENPVVHFFYNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA
SMILES: C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: ENPVVAFFKNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: KGKGKGKGKGENPVVAFFKNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: ENPAVHFFKNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: KGKGKGKGKGENPAVHFFKNIVTPRTP
SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O
Compound: cyclo(ENPVVHFFFNIVTPRTP)
SMILES: CCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)O)C(C)O)C(C)C)C(C)C
Compound: 3beta-hydroxychola-5,22-dien-24-oyl-CoA
SMILES: C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C=7C(=C(N=CN7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: 2-methyl-3-oxopalmitoyl-CoA
SMILES: CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: copper(II) chloride dihydrate
SMILES: O.O.Cl[Cu]Cl
Compound: 25-hydroxyvitamin D2
SMILES: C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
Compound: Pteryxin
SMILES: C\C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)Oc2ccc3ccc(=O)oc3c12
Compound: 1alpha,25-dihydroxyvitamin D2
SMILES: C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Compound: 3-hydroxyoctanoyl-CoA
SMILES: CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: BDA-366
SMILES: CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2C(=O)c3ccccc3C(=O)c12
Compound: (9E)-9-nitrooctadecenoic acid
SMILES: CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O
Compound: puerarin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1occ(-c1ccc(O)cc1)c2=O
Compound: 1,2-di-[(6Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: [C@@H](COC(=O)CCCC/C=C\CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCC/C=C\CCCCCCCCCCC
Compound: 1,3-dicaffeoylquinate
SMILES: O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O
Compound: (3R)-7,2'-dihydroxy-3',4'-dimethoxyisoflavan-7-O-beta-D-glucopyranoside
SMILES: COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC
Compound: 1-[(9Z,12Z)-octadecadienoyl]-2-octadecanoyl-sn-glycerol
SMILES: C(O)[C@H](OC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 3-hydroxydecanoyl-CoA
SMILES: CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: Pukateine
SMILES: CN1CCc2cc3OCOc3c-3c2[C@H]1Cc1cccc(O)c-31
Compound: 1-propanoylproline
SMILES: CCC(=O)N1CCCC1C(O)=O
Compound: 1-pentadecanoyl-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: magnesium dichloride hexahydrate
SMILES: O.O.O.O.O.O.[Mg++].[Cl-].[Cl-]
Compound: 1-[(11Z)-octadecenoyl]-2-hexadecanoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC
Compound: 2,3-dihydroxybutanoic acid
SMILES: CC(O)C(O)C(O)=O
Compound: 2,4-dihydroxybutanoic acid
SMILES: OCCC(O)C(O)=O
Compound: N-carbamoylglutamic acid
SMILES: NC(=O)NC(CCC(O)=O)C(O)=O
Compound: 2-deoxy-D-ribonic acid
SMILES: OC[C@@H](O)[C@@H](O)CC(O)=O
Compound: 5-iododeoxycytidine triphosphate
SMILES: Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Compound: 2-deoxy-D-ribonate
SMILES: OC[C@@H](O)[C@@H](O)CC([O-])=O
Compound: 2-hydroxyacrylic acid
SMILES: OC(=C)C(O)=O
Compound: magnesium dichloride monohydrate
SMILES: O.[Mg++].[Cl-].[Cl-]
Compound: manganese(II) sulfate dihydrate
SMILES: O.O.[Mn++].[O-]S([O-])(=O)=O
Compound: manganese(II) sulfate tetrahydrate
SMILES: O.O.O.O.[Mn++].[O-]S([O-])(=O)=O
Compound: L-gluconic acid
SMILES: OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O
Compound: manganese(II) sulfate
SMILES: [Mn++].[O-]S([O-])(=O)=O
Compound: 2-dehydro-L-gluconic acid
SMILES: OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(O)=O
Compound: manganese(II) sulfate monohydrate
SMILES: O.[Mn++].[O-]S([O-])(=O)=O
Compound: 2-methyl-3-ketovaleric acid
SMILES: CCC(=O)C(C)C(O)=O
Compound: N-(2-methylbutanoyl)glycine
SMILES: CCC(C)C(=O)NCC(O)=O
Compound: 2-methylerythritol
SMILES: C[C@@](O)(CO)[C@@H](O)CO
Compound: manganese(II) chloride tetrahydrate
SMILES: O.O.O.O.Cl[Mn]Cl
Compound: 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid
SMILES: OC(CC(O)=O)c1cccc(O)c1
Compound: Pulverochromenol
SMILES: CC(C)=CCc1c2OC(C)(C)C=Cc2cc2c1oc(CO)cc2=O
Compound: neutral red
SMILES: Cl.CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1
Compound: 3,4-dihydroxybutyric acid
SMILES: OCC(O)CC(O)=O
Compound: neutral red base
SMILES: CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1
Compound: neutral red(1+)
SMILES: [H+].CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1
Compound: ninhydrin
SMILES: OC1(O)C(=O)c2ccccc2C1=O
Compound: (11Z)-hexadec-11-enoyl-CoA
SMILES: CCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (10E,12Z)-hexadecadienoyl-CoA
SMILES: CCC\C=C/C=C\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 5beta-dihydroepitestosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O
Compound: (25R)-3beta-hydroxycholest-5-en-26-oic acid
SMILES: C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: (9Z,11E,13Z)-octadecatrienoic acid
SMILES: CCCC\C=C/C=C/C=C\CCCCCCCC(O)=O
Compound: amorolfine(1+)
SMILES: CCC(C)(C)c1ccc(CC(C)C[NH+]2C[C@H](C)O[C@H](C)C2)cc1
Compound: 5beta-dihydrocorticosterone
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Compound: alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
Compound: 5beta-dihydrodeoxycorticosterone
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
Compound: 3-mercaptopropionate
SMILES: [O-]C(=O)CCS
Compound: 3-methyladipate(2-)
SMILES: CC(CCC([O-])=O)CC([O-])=O
Compound: 3-O-feruloyl-D-quinic acid
SMILES: COc1cc(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)ccc1O
Compound: 5beta-dihydroaldosterone
SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O
Compound: 3-pyridylacetic acid
SMILES: OC(=O)Cc1cccnc1
Compound: 4-deoxythreonic acid
SMILES: C[C@@H](O)[C@H](O)C(O)=O
Compound: 4-guanidinobutanoate
SMILES: NC(=N)NCCCC([O-])=O
Compound: (5alpha)-androst-3-en-17-one
SMILES: [H][C@@]12CC[C@]3([C@@](CCC3=O)([C@@]2(CC[C@]4(C=CCC[C@@]41C)[H])[H])[H])C
Compound: 5-aminopentanoate
SMILES: NCCCCC([O-])=O
Compound: 5-hydroxyfuran-2-carboxylic acid
SMILES: OC(=O)c1ccc(O)o1
Compound: monomethyl glutaric acid
SMILES: COC(=O)CCCC(O)=O
Compound: 2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycerol
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO
Compound: (4R,6R)-hydroxy-2,2,6-trimethylcyclohexanone
SMILES: C[C@@H]1C[C@@H](O)CC(C)(C)C1=O
Compound: (S)-2,3,4,5-tetrahydrodipicolinic acid
SMILES: OC(=O)[C@@H]1CCCC(=N1)C(O)=O
Compound: levodione
SMILES: C[C@@H]1CC(=O)CC(C)(C)C1=O
Compound: N-Acetyldemethylphosphinothricinate (2-)
SMILES: CC(=O)N[C@@H](CCP([O-])=O)C([O-])=O
Compound: adenosylhopane
SMILES: CC(CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C
Compound: 3-[(2-aminoethyl)thio]-6-ethyl-1-azabicyclo[3.2.0]heptan-7-one
SMILES: CCC1C2CC(CN2C1=O)SCCN
Compound: TDP-beta-L-rhamnose(2-)
SMILES: C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O
Compound: TDP-actinospectose(2-)
SMILES: C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1
Compound: fortimicin KK1
SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
Compound: 1-decanoyl-2-oleoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 3-oxochol-4-en-24-oyl-CoA(4-)
SMILES: C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 3-oxochola-4,22-dien-24-oyl-CoA(4-)
SMILES: C[C@H](C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 3-oxocholesta-4,24-dien-26-oyl-CoA(4-)
SMILES: C[C@H](CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 1-[(9Z)-hexadecenoyl]-2-[(9Z)-tetradecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC
Compound: 1-eicosanoyl-2-[(11Z,14Z,17Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 1-hexadecanoyl-2-[(5Z,9Z)-hexacosadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: (5Z,9Z)-5,9-hexacosadienoic acid
SMILES: CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(O)=O
Compound: puromycin dihydrochloride
SMILES: Cl.Cl.COC1=CC=C(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=NC3=C2N=CN=C3N(C)C)C=C1
Compound: 1-[(6Z,9Z,12Z)-octadecatrienoyl]-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-[(9Z)-hexadecenyl]--[(9Z)-tetradecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC
Compound: 1-tetradecyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-[(9Z)-hexadecenyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-hexadecyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILES: CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1)\n1cncn1
Compound: (R)-uniconazole
SMILES: CC(C)(C)[C@@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1
Compound: Purpureacin-1
SMILES: CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1
Compound: sodium fluorophosphate
SMILES: [Na+].[Na+].[O-]P([O-])(F)=O
Compound: 1-hexadecyl-2-[(9Z)-eicosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC
Compound: 4-hydroxybenzoyl-AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O
Compound: (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid
SMILES: C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 4-hydroxybenzoyl-AMP(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O
Compound: 1-hexadecyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-hexadecyl-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-octadecyl-2-[(9Z)-eicosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC
Compound: 1-octadecyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
Compound: Purpureaside C
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Compound: (2E)-pentenoyl-CoA
SMILES: CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 1-octadecyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-octadecyl-2-[(11Z)-docosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCC
Compound: 1-octadecyl-2-[(13Z,16Z)-docosadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-eicosyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-octadecyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-octadecyl-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-icosyl-2-[(11Z)-docosenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCC
Compound: purpurin
SMILES: Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
Compound: 1-icosyl-2-[(13Z,16Z)-docosadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
Compound: 1-tetracosyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-icosyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 3-cyano-4-phenyl-6-(3-bromo-6-hydroxyphenyl)-2-pyridone
SMILES: Oc1ccc(Br)cc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1
Compound: 1-docosyl-2-[(10Z,13Z,16Z)-docosatrienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC
Compound: optochin
SMILES: CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4CC)c2c1
Compound: 1-tetracosyl-2-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 2-hydroxybenzoyl-AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Compound: 2-hydroxybenzoyl-AMP(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Compound: (R)-lipoyl-GMP
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O
Compound: Purpurin 1-methyl ether
SMILES: COc1c(O)cc(O)c2C(=O)c3ccccc3C(=O)c12
Compound: (R)-lipoyl-GMP(1-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O
Compound: potassium aluminium sulfate
SMILES: [Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: potassium aluminium sulfate dodecahydrate
SMILES: O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
Compound: potassium tetrathionate
SMILES: [K+].[K+].[O-]S(=O)(=O)SSS([O-])(=O)=O
Compound: purpurogallin
SMILES: Oc1cc2cccc(O)c(=O)c2c(O)c1O
Compound: pyrite
SMILES: [Fe++].[S-][S-]
Compound: sodium molybdate heptahydrate
SMILES: O.O.O.O.O.O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O
Compound: RO4929097
SMILES: CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2NC1=O
Compound: GDP-4-dehydro-beta-L-fucose
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O
Compound: sodium sulfite
SMILES: [Na+].[Na+].[O-]S([O-])=O
Compound: cyclo(ENPVVHFFYNIVTPRTP)
SMILES: CCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)O)C(C)O)C(C)C)C(C)C
Compound: Putaminoxin
SMILES: CCCC1C\C=C\[C@@H](O)CCCC(=O)O1
Compound: sodium thioglycolate
SMILES: [Na+].[O-]C(=O)CS
Compound: spirit blue
SMILES: Cl.N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1
Compound: 1-O-(alpha-D-galactopyranosyl)-N-[11-(4-fluorophenyl)undecanoyl]phytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc1ccc(F)cc1
Compound: spirit blue base
SMILES: N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1
Compound: spirit blue(1+)
SMILES: [H+].N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1
Compound: N-myristoylglycinate
SMILES: CCCCCCCCCCCCCC(=O)NCC([O-])=O
Compound: 5'P-TTTTT-3'P
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Compound: 5'-TTTTT-3'P
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: 1-hexadecyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
Compound: (9Z,12Z)-octadeca-9,12-dien-6-ynoic acid
SMILES: CCCCC\C=C/C\C=C/CC#CCCCCC(O)=O
Compound: O-adipoyl-L-carnitine
SMILES: C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O
Compound: alpha-aminobutyrate
SMILES: CCC(N)C([O-])=O
Compound: barogenin
SMILES: C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Pycnamine
SMILES: COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4
Compound: N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: 6H-dibenzo[b,d]pyran-6-one
SMILES: O=c1oc2ccccc2c2ccccc12
Compound: calycosin-7-O-beta-D-glucoside
SMILES: COc1ccc(cc1O)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O
Compound: N-heptadecanoylsphingosine
SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-(octadecanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCCC
Compound: N-(icosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC
Compound: Pycnolide
SMILES: C\C=C(\C)C(=O)O[C@H](C\C(C)=C\CO)[C@@H]1[C@H](OC(=O)C1=C)\C=C(/C)CO
Compound: (2R)-2-methyltetradecanoyl-CoA(4-)
SMILES: CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2S)-2-methyltetradecanoyl-CoA(4-)
SMILES: CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: N-(heneicosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC
Compound: N-(heneicosanoyl)-[(4E,6E)-tetradecasphingadienine]-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\C=C\CCCCCCC
Compound: N-[(13Z)-docosenoyl]-tetradecasphing-4-enine-1-phosphoethanolamine
SMILES: CCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
Compound: N-(tricosanoyl)-[(4E,6E)-tetradecasphingadienine]-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\C=C\CCCCCCC
Compound: 1,2,3-trimethoxybenzene
SMILES: COc1cccc(OC)c1OC
Compound: pyocyanine
SMILES: C[N+]1=C2C=CC=CC2=NC2=C1C=CC=C2[O-]
Compound: 1,2-diguaiacylpropane-1,3-diol
SMILES: COc1cc(ccc1O)C(O)C(CO)c1ccc(O)c(OC)c1
Compound: 1-(3,4-dimethoxyphenyl)ethanol
SMILES: COc1ccc(cc1OC)C(C)O
Compound: 1-(4-hydroxy-3,5-dimethoxyphenyl)ethanol
SMILES: COc1cc(cc(OC)c1O)C(C)O
Compound: 1-amino-1-cyclohexanecarboxylic acid
SMILES: NC1(CCCCC1)C(O)=O
Compound: 1-amino-1-phenylmethyl phosphonic acid
SMILES: NC(c1ccccc1)P(O)(O)=O
Compound: 2,2-dimethylsuccinic acid
SMILES: CC(C)(CC(O)=O)C(O)=O
Compound: 2,3-diacetoxypropioveratrone
SMILES: COc1ccc(cc1OC)C(=O)C(COC(C)=O)OC(C)=O
Compound: 2,6-dimethoxyphenol acetate
SMILES: O=C(C)OC1=C(C=CC=C1OC)OC
Compound: pyrantel
SMILES: CN1CCCN=C1\C=C\c1cccs1
Compound: 2-amino-5-ethyl-1,3,4-thiadiazole
SMILES: CCc1nnc(N)s1
Compound: 2-hydroxyethyl salicylate
SMILES: OCCOC(=O)c1ccccc1O
Compound: 2-hydroxyhexanoic acid
SMILES: CCCCC(O)C(O)=O
Compound: 2-hydroxyoctanoic acid
SMILES: CCCCCCC(O)C(O)=O
Compound: (2E)-oct-2-enoic acid
SMILES: OC(=O)\C=C\CCCCC
Compound: 2-phenylbutyric acid
SMILES: CCC(C(O)=O)c1ccccc1
Compound: 3,4,5-trimethoxy cinnamyl alcohol
SMILES: COc1cc(\C=C\CO)cc(OC)c1OC
Compound: 3,4,5-trimethoxyacetophenone
SMILES: COc1cc(cc(OC)c1OC)C(C)=O
Compound: 3,4-dimethoxy cinnamaldehyde
SMILES: COc1ccc(\C=C\C=O)cc1OC
Compound: 3,4-dimethoxycinnamic acid
SMILES: COc1ccc(\C=C\C(O)=O)cc1OC
Compound: Pyrantel pamoate
SMILES: CN1CCCN=C1\C=C\c1cccs1.OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O
Compound: 3,4-dimethoxycinnamyl acetate
SMILES: COc1ccc(\C=C\COC(C)=O)cc1OC
Compound: 3,4-dimethoxycinnamyl alcohol
SMILES: COc1ccc(\C=C\CO)cc1OC
Compound: 3-acetylphenylboronic acid
SMILES: CC(=O)c1cccc(c1)B(O)O
Compound: 3-hydroxymandelic acid
SMILES: OC(C(O)=O)c1cccc(O)c1
Compound: 3-morpholinopropylamine
SMILES: NCCCN1CCOCC1
Compound: pyridine-3-carbaldehyde oxime
SMILES: N=1C=C(C=CC1)C=NO
Compound: 3-pyridinecarbonitrile
SMILES: N#Cc1cccnc1
Compound: methyl 4-acetoxy-3-methoxybenzoate
SMILES: CC(=O)OC=1C=CC(=CC1OC)C(=O)OC
Compound: 4-acetoxy acetophenone
SMILES: CC(=O)Oc1ccc(cc1)C(C)=O
Compound: 4-acetoxy benzaldehyde
SMILES: CC(=O)Oc1ccc(C=O)cc1
Compound: 4-acetoxy benzoic acid
SMILES: CC(=O)Oc1ccc(cc1)C(O)=O
Compound: 4-acetoxy cinnamaldehyde
SMILES: CC(=O)Oc1ccc(\C=C\C=O)cc1
Compound: 4-allyl-2,6-dimethoxyphenol
SMILES: COc1cc(CC=C)cc(OC)c1O
Compound: 4-guanidinobutyric acid
SMILES: NC(N)=NCCCC(O)=O
Compound: 4-hydroxy cinnamyl alcohol diacetate
SMILES: CC(=O)OC\C=C\c1ccc(OC(C)=O)cc1
Compound: 4-methoxy-alpha-methylbenzyl alcohol
SMILES: COc1ccc(cc1)C(C)O
Compound: 4-methoxyacetophenone
SMILES: COc1ccc(cc1)C(C)=O
Compound: 5-acetylamido-2-chloroaniline
SMILES: CC(=O)Nc1ccc(Cl)c(N)c1
Compound: 5-acetylamino-2-nitrobenzoic acid
SMILES: CC(=O)Nc1ccc(c(c1)C(O)=O)[N+]([O-])=O
Compound: pyrazolynate
SMILES: C1(S(OC=2N(N=C(C2C(C3=CC=C(C=C3Cl)Cl)=O)C)C)(=O)=O)=CC=C(C=C1)C
Compound: (5alpha)-cholestan-3beta-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 6-methoxy indan-5-ol
SMILES: COc1cc2CCCc2cc1O
Compound: acetosyringone acetate
SMILES: COc1cc(cc(OC)c1OC(C)=O)C(C)=O
Compound: acetoveratrone
SMILES: COc1ccc(cc1OC)C(C)=O
Compound: 4-acetyl-2-methoxyphenyl acetate
SMILES: COc1cc(ccc1OC(C)=O)C(C)=O
Compound: trans-coniferyl alcohol diacetate
SMILES: COc1cc(\C=C\COC(C)=O)ccc1OC(C)=O
Compound: 4-acetoxy-3-methoxy-trans-cinnamaldehyde
SMILES: COc1cc(\C=C\C=O)ccc1OC(C)=O
Compound: 4-acetoxycinnamic acid
SMILES: CC(=O)Oc1ccc(\C=C\C(O)=O)cc1
Compound: 3-(4'-acetoxyphenyl)propionic acid
SMILES: CC(=O)Oc1ccc(CCC(O)=O)cc1
Compound: O-acetylferulic acid
SMILES: COc1cc(\C=C\C(O)=O)ccc1OC(C)=O
Compound: isoeugenol acetate
SMILES: COc1cc(\C=C\C)ccc1OC(C)=O
Compound: methyl p-coumarate acetate
SMILES: COC(=O)\C=C\c1ccc(OC(C)=O)cc1
Compound: methyl 4-acetoxy-3-methoxycinnamate
SMILES: COC(=O)\C=C\c1ccc(OC(C)=O)c(OC)c1
Compound: methyl 4-[(2',3',4',6'-tetra-O-acetyl)-beta-D-glucopyranosyl]coumarate
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Compound: 4-acetoxy-3,5-dimethoxy-trans-cinnamaldehyde
SMILES: COc1cc(\C=C\C=O)cc(OC)c1OC(C)=O
Compound: 3,4-dimethoxybenzyl acetate
SMILES: COc1ccc(COC(C)=O)cc1OC
Compound: apocynol
SMILES: COc1cc(ccc1O)C(C)O
Compound: 2,2'-dihydroxy-3,3'-dimethoxy-5,5'-dipropyldiphenylmethane
SMILES: CCCc1cc(Cc2cc(CCC)cc(OC)c2O)c(O)c(OC)c1
Compound: buddlenol A
SMILES: COc1cc(\C=C\C=O)cc2C(CO)C(Oc12)c1cc(OC)c(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1
Compound: buddlenol E
SMILES: COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1ccc(O)c(OC)c1
Compound: cis-5-dodecenoic acid
SMILES: CCCCCC\C=C/CCCC(O)=O
Compound: coniferyl benzoate
SMILES: COc1cc(\C=C\COC(=O)c2ccccc2)ccc1O
Compound: coniferyl p-coumarate
SMILES: COc1cc(\C=C\COC(=O)\C=C\c2ccc(O)cc2)ccc1O
Compound: Pyrethrosin
SMILES: CC(=O)O[C@@H]1\C=C(C)\CC[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@@H]12
Compound: dihydroferulic acid
SMILES: C=1(C=C(C(=CC1)O)OC)CCC(=O)O
Compound: ethyl heptanoate
SMILES: CCCCCCC(=O)OCC
Compound: 4-(1-hydroxypropyl)-2-methoxy-6-(2-methoxy-4-propylphenoxy)phenol
SMILES: CCCc1ccc(Oc2cc(cc(OC)c2O)C(O)CC)c(OC)c1
Compound: buddlenol B
SMILES: C1(=CC(=C(C(=C1)OC)OC(C(C=2C=CC(=C(C2)OC)O)O)CO)OC)C3C(C4=C(O3)C(=CC(=C4)/C=C/CO)OC)CO
Compound: buddlenol C
SMILES: C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC(=C(C(=C4)OC)OC(C(C=5C=C(C(=CC5)O)OC)O)CO)OC
Compound: Pyridostigmine
SMILES: CN(C)C(=O)Oc1ccc[n+](C)c1
Compound: homoveratric acid
SMILES: O(C=1C=C(CC(O)=O)C=CC1OC)C
Compound: Pyridostigmine bromide
SMILES: C=1(OC(N(C)C)=O)C=[N+](C=CC1)C.[Br-]
Compound: pyrimethamine
SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Compound: pyrimethanil
SMILES: Cc1cc(C)nc(Nc2ccccc2)n1
Compound: pyrimidine 2'-deoxyriboside 5'-phosphate
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)[n+]1cccnc1
Compound: pyronin Y
SMILES: C1=CC2=C(OC=3C(C=CC(C3)=[N+](C)C)=C2)C=C1N(C)C.[Cl-]
Compound: pyrvinium
SMILES: CN(C)c1ccc2[n+](C)c(\C=C\c3cc(C)n(c3C)-c3ccccc3)ccc2c1
Compound: Pyrvinium pamoate
SMILES: N1(C2=CC=CC=C2)C(=C(/C=C/C3=[N+](C4=C(C=C(N(C)C)C=C4)C=C3)C)C=C1C)C.C1=CC=CC2=C1C=C(C(=C2CC=3C4=C(C=C(C3O)C(=O)[O-])C=CC=C4)O)C(=O)[O-].N1(C2=CC=CC=C2)C(=C(/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C)C=C1C)C
Compound: Quadrigemine A
SMILES: CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CCN(C)C1Nc1ccccc21
Compound: methyl-3,4,5-trimethoxy cinnamate
SMILES: COC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1
Compound: methyl-3,4-dimethoxycinnamate
SMILES: COC(=O)\C=C\c1ccc(OC)c(OC)c1
Compound: Quadrone
SMILES: CC1(C)C[C@]23[C@H]4CC(=O)[C@H]2COC(=O)[C@H]3CC[C@H]14
Compound: methyl-4-acetoxybenzoate
SMILES: COC(=O)c1ccc(OC(C)=O)cc1
Compound: methyl 4-methoxycinnamate
SMILES: COC(=O)\C=C\c1ccc(OC)cc1
Compound: methyl p-anisate
SMILES: COC(=O)c1ccc(OC)cc1
Compound: 4-coumaric acid methyl ester
SMILES: [H]C(=CC1=CC=C(O)C=C1)C(=O)OC
Compound: quassimarin
SMILES: [H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)[C@@](C)(CC)OC(C)=O)C(=O)O2
Compound: N-acetylhistidine
SMILES: C(=O)(C(CC=1NC=NC1)NC(=O)C)O
Compound: phenyl benzoate
SMILES: O=C(Oc1ccccc1)c1ccccc1
Compound: Quassin
SMILES: COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O
Compound: Quazepam
SMILES: Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc12
Compound: simulanol
SMILES: C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C(=C3)OC)O)OC
Compound: syringaldehyde acetate
SMILES: COc1cc(C=O)cc(OC)c1OC(C)=O
Compound: syringic acid acetate
SMILES: COc1cc(cc(OC)c1OC(C)=O)C(O)=O
Compound: syringyl alcohol
SMILES: COc1cc(CO)cc(OC)c1O
Compound: syringyl alcohol diacetate
SMILES: COc1cc(COC(C)=O)cc(OC)c1OC(C)=O
Compound: quercetagetin
SMILES: OC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C(O)=C2O
Compound: syringylresinol diacetate
SMILES: COc1cc(cc(OC)c1OC(C)=O)C1OCC2C1COC2c1cc(OC)c(OC(C)=O)c(OC)c1
Compound: trans-3-hexenedioic acid
SMILES: OC(=O)C\C=C\CC(O)=O
Compound: vanillin acetate
SMILES: COc1cc(C=O)ccc1OC(C)=O
Compound: vanillyl alcohol diacetate
SMILES: COc1cc(COC(C)=O)ccc1OC(C)=O
Compound: vanillyl beta-D-glucopyranoside
SMILES: COc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O