MonarchInit/C3PO huggingface dataset:
Compound: (3E)-octenoyl-CoA(4-)
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-(phosphinomethylidene)succinic acid
SMILES: C(/C(=C/P(O)=O)/C(O)=O)C(O)=O
Compound: (14S,15R)-EET(1-)
SMILES: C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1
Compound: (14R,15S)-EET(1-)
SMILES: C(CCC)C[C@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1
Compound: (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid
SMILES: C(=O)(/C(/N)=C/[C@H](O)[C@H](O)CO)O
Compound: (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid
SMILES: C(=O)(C(=N)C[C@H](O)[C@H](O)CO)O
Compound: tyrphostin B42
SMILES: C=1(C=CC(=CC1O)/C=C(/C(NCC=2C=CC=CC2)=O)\C#N)O
Compound: (11S,12R)-EET(1-)
SMILES: C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC([O-])=O)O1
Compound: (11R,12S)-EET(1-)
SMILES: C(CCC)C/C=C\C[C@H]1[C@@H](C/C=C\C/C=C\CCCC([O-])=O)O1
Compound: (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate
SMILES: C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)[O-])[H])C(=O)[O-]
Compound: (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate
SMILES: C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H])C(=O)[O-]
Compound: (8S,9R)-EET(1-)
SMILES: C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC([O-])=O)O1
Compound: (8R,9S)-EET(1-)
SMILES: C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC([O-])=O)O1
Compound: 1-[(9Z)-heptadecenoyl]-2-oleoyl-3-linoleoyl-sn-glycerol
SMILES: O([C@H](COC(CCCCCCC/C=C\CCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: 1,2-dioleoyl-3-[(11Z)-icosenoyl]-sn-glycerol
SMILES: O([C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate
SMILES: C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)[O-])[H])C(=O)[O-]
Compound: 5,10-dihydrophenazine-1,6-dicarboxylate
SMILES: C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)[O-])C(=O)[O-]
Compound: phenazine-1,6-dicarboxylate
SMILES: C1=CC=C(C2=C1N=C3C(=CC=CC3=N2)C(=O)[O-])C(=O)[O-]
Compound: (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate
SMILES: C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H]
Compound: 1-nonadecanoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCCC)=O
Compound: (2E,5Z)-octadienoyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\CC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 5,6-EET(1-)
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1
Compound: N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzenesulfonamide
SMILES: C1(=CC=C(C=C1)C)S(=O)(N(C)CC(=O)N2CCN(CC2)C=3N=CC=CC3)=O
Compound: N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
SMILES: C=1(C=NC=CC1)C2CCCCN2S(=O)(=O)C3=CC=C(C=C3)NC(=O)C
Compound: ethyl 4-{N-[(4-chlorophenyl)sulfonyl]-N-methylglycyl}piperazine-1-carboxylate
SMILES: C1(=CC=C(C=C1)Cl)S(=O)(N(C)CC(=O)N2CCN(CC2)C(=O)OCC)=O
Compound: N-(4-{[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
SMILES: C1(=CC=C(C=C1)NC(=O)C)S(=O)(N2C(CCCC2)C3=NC=4C=CC=CC4S3)=O
Compound: cloransulam
SMILES: C1(C(O)=O)=CC=CC(=C1NS(C=2N=C3C=C(F)N=C(OCC)N3N2)(=O)=O)Cl
Compound: topramezone
SMILES: CC1=C(C=CC(=C1C=2CCON2)S(C)(=O)=O)C(C=3C=NN(C)C3O)=O
Compound: (10aS)-10,10a-dihydrophenazine-1-carboxylate
SMILES: C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)[O-])[H]
Compound: (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate
SMILES: C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)[O-]
Compound: 5,10-dihydrophenazine
SMILES: C1=CC=CC2=C1NC=3C=CC=CC3N2
Compound: S-butyryl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCC
Compound: S-hexanoyl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCC
Compound: S-octanoyl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC
Compound: S-decanoyl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCC
Compound: S-dodecanoyl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCC
Compound: 17-HETE(1-)
SMILES: C(CCC)(C/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O
Compound: S-tetradecanoyl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC
Compound: S-hexadecanoyl-4'-phosphopantetheine(2-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC
Compound: 16-HETE(1-)
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCC)O)[O-]
Compound: S-choloyl-4'-phosphopantetheine(2-)
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)=O)C)[H])C)O)[H])C
Compound: S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-)
SMILES: C(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C
Compound: 12-hydroxyjasmonate
SMILES: C(=O)([O-])C[C@@H]1[C@H](C(CC1)=O)C/C=C\CCO
Compound: 19-HETrE(1-)
SMILES: C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O
Compound: 21-HDoHE(1-)
SMILES: C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O
Compound: 20-HETrE(1-)
SMILES: C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCCCO
Compound: tauroursodeoxycholate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)[H])C
Compound: 18-hydroxylinoleate
SMILES: C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)[O-]
Compound: glycoursodeoxycholate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)[H])C
Compound: 13-hydroxytetradecanoate
SMILES: C(CCCCCCC(C)O)CCCCC([O-])=O
Compound: perindoprilat
SMILES: CCC[C@@H](C(=O)O)N[C@@H](C)C(N1[C@]2(CCCC[C@]2(C[C@H]1C(O)=O)[H])[H])=O
Compound: N-dodecanoyltaurine(1-)
SMILES: C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCC
Compound: N-tetradecanoyltaurine(1-)
SMILES: C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC
Compound: N-hexadecanoyltaurine(1-)
SMILES: C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCC
Compound: N-stearoyltaurine(1-)
SMILES: C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCC
Compound: N-icosanoyltaurine(1-)
SMILES: C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCC
Compound: N-tetracosanoyltaurine(1-)
SMILES: C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC
Compound: desmethylranitidine
SMILES: [O-][N+](=O)C=C(NCCSCC=1OC(CNC)=CC1)NC
Compound: (S)-demethyl-4-deoxygadusol
SMILES: C1(C[C@@](CC(=C1O)O)(CO)O)=O
Compound: thifensulfuron
SMILES: S1C=CC(=C1C(O)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O
Compound: flufenpyr
SMILES: C(=O)(O)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl
Compound: flufenpyr-ethyl
SMILES: C(=O)(OCC)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl
Compound: N-pentacosanoylsphingosine-1-phosphocholine
SMILES: C(CCCCCCCCCCCCCCCCCCCCCCCC)(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(OCC[N+](C)(C)C)(=O)[O-])=O
Compound: N-arachidonoyltaurine(1-)
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O
Compound: N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-)
SMILES: C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCS([O-])(=O)=O
Compound: N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-)
SMILES: C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O)OO
Compound: (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate
SMILES: C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO
Compound: 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-)
SMILES: C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)[O-]
Compound: (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate
SMILES: C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO
Compound: S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)O)C(=O)O
Compound: (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate
SMILES: C(CCC([O-])=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO
Compound: (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate
SMILES: C(CCC([O-])=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO
Compound: (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate
SMILES: N1C(C2=C(N=C1N)N3[C@](N2)([C@]4([C@H]([C@H]3O[C@@H]4COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O)O)[H])=O
Compound: eoxin A4(1-)
SMILES: C(\C\C=C/C=C/C=C/[C@H]1[C@H](CCCCC)O1)=C\CCCC([O-])=O
Compound: N-arachidonoyl-L-alaninate
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O
Compound: N-arachidonoyl-gamma-aminobutyrate
SMILES: C(C([O-])=O)CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate
SMILES: C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC([O-])=O
Compound: N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate
SMILES: C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C([O-])=O)C
Compound: N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate
SMILES: C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC([O-])=O
Compound: N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycinate
SMILES: C(CCC)C[C@@H](\C=C\C=C/C/C=C\C/C=C\CCCC(NCC([O-])=O)=O)OO
Compound: N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate
SMILES: C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O)OO
Compound: N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate
SMILES: C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCCC([O-])=O)=O)OO
Compound: resolvin D1(1-)
SMILES: C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O
Compound: 8-oxoresolvin D1(1-)
SMILES: C(\CCC([O-])=O)=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@H](C/C=C\CC)O)=O)O
Compound: 17-oxoresolvin D1(1-)
SMILES: C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O
Compound: entinostat
SMILES: C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N
Compound: 18(S)-HEPE(1-)
SMILES: C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O
Compound: SU11652
SMILES: N1C(=C(C(=C1C)C(=O)NCCN(CC)CC)C)/C=C/2\C(NC3=C2C=C(C=C3)Cl)=O
Compound: BMS-493
SMILES: C1=CC(=CC=C1)C#CC=2C3=C(C(CC2)(C)C)C=CC(/C=C/C4=CC=C(C(=O)O)C=C4)=C3
Compound: 15(S)-HEPE(1-)
SMILES: C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O
Compound: sodium glycerol 2-phosphate
SMILES: OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+]
Compound: (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate
SMILES: [C@H](CCCC([O-])=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO
Compound: sodium glycerol 2-phosphate tetrahydrate
SMILES: OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+].O.O.O.O
Compound: sodium glycolate
SMILES: [Na+].C(=O)([O-])CO
Compound: sodium metavanadate hydrate
SMILES: [V](=O)(=O)[O-].[Na+].O
Compound: sodium methoxyacetate
SMILES: C(=O)([O-])COC.[Na+]
Compound: methoxyacetate
SMILES: C(=O)([O-])COC
Compound: methoxyacetic acid
SMILES: C(=O)(O)COC
Compound: sodium molybdate tetrahydrate
SMILES: O=[Mo](=O)([O-])[O-].[Na+].[Na+].O.O.O.O
Compound: sodium octanoate
SMILES: [Na+].C(CCCCCC)C(=O)[O-]
Compound: sodium orotate
SMILES: [Na+].C1(=CC(NC(N1)=O)=O)C(=O)[O-]
Compound: buspirone(1+)
SMILES: C=1N=C(N=CC1)N2CC[NH+](CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O
Compound: sodium perchlorate
SMILES: [Na+].O=Cl([O-])(=O)=O
Compound: sodium propionate
SMILES: [Na+].C(=O)([O-])CC
Compound: trisodium phosphate decahydrate
SMILES: O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P(=O)([O-])[O-]
Compound: sodium silicate nonahydrate
SMILES: O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O
Compound: sodium octadecanoate
SMILES: [Na+].C(CCCCCCCCCC)CCCCCCC(=O)[O-]
Compound: sodium syringate
SMILES: [Na+].C=1C(=CC(=C(O)C1OC)OC)C([O-])=O
Compound: syringate
SMILES: C=1C(=CC(=C(O)C1OC)OC)C([O-])=O
Compound: sodium thiosulfate
SMILES: [Na+].S(=O)([O-])([S-])=O.[Na+]
Compound: UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-)
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]
Compound: UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate(4-)
SMILES: C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]
Compound: 2-hydroxyisobutanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)(C)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: indolmycenic acid
SMILES: C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)O)C
Compound: S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C(O)=O)C)C(=O)NCC(=O)O)C(=O)O
Compound: 2-glyceryl 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoate
SMILES: C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1
Compound: 2-glyceryl 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate
SMILES: C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1
Compound: S-(2-methyl-1-oxobut-3-en-2-yl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)O)C(=O)O
Compound: 2,4-didehydro-3-deoxy-L-rhamnonic acid
SMILES: OC(C(CC([C@H](C)O)=O)=O)=O
Compound: hepoxilin A3(1-)
SMILES: C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\C(C/C=C\CCCC(=O)[O-])O
Compound: (3R)-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILES: C1([C@@](C(=C(C(=C1C)O)C(=O)O)C)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)=O
Compound: (8S)-hepoxilin A3(1-)
SMILES: C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\[C@H](C/C=C\CCCC(=O)[O-])O
Compound: 3,5-dimethylorsellinic acid
SMILES: C=1(C(=C(C(=C(C1C)O)C(=O)O)C)C)O
Compound: cytosylglucuronic acid
SMILES: O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O
Compound: 1-(beta-D-xylopyranosyl)cytosine
SMILES: O1C[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O
Compound: (R)-demethyl-4-deoxygadusol
SMILES: C1(C[C@](CC(=C1O)O)(CO)O)=O
Compound: dehydroascorbic acid dimer
SMILES: C123C(OC4(C5(O1)C(C(CO5)O)OC4=O)O)(C(OC2C(CO3)O)=O)O
Compound: (R)-demethyl-4-deoxygadusol(1-)
SMILES: OC[C@@]1(O)CC([O-])=C(O)C(=O)C1
Compound: methane clathrate
SMILES: C([H])([H])([H])[H].C([H])([H])([H])[H].C([H])([H])([H])[H].C([H])([H])([H])[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]
Compound: bacteriohopanetetrol glucosamine
SMILES: [C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5N)O)O)CO)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]
Compound: bacteriohopanetetrol cyclitol ether
SMILES: [C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5[C@]([C@H]([C@@H]([C@H]5N)O)O)(CO)O)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]
Compound: 3-O-hydroxyphthioceranoyl-2-O-stearoyl-2'-O-sulfo-alpha,alpha-trehalose
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C(O)CCCCCCCCCCCCCCC)C)C)C)C)C)C)C)C)=O)OC(CCCCCCCCCCCCCCCCC)=O
Compound: prostaglandin D3(1-)
SMILES: [C@@H]1([C@H](CC([C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)O)C/C=C\CCCC([O-])=O
Compound: wilforine
SMILES: [C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C=5C=CC=CC5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O
Compound: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc(1-)
SMILES: O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C([O-])=O)O)O)O)CO
Compound: triptofordin C 2
SMILES: [C@]123[C@]([C@H]([C@H]([C@]([C@H]1OC(C)=O)(C(O2)(C)C)[H])OC(C=4C=CC=CC4)=O)OC(C5=CC=CC=C5)=O)([C@H]([C@H](C[C@]3(O)C)O)OC(=O)C)C
Compound: 1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one
SMILES: C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)CO)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)CO)=O
Compound: 1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione
SMILES: N1(C(NC(C(C1C2N3C(N(C3=C2)[C@@H]4O[C@@H]([C@H](C4)O)CO)=O)(C)N)=O)=O)[C@H]5C[C@@H]([C@H](O5)CO)O
Compound: 6'-amino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione
SMILES: CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)CO)[C@@H]4O[C@@H]([C@H](C4)O)CO
Compound: 5',6'-diamino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O)C(N=C(C3N)N)=O)COP(O)(=O)O)O
Compound: 1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one
SMILES: C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O
Compound: 1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione
SMILES: C1(C(C(NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)=O)(N)C)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O
Compound: 6'-amino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione
SMILES: CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)COP(O)(=O)O)[C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O
Compound: 2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine 5'-monophosphate
SMILES: C1(C(C(=NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)N)O)O
Compound: Cyclopentene, 3-methyl-1-(trimethylsilyloxy)-
SMILES: CC1CCC(=C1)O[Si](C)(C)C
Compound: dpC-dpC
SMILES: O(C[C@H]1O[C@H](C[C@@H]1O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H](C3)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O
Compound: 4-(Trimethylsilyl)morpholine
SMILES: C[Si](C)(C)N1CCOCC1
Compound: 2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine
SMILES: C1(C(C(=NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)N)O)O
Compound: 2,3-dideoxy-beta-D-ribose 5-phosphate
SMILES: [C@H]1(CC[C@@H](O1)O)COP(O)(=O)O
Compound: 5,6-dihydrothymidine
SMILES: [C@@H]1(N2C(NC(=O)C(C2)C)=O)O[C@H](CO)[C@H](C1)O
Compound: 5,6-dihydrothymidine 5'-monophosphate
SMILES: C1C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O
Compound: all-trans-7,8-dihydroretinol
SMILES: C1(C)(C)C(CC\C(=C\C=C\C(=C\CO)\C)\C)=C(C)CCC1
Compound: beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-)
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: 2-hydroxy-3-methyl-2-butenoic acid
SMILES: OC(C(O)=O)=C(C)C
Compound: quinclorac(1-)
SMILES: C1(=CC=C2C(=C1C([O-])=O)N=CC(=C2)Cl)Cl
Compound: quinclorac-dimethylammonium
SMILES: C1(=CC=C2C(=C1C(O)=O)N=CC(=C2)Cl)Cl.CNC
Compound: diethylammonium
SMILES: CC[NH2+]CC
Compound: 3,3-dimethylhexane
SMILES: C(CC)(CCC)(C)C
Compound: (3S)-hydroxyadipyl-CoA(5-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCC([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 2-chloro-1-(4-isopropylphenyl)-3-methyl-1-butanone
SMILES: C(C(C(C)C)Cl)(=O)C=1C=CC(=CC1)C(C)C
Compound: 2,3,4-trihydroxytetrahydrofuran
SMILES: C1C(C(C(O1)O)O)O
Compound: celacinnine
SMILES: C1C(NCCCN(CCCCN[C@@H]1C=2C=CC=CC2)C(/C=C/C=3C=CC=CC3)=O)=O
Compound: N-ethyldiethanolamine
SMILES: CCN(CCO)CCO
Compound: methionine sulfone
SMILES: S(CCC(N)C(O)=O)(C)(=O)=O
Compound: 5,6-dihydroxy-2'-deoxyuridine
SMILES: C1(=C(O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O)O
Compound: 5,6-dihydroxy-2'-deoxyuridine 5'-monophosphate
SMILES: C1(=C(O)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O)O
Compound: 2'-deoxy-5-(4,5-dihydroxypentyl)uridine
SMILES: C1=C(CCCC(CO)O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O
Compound: methyl 4,6-di-O-acetyl-beta-D-galactoside
SMILES: O=C(C)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](OC)O1)O)O)OC(C)=O
Compound: 2'-deoxy-5-(4,5-dihydroxypentyl)uridine 5'-monophosphate
SMILES: O(P(O)(=O)O)C[C@H]1O[C@@H](N2C=C(CCCC(CO)O)C(NC2=O)=O)C[C@@H]1O
Compound: glycine-d5
SMILES: C(C(N([2H])[2H])([2H])[2H])(=O)O[2H]
Compound: 5-(4,5-dihydroxypentyl)uracil
SMILES: C1=C(CCCC(CO)O)C(NC(N1)=O)=O
Compound: 5,6-dihydroxyuracil
SMILES: N1C(=C(C(=O)NC1=O)O)O
Compound: 3',4'-Anhydrovinblastine
SMILES: CCC1=C[C@H]2C[N@@](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Compound: 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-)
SMILES: C(CCCC)[C@@H]([C@@H](\C=C\[C@H](C/C=C\C/C=C\CCCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])O
Compound: 11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-)
SMILES: C(CCCC)[C@H]1[C@H](\C=C\[C@H](C/C=C\C/C=C\CCCC([O-])=O)O)O1
Compound: (2R)-CDP-glycerol
SMILES: C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)O)(=O)O
Compound: 6-carboxyfluorescein succinimidyl ester
SMILES: C12=CC(=CC=C2C3(C=4C=CC(=CC4O1)O)C=5C=C(C=CC5C(O3)=O)C(ON6C(CCC6=O)=O)=O)O
Compound: 5-O-phosphono-2-deoxyribosyl-(3->5)-2,3-dideoxyribose
SMILES: O(C[C@H]1O[C@@H](CC1)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O
Compound: 5-O-phosphono-2-deoxyribosyl-(3->5)-2-deoxyribose
SMILES: O(C[C@H]1O[C@@H](C[C@@H]1O)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O
Compound: N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-)
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-)
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate
SMILES: [C@H](CCCC([O-])=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)OO
Compound: 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate
SMILES: [C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@@H](CC)O)O1
Compound: L-homocysteic acid
SMILES: OC([C@H](CCS(O)(=O)=O)N)=O
Compound: D-homocysteic acid
SMILES: OC([C@@H](CCS(O)(=O)=O)N)=O
Compound: (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid
SMILES: C(/C=C\C/C=C\CC)[C@H]1[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)O1
Compound: marbofloxacin
SMILES: C12=C3N(C=C(C(O)=O)C1=O)NCOC3=C(N4CCN(CC4)C)C(F)=C2
Compound: 2,6,7-trimethyldecane
SMILES: C(C(CCC)C)(CCCC(C)C)C
Compound: ethylenediaminetriacetic acid
SMILES: O=C(O)CN(CC(=O)O)CCNCC(=O)O
Compound: 1-phenylpropan-2-amine
SMILES: C=1(C=CC=CC1)CC(C)N
Compound: 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine
SMILES: C(C1=CC2=C(C=C1)OCO2)C(NCC)C
Compound: iron(III) nitrilotriacetate
SMILES: C1C(O[Fe]2OC(CN1CC(O2)=O)=O)=O
Compound: PHA-533533
SMILES: C([C@@H](C)C1=CC=C(C=C1)N2C(CCC2)=O)(NC3=NNC(=C3)C4CC4)=O
Compound: ethylenediaminediacetic acid
SMILES: N(CC(O)=O)CCNCC(O)=O
Compound: alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-O-pNp
SMILES: [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)CO)O)O1)NS(O)(=O)=O)O)CO
Compound: alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-O-pNp
SMILES: [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O
Compound: alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(3S,6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-O-pNp
SMILES: [C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3OS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O
Compound: (E)-3-(indol-3-yl)acrylic acid
SMILES: C1(=CNC2=C1C=CC=C2)\C=C\C(=O)O
Compound: (2R,3S)-glycosmisic acid
SMILES: C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O
Compound: all-trans-3,4-didehydroretinol
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C=CC1
Compound: (-)-DCA-CL
SMILES: C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O
Compound: (-)-DCA-CC
SMILES: C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C(=O)O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O
Compound: (+)-DCA-CC
SMILES: C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O
Compound: (+)-DCA-CL
SMILES: C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O
Compound: cytosylglucuronate
SMILES: O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O
Compound: 12,18-didecarboxysirohaem
SMILES: C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC(O)=O)C)[Fe-2]537)C(=C6C)CCC(=O)O)[C@H]([C@@]4(CC(=O)O)C)CCC(O)=O)[C@H]([C@@]2(CC(O)=O)C)CCC(O)=O
Compound: N-arachidonoylserotonin
SMILES: N1C=C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2
Compound: N-arachidonoyl-2-oxoserotonin
SMILES: N1C(C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2)=O
Compound: (2S,3R)-glycosmisic acid
SMILES: C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O
Compound: (2E,5E)-tetradecadienoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C/CCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: all-trans-4-hydroxyretinol
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C(CC1)O
Compound: all-trans-3,4-didehydroretinoate(1-)
SMILES: C1(C)(C)CC=CC(=C1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C
Compound: (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid
SMILES: C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)O)[H])C(=O)O
Compound: (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid
SMILES: C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H])C(=O)O
Compound: (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid
SMILES: C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)O)[H])C(=O)O
Compound: 5,10-dihydrophenazine-1,6-dicarboxylic acid
SMILES: C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)O)C(=O)O
Compound: (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid
SMILES: C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H]
Compound: (10aS)-10,10a-dihydrophenazine-1-carboxylic acid
SMILES: C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)O)[H]
Compound: triptonide
SMILES: [C@]123[C@]4(CCC5=C([C@@]4(C[C@H]6[C@]3(C([C@@]7([C@H]([C@@H]1O2)O7)C(C)C)=O)O6)[H])COC5=O)C
Compound: dacomitinib
SMILES: ClC=1C=C(NC2=NC=NC=3C2=CC(NC(=O)\C=C\CN4CCCCC4)=C(OC)C3)C=CC1F
Compound: (3E)-octenoyl-CoA
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: cyprosulfamide
SMILES: C1(=CC=CC=C1OC)C(NS(C2=CC=C(C=C2)C(=O)NC3CC3)(=O)=O)=O
Compound: (2E,5Z)-octadienoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\CC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: tembotrione
SMILES: C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC(F)(F)F)Cl)=O
Compound: (14S,15R)-EET
SMILES: C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1
Compound: (14R,15S)-EET
SMILES: CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: (11S,12R)-EET
SMILES: C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC(O)=O)O1
Compound: (11R,12S)-EET
SMILES: C(CCC)C/C=C\C[C@H]1[C@@H](C/C=C\C/C=C\CCCC(O)=O)O1
Compound: 1-O-[(9S,10R)-epoxystearoyl]-sn-glycero-3-phosphocholine
SMILES: O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@H]1[C@@H](CCCCCCCC)O1)=O
Compound: N,N,2,2-tetramethyl-3-hexyn-1-amine
SMILES: CCC#CC(CN(C)C)(C)C
Compound: 1-O-[(9R,10S)-epoxystearoyl]-sn-glycero-3-phosphocholine
SMILES: O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@@H]1[C@H](CCCCCCCC)O1)=O
Compound: 4-methyltridecane
SMILES: CCCCCCCCCC(C)CCC
Compound: octamethyltetrasiloxane-1,7-diol
SMILES: [Si](O)(O[Si](O[Si](O[Si](O)(C)C)(C)C)(C)C)(C)C
Compound: 2,6,11-trimethyldodecane
SMILES: CC(C)CCCCC(C)CCCC(C)C
Compound: dioctylamine
SMILES: CCCCCCCCNCCCCCCCC
Compound: 1-O-(8-hydroxyoleoyl)-sn-glycero-3-phosphocholine
SMILES: O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC(/C=C\CCCCCCCC)O)=O
Compound: 1-O-(11-hydroxyoleoyl)-sn-glycero-3-phosphocholine
SMILES: O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC/C=C\C(CCCCCCC)O)=O
Compound: 2,6-dimethylheptadecane
SMILES: CCCCCCCCCCCC(C)CCCC(C)C
Compound: 3-[(2-aminoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: C1(C(N2C1CC(C2C(O)=O)SCCN)=O)CC
Compound: 3-[(2-aminoethyl)sulfanyl]-6-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: C1(C(N2C1CC(C2C(O)=O)SCCN)=O)C
Compound: dipropyl sulfite
SMILES: CCCOS(=O)OCCC
Compound: 4-propoxy-2-butanone
SMILES: CCCOCCC(C)=O
Compound: 2-methylicosane
SMILES: CCCCCCCCCCCCCCCCCCC(C)C
Compound: phenylephrine(1+)
SMILES: C=1C(=CC=CC1[C@H](C[NH2+]C)O)O
Compound: hexadecamethylheptasiloxane
SMILES: [Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)(C)C
Compound: pseudoephedrine(1+)
SMILES: C=1C=C(C=CC1)[C@@H]([C@@H]([NH2+]C)C)O
Compound: methamphetamine(1+)
SMILES: C=1(C[C@@H]([NH2+]C)C)C=CC=CC1
Compound: 2,5-dichlorobenzoic acid
SMILES: C(=O)(C1=C(C=CC(=C1)Cl)Cl)O
Compound: methyl 2,5-dichlorobenzoate
SMILES: C(=O)(C1=C(C=CC(=C1)Cl)Cl)OC
Compound: cyantraniliprole
SMILES: N=1N(C(=CC1Br)C(=O)NC2=C(C=C(C=C2C)C#N)C(=O)NC)C=3N=CC=CC3Cl
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-)
SMILES: C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS([O-])(=O)=O)O
Compound: (8S,9R)-EET
SMILES: C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC(O)=O)O1
Compound: (8R,9S)-EET
SMILES: C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC(O)=O)O1
Compound: 3-[(2-aminoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: C1C(N2C1CC(C2C(O)=O)SCCN)=O
Compound: (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid
SMILES: C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)O
Compound: S-butyryl-4'-phosphopantetheine
SMILES: C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCC
Compound: S-hexanoyl-4'-phosphopantetheine
SMILES: C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCC
Compound: S-octanoyl-4'-phosphopantetheine
SMILES: C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCC
Compound: S-decanoyl-4'-phosphopantetheine
SMILES: C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCC
Compound: demethylzeylasteral
SMILES: O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(O)=C(O)C5)C([H])=O)C)C)C
Compound: triptohypol A
SMILES: O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)CO)C)C)C
Compound: S-dodecanoyl-4'-phosphopantetheine
SMILES: C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCC
Compound: EDTA monocalcium salt
SMILES: O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Ca+2]
Compound: EDTA monomagnesium salt
SMILES: O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]
Compound: S-tetradecanoyl-4'-phosphopantetheine
SMILES: C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC
Compound: S-hexadecanoyl-4'-phosphopantetheine
SMILES: C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC
Compound: S-choloyl-4'-phosphopantetheine
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)=O)C)[H])C)O)[H])C
Compound: S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine
SMILES: C(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C
Compound: 19-HETrE
SMILES: C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O
Compound: 20-HETrE
SMILES: C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCCCO
Compound: 21-HDoHE
SMILES: C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O
Compound: 6-hydroxy-5alpha-cholestanol
SMILES: [C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](CC(CC4)O)(C(C3)O)[H])C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C
Compound: 3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid
SMILES: C1=C(CC(C(C1O)O)O)C(=O)O
Compound: 1-naphthyl tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC1=CC=CC2=CC=CC=C21
Compound: citral dimethyl acetal
SMILES: O(C(C=C(CCC=C(C)C)C)OC)C
Compound: thiazole-5-carboxamide
SMILES: S1C=NC=C1C(N)=O
Compound: triptolidenol
SMILES: CC(O)(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5([H])C[C@@H]7O[C@]47[C@@H]2O
Compound: wilforgine
SMILES: [C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O
Compound: celabenzine
SMILES: C1([C@@H]2CC(NCCCN(CCCCN2)C(C3=CC=CC=C3)=O)=O)=CC=CC=C1
Compound: triptriolide
SMILES: O1[C@@]23[C@]4(O[C@H]4C[C@@]5([C@@]2(CCC6=C5COC6=O)C)[H])[C@H](O)[C@@]([C@H](O)[C@H]13)(C(C)C)O
Compound: triptoditerpenic acid B
SMILES: O(C=1C2=C(C3(C(CC2)C(=C(CC3)C(O)=O)C)C)C=CC1C(C)C)C
Compound: triptohypol B
SMILES: O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)C)C)C)C
Compound: triptohypol D
SMILES: O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])CC
Compound: triptohypol C
SMILES: OC=1C=C2[C@]3(C([C@@]4([C@]([C@]5([C@@](CC4)(CC[C@](C5)(C(=O)O)C)C)[H])(CC3)C)C)=CCC2=C(C1O)C)C
Compound: hypodiol
SMILES: O[C@H]1[C@]2([C@]([C@]3(C(=C4[C@@](CC3)(CCC(C4)(C)C)C)C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H]
Compound: triptohypol E
SMILES: O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C
Compound: triptohypol F
SMILES: O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CCC(C4)(C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C
Compound: celastolide
SMILES: [C@]12([C@]([C@]3([C@@](CC1)(CC[C@](C3)(C(=O)O)C)C)[H])(CC[C@@]4([C@@]2(CC[C@]56[C@]4(CCO[C@]5(OC([C@@H]6C)=O)[H])[H])[H])C)C)C
Compound: canophyllal
SMILES: [C@]12([C@]([C@]3([C@@](CC1)(CCC(C3)(C)C)C(=O)[H])[H])(CC[C@@]4([C@@]2(CC[C@]5([C@]4(CCC([C@@H]5C)=O)[H])C)[H])C)C)C
Compound: neotriptophenolide
SMILES: O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4O)C(C)C)C)[H]
Compound: triptonolide
SMILES: O1CC=2[C@@]3([C@@](CCC2C1=O)(C=4C(C(C3)=O)=C(O)C(=CC4)C(C)C)C)[H]
Compound: triptonoterpene
SMILES: O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(O)C(=CC3)C(C)C)C)[H])(C)C
Compound: triptobenzene A
SMILES: O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(O)=C(C=C3)C(C)C)C)[H])(CO)C
Compound: triptobenzene D
SMILES: [C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C=C(C=C3)C(C)C)C)[H]
Compound: triptobenzene H
SMILES: [C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C(=C(C=C3O)C(C)C)OC)C)[H]
Compound: triptoquinone A
SMILES: O=C1C=2[C@@]3([C@@](CCC2C(=O)C(=C1)C(C)C)(C(=C(CC3)C(O)=O)C)[H])C
Compound: triptoquinone B
SMILES: O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(CO)C
Compound: triptoquinone H
SMILES: O=C1C([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(C)C
Compound: tetraniliprole
SMILES: N=1N(C(=CC1CN2N=C(N=N2)C(F)(F)F)C(=O)NC3=C(C=C(C=C3C)C#N)C(=O)NC)C=4N=CC=CC4Cl
Compound: 2,3,4,5-tetrachlorophenol
SMILES: C1(O)=C(C(=C(C(=C1)Cl)Cl)Cl)Cl
Compound: 1alpha-hydroxytestosterone
SMILES: C1C2=CC(C[C@@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O
Compound: 2,3,4,6-tetrachlorophenol
SMILES: C1(O)=C(C(=C(C=C1Cl)Cl)Cl)Cl
Compound: citrate(4-)
SMILES: C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])[O-]
Compound: 3-amino-4-iodopyridine
SMILES: C=1C=NC=C(C1I)N
Compound: ethyl 3,4-dihydroxybenzoate
SMILES: C(=O)(C1=CC(=C(C=C1)O)O)OCC
Compound: methyl 3,4-dihydroxybenzoate
SMILES: C(=O)(C1=CC(=C(C=C1)O)O)OC
Compound: tetraphen-1-ol
SMILES: C1=C2C(=CC3=C1C=CC=C3)C4=C(C=C2)C=CC=C4O
Compound: triptotriterpenic acid A
SMILES: C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C
Compound: triptocallic acid D
SMILES: C1[C@@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C
Compound: triptocallic acid C
SMILES: C1[C@H](O)C([C@@]23[C@](C1)([H])[C@]4([C@](C[C@H]3O2)([C@@]5([C@@](CC4)([C@]6([C@@](CC[C@](C6)(C(O)=O)C)(C)CC5)[H])C)C)[H])C)(C)C
Compound: mesembryanthemoidigenic acid
SMILES: [C@@]12(C([C@@]3(C[C@@](CO)(C)CC[C@@]3(CC1)C(=O)O)[H])=CC[C@@]4([C@]5(CC[C@@H](C([C@@]5(CC[C@@]24C)[H])(C)C)O)C)[H])C
Compound: 29-hydroxyfriedelan-3-one
SMILES: [C@@]12(CC[C@]3([C@](CCC([C@@H]3C)=O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@](C)(CO)CC5)[H])C)C)C)C)C)[H]
Compound: wilforic acid C
SMILES: [C@@]12(CC[C@]3([C@](C[C@H](C([C@@H]3C)=O)O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)C)[H]
Compound: wilforic acid
SMILES: [C@@]12(CCC3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)[H]
Compound: benzo[c]phenanthren-1-ol
SMILES: C12=C3C(=CC=C1C=CC4=C2C(=CC=C4)O)C=CC=C3
Compound: wilforol A
SMILES: C12=CC(C3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)=O
Compound: wilforol B
SMILES: [C@]12(C=CC3=C(C=C(C(=C3C)O)O)C1=CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C
Compound: cangoronin
SMILES: O=C[C@@]12[C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@@]5(C[C@@](CC[C@@]5(CC4)C)(C(O)=O)C)[H])C)C)(CC1)[H])C)(CC(=O)C(O)=C2C)[H]
Compound: 2-O-deacetyleuonine
SMILES: [C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CC[C@@H](C(O3)=O)C)N=CC=C5)=O)(C)O4)C)[H])O)COC(=O)C)OC(=O)C)OC(C)=O
Compound: tripfordine C
SMILES: [C@@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](COC(C5=C(C1C)C=CN=C5)=O)(C)O4)C)[H])=O)C
Compound: wilfordinine A
SMILES: [C@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)C
Compound: wilfordinine B
SMILES: [C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)(C)O
Compound: wilfordinine C
SMILES: [C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(C=5C=CC=CC5)=O)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C([C@H]1C)C=CN=C6)=O)(C)O4)C)[H])=O)(C)O
Compound: wilformine
SMILES: [C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@]([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(=O)C5=C(N=CC=C5)CC[C@@H](C(O3)=O)C)(C)O4)(C)O)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O
Compound: wilfornine A
SMILES: [C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CCC(C(O3)=O)(OC(C=6C=CC=CC6)=O)C)N=CC=C5)=O)(C)O4)C)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O
Compound: hyponine D
SMILES: C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=6C=NC=CC6)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C
Compound: hyponine E
SMILES: C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5OC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C=6C=CC=NC6)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C
Compound: hyponine F
SMILES: C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C5=CC=CO5)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C
Compound: chrysen-1-ol
SMILES: C=1C=CC=C2C3=CC=C4C(=CC=CC4=C3C=CC21)O
Compound: neoeuonymine
SMILES: C(=O)(C)OC[C@@]12[C@@H]([C@H](OC(C)=O)[C@@]3([C@@H](O)[C@@]42[C@@](O)([C@]([C@H](OC(C)=O)[C@@H]1OC(=O)C)(OC([C@H]([C@@H](C5=C(C=CC=N5)C(OC[C@]3(C)O4)=O)C)C)=O)[H])C)[H])OC(=O)C
Compound: forrestine
SMILES: C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C
Compound: hypoglaunine C
SMILES: C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)(O)C
Compound: cangorinine E-1
SMILES: C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)C
Compound: regelidine
SMILES: [C@]123[C@]([C@@H](C[C@]([C@H]1OC(C=4C=NC=CC4)=O)(C(O2)(C)C)[H])OC(C5=CC=CC=C5)=O)([C@H](CC[C@@]3(O)C)OC(C6=CC=CC=C6)=O)C
Compound: 3-epi-fagomine
SMILES: [C@H]1([C@H]([C@H](CCN1)O)O)CO
Compound: marmesinin
SMILES: O1[C@@H](CC2=C1C=C3OC(=O)C=CC3=C2)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(C)C
Compound: angelitriol
SMILES: C=1C(OC2=C(C1)C=C([C@@H](O)[C@H](O)C(O)(C)C)C(=C2)OC)=O
Compound: Ala-Lys
SMILES: O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](N)C
Compound: chrysen-2-ol
SMILES: C=1C=CC=C2C3=CC=C4C=C(C=CC4=C3C=CC21)O
Compound: chrysen-3-ol
SMILES: C=1C=CC=C2C3=CC=C4C=CC(=CC4=C3C=CC21)O
Compound: chrysen-4-ol
SMILES: C=1C=CC=C2C3=CC=C4C=CC=C(C4=C3C=CC21)O
Compound: chrysen-6-ol
SMILES: C=1C=CC=C2C3=CC=C4C=CC=CC4=C3C=C(C21)O
Compound: 4'-oxolividamine
SMILES: O[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H](C(C[C@H]2N)=O)CO)N)N
Compound: novclobiocin 109
SMILES: C12=C(C(=C(C(O1)=O)NC(C=3C=C(C(=CC3)O)CC=C(C)C)=O)O)C=CC(=C2Cl)O[C@H]4[C@@H]([C@@H]([C@@H](OC)C(O4)(C)C)OC(=O)C=5NC=CC5)O
Compound: chondrochloren A
SMILES: [C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N/C=C\C=1C=C(C(=CC1)O)Cl)=O)OC
Compound: 2-amino-6-(aminomethyl)-5-methylidene-4-oxo-1,4,5,6,7,8-hexahydropteridin-5-ium
SMILES: C1(C2=C(N=C(N1)N)NCC([N+]2=C)CN)=O
Compound: 2-amino-6-(1-hydroxyethyl)-7-methyl-7,8-dihydropteridin-4-one
SMILES: C12=C(N=C(C(N1)C)C(O)C)C(NC(=N2)N)=O
Compound: chondrochloren B
SMILES: [C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N/C=C\C=1C=C(C(=CC1)O)Cl)=O)OCC
Compound: benzo[c]phenanthren-2-ol
SMILES: C12=C3C(=CC=C1C=CC4=C2C=C(C=C4)O)C=CC=C3
Compound: benzo[c]phenanthren-3-ol
SMILES: C12=C3C(=CC=C1C=CC4=C2C=CC(=C4)O)C=CC=C3
Compound: perfluorobutanesulfonic acid
SMILES: C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(F)(F)F)(F)F
Compound: perfluorohexanesulfonic acid
SMILES: C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Compound: 1,1'-dihydroxy-3,4-didehydrolycopene
SMILES: CC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)/C)(O)C
Compound: 3,1'-dihydroxy-gamma-carotene
SMILES: C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)C(C[C@@H](CC1C)O)(C)C
Compound: parasiloxanthin
SMILES: [C@@H]1(CC(C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\CCC=2C(C)(C[C@@H](CC2C)O)C)/C)/C)\C)\C)=C(C1)C)(C)C)O
Compound: beta-D-galactosyl-(1<->1')-N-(docosanoyl)hexadecasphingosine
SMILES: [C@H]([C@@H](/C=C/CCCCCCCCCCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO
Compound: beta-D-glucosyl-(1<->1')-N-(docosanoyl)hexadecasphingosine
SMILES: [C@H]([C@@H](/C=C/CCCCCCCCCCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Compound: beta-D-galactosyl-(1<->1')-N-icosanoyl-(4E,14Z)-sphingadienine
SMILES: [C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO
Compound: beta-D-glucosyl-(1<->1')-N-icosanoyl-(4E,14Z)-sphingadienine
SMILES: [C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Compound: beta-D-galactosyl-(1<->1')-N-henicosanoyl-(4E,14Z)-sphingadienine
SMILES: [C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO
Compound: beta-D-glucosyl-(1<->1')-N-henicosanoyl-(4E,14Z)-sphingadienine
SMILES: [C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Compound: beta-D-galactosyl-(1<->1')-N-docosanoyl-(4E,14Z)-sphingadienine
SMILES: [C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO
Compound: 2beta-methylhop-22(29)-ene
SMILES: C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(=C)C)C)C)C)[H])C)[H])(C)C)C
Compound: beta-D-glucosyl-(1<->1')-N-docosanoyl-(4E,14Z)-sphingadienine
SMILES: [C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Compound: 2beta-methylhopan-22-ol
SMILES: C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(C)(C)O)C)C)C)[H])C)[H])(C)C)C
Compound: 2beta-methyltetrahymanol
SMILES: C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@@]5([C@@](CC4)(C([C@H](CC5)O)(C)C)[H])C)[H])C)C)[H])C)[H])(C)C)C
Compound: hop-21(22)-ene
SMILES: C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC([C@]5([H])CC4)=C(C)C)C)C)C)[H])C)[H])(C)C
Compound: 2beta-methylhop-21-ene
SMILES: C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC([C@]5([H])CC4)=C(C)C)C)C)C)[H])C)[H])(C)C)C
Compound: hop-17(21)-ene
SMILES: C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C
Compound: 2beta-methylhop-17(21)-ene
SMILES: C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C)C
Compound: bacteriohopane-32,33,34,35-tetrol
SMILES: C([C@H]([C@@H](O)[C@H](CO)O)O)C[C@H]([C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@]5(CCCC([C@@]5(CC[C@]4([C@@]3(CC[C@@]12[H])C)C)[H])(C)C)C)[H])[H])C)[H])C
Compound: 2beta-methylbacteriohopane-32,33,34,35-tetrol
SMILES: C([C@H]([C@@H](O)[C@H](CO)O)O)C[C@H]([C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@]5(C[C@@H](CC([C@@]5(CC[C@]4([C@@]3(CC[C@@]12[H])C)C)[H])(C)C)C)C)[H])[H])C)[H])C
Compound: SW-163E
SMILES: [C@@]12([C@H](C1)C)N(C([C@@]3([C@@H](SC[C@@H](C(N([C@@]4([C@H](C4)C)C(OC[C@H](C(N[C@H](C(N3C)=O)C)=O)NC(C5=C(C=C6C(=N5)C=CC=C6)O)=O)=O)C)=O)N(C([C@@H](NC([C@@H](COC2=O)NC(C7=C(C=C8C(=N7)C=CC=C8)O)=O)=O)C)=O)C)SCC)[H])=O)C
Compound: (+)-schisandrin B
SMILES: C=1(C2=C(C=C3C1OCO3)C[C@@H]([C@@H](CC4=C2C(=C(C(=C4)OC)OC)OC)C)C)OC
Compound: 18-hydroxylinoleic acid
SMILES: C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)O
Compound: 13-hydroxytetradecanoic acid
SMILES: C(CCCCCCC(C)O)CCCCC(O)=O
Compound: N-dodecanoyltaurine
SMILES: C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCC
Compound: N-tetradecanoyltaurine
SMILES: C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC
Compound: N-hexadecanoyltaurine
SMILES: C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCC
Compound: sphinganine-1-phosphocholine
SMILES: O=P(OCC[N+](C)(C)C)(OC[C@H](N)[C@@H](CCCCCCCCCCCCCCC)O)[O-]
Compound: N-stearoyltaurine
SMILES: C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCC
Compound: N-icosanoyltaurine
SMILES: C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCC
Compound: guanidine acetate
SMILES: CC(=O)O.C(=N)(N)N
Compound: triptobenzene K
SMILES: O1C(C2=C(C1)C3[C@](CC2)(C4=C(C(=C(C=C4O)C(C)C)O)C(C3)=O)C)=O
Compound: triptonoterpene methyl ether
SMILES: O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(C)C
Compound: MLI-2
SMILES: N1(C[C@@H](O[C@@H](C1)C)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(C)CC5
Compound: N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-L-glutamic acid
SMILES: C(C(N[C@H](C(O)=O)CCC(=O)O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: lysine-4,4,5,5-d4
SMILES: C(C(CN)([2H])[2H])(CC(C(=O)O)N)([2H])[2H]