MonarchInit/C3PO huggingface dataset:
Compound: ixabepilone
SMILES: [H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\c1csc(C)n1
Compound: (6S)-5-formyltetrahydrofolic acid
SMILES: [H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12
Compound: linezolid
SMILES: CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1
Compound: maraviroc
SMILES: CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
Compound: moxifloxacin
SMILES: [H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1
Compound: nelarabine
SMILES: COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: nevirapine
SMILES: Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Compound: olsalazine sodium
SMILES: [Na+].[Na+].Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O
Compound: pemetrexed
SMILES: Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[nH]1
Compound: pergolide
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC
Compound: pravastatin
SMILES: [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
Compound: propafenone
SMILES: CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
Compound: Lamiide
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](O)C[C@]12O
Compound: rasagiline
SMILES: C#CCN[C@@H]1CCc2ccccc12
Compound: saquinavir
SMILES: [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C
Compound: sotalol
SMILES: CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
Compound: succimer
SMILES: OC(=O)[C@@H](S)[C@@H](S)C(O)=O
Compound: telbivudine
SMILES: Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
Compound: tenofovir (anhydrous)
SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O
Compound: tesamorelin
SMILES: CC\C=C\CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O
Compound: tinidazole
SMILES: CCS(=O)(=O)CCn1c(C)ncc1[N+]([O-])=O
Compound: tipranavir
SMILES: CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Compound: tizanidine
SMILES: Clc1ccc2nsnc2c1NC1=NCCN1
Compound: tolcapone
SMILES: Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Compound: topiramate
SMILES: CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Compound: topotecan
SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O
Compound: triptorelin
SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
Compound: valdecoxib
SMILES: Cc1onc(-c2ccccc2)c1-c1ccc(cc1)S(N)(=O)=O
Compound: valganciclovir
SMILES: CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O
Compound: vemurafenib
SMILES: CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=C2C=C(C=N3)C2=CC=C(Cl)C=C2)=C1F
Compound: vigabatrin
SMILES: NC(CCC(O)=O)C=C
Compound: tetrasulfocyanine
SMILES: [Na+].[Na+].[Na+].CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
Compound: 26-hydroxycholest-4-en-3-one
SMILES: CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 9alpha-hydroxyandrosta-1,4-diene-3,17-dione
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: 2beta-hydroxy-ent-isokaurene
SMILES: [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)CC2(C)C)C(C)=C4
Compound: (S)-2-(4-(2-bromoacetamido)benzyl)-DOTA
SMILES: OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(NC(=O)CBr)cc1)CC(O)=O
Compound: sotalol(1+)
SMILES: CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1
Compound: Lamioside
SMILES: CC(=O)O[C@@]1(C)C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C
Compound: propafenone(1+)
SMILES: CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1
Compound: (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILES: [H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O
Compound: 9beta-pimara-7,15-dien-19-ol
SMILES: [H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@@](C)(CO)CCC[C@]21C)C=C
Compound: 9beta-pimara-7,15-dien-19-al
SMILES: [H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C=O)C=C
Compound: 9beta-pimara-7,15-dien-19-oate
SMILES: [H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C([O-])=O)C=C
Compound: pravastatin(1-)
SMILES: [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC
Compound: 11alpha-hydroxy-ent-cassa-12,15-diene
SMILES: [H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@H](O)C=C(C=C)[C@H]2C
Compound: 10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate
SMILES: [H][C@@]12C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)C[C@H](O)C(=C(C)C[C@@H]1O)C2(C)C)OC(C)=O
Compound: taxusin
SMILES: [H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O
Compound: 7beta-hydroxytaxusin
SMILES: [H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O
Compound: abieta-7,13-dien-18,18-diol
SMILES: [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C
Compound: lamotrigine
SMILES: Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl
Compound: DIBOA beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: TRIBOA beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-methoxy-4',5-dihydroxy-trans-stilbene
SMILES: COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1
Compound: sodium succinate (anhydrous)
SMILES: [Na+].[Na+].[O-]C(=O)CCC([O-])=O
Compound: dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O
Compound: erythromycin D(1+)
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
Compound: Lampranthin II
SMILES: COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C([O-])=O)\[N+](=C/C=C5C[C@H](NC(=C\5)C(O)=O)C(O)=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
Compound: CMP-pseudaminate
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O
Compound: [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol
SMILES: OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Compound: (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-)
SMILES: [C@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]
Compound: (13E)-labda-7,13-dien-15-ol
SMILES: C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO
Compound: (+)-(11R,2'S)-erythro-mefloquine
SMILES: O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Compound: sodium succinate hexahydrate
SMILES: O.O.O.O.O.O.[Na+].[Na+].[O-]C(=O)CCC([O-])=O
Compound: (-)-(11S,2'R)-erythro-mefloquine
SMILES: O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Compound: P(1),P(6)-bis(5'-adenosyl)hexaphosphate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: Lamprolobine
SMILES: O=C1CCCC(=O)N1C[C@H]1CCCN2CCCC[C@H]12
Compound: (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate
SMILES: [H][C@@]1(CCC(=O)C(\C)=C\C=C(/O)C([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]
Compound: methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
SMILES: CCCCC(C)(O)C\C=C\C1C(O)CC(=O)C1CCCCCCC(=O)OC
Compound: 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
SMILES: [H][C@@]1(CCC([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]
Compound: (2Z,4Z)-2-hydroxyhexa-2,4-dienoate
SMILES: C\C=C/C=C(\O)C([O-])=O
Compound: D-synephrine(1+)
SMILES: C[NH2+]C[C@H](O)c1ccc(O)cc1
Compound: (11R,16S)-misoprostol
SMILES: CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
Compound: gamma-curcumene
SMILES: C[C@H](CCC=C(C)C)C1=CC=C(C)CC1
Compound: (11S,16R)-misoprostol
SMILES: CCCC[C@@](C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC
Compound: moxifloxacinium(1+)
SMILES: [H+].[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1
Compound: Lamtidine
SMILES: Cn1nc(N)nc1NCCCOc1cccc(CN2CCCCC2)c1
Compound: (11S,16S)-misoprostol
SMILES: CCCC[C@](C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC
Compound: (-)-alpha-cuprenene
SMILES: CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C
Compound: avermitilol
SMILES: [H][C@@]12[C@H](C)CC[C@H](O)[C@@]1(C)CC[C@@H]1[C@H]2C1(C)C
Compound: (-)-delta-cadinene
SMILES: [H][C@]12C=C(C)CCC1=C(C)CC[C@@H]2C(C)C
Compound: (+)-Tau-muurolol
SMILES: [H][C@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@@H]2C(C)C
Compound: (11R,16R)-misoprostol
SMILES: CCCC[C@@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
Compound: pergolide(1+)
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)C[NH+]2CCC
Compound: syn-labda-8(17),12E,14-triene
SMILES: C\C(C=C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
Compound: isopimara-8(14),15-diene
SMILES: [H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C
Compound: bicyclogermacrene
SMILES: C\C1=C/CC\C(C)=C\[C@H]2[C@@H](CC1)C2(C)C
Compound: Lanceotoxin A
SMILES: C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@@]2(C1)OC(C)=O)c1ccc(=O)oc1
Compound: 7-epi-sesquithujene
SMILES: C[C@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2
Compound: sesquithujene
SMILES: C[C@@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2
Compound: baruol
SMILES: [H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C
Compound: 7-methylguanosine 5'-diphosphate(2-)
SMILES: C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: 8-oxo-dGDP(3-)
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1
Compound: tenofovir hydrate
SMILES: O.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O
Compound: tenofovir disoproxil
SMILES: CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C
Compound: tenofovir disoproxil fumarate
SMILES: OC(=O)\C=C\C(O)=O.CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C
Compound: olsalazine(2-)
SMILES: Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O
Compound: Lanceotoxin B
SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@]3(C2)OC(C)=O)c2ccc(=O)oc2)[C@H](O)[C@H](O)[C@H]1O
Compound: pemetrexed disodium
SMILES: [Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1
Compound: pemetrexed disodium heptahydrate
SMILES: O.O.O.O.O.O.O.[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1
Compound: pemetrexed(2-)
SMILES: Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1
Compound: cis-4-hydroxy-L-proline zwitterion
SMILES: O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O
Compound: 8-oxo-dGDP
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1
Compound: 7-methylguanosine 5'-diphosphate
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: lancerin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1ccc(O)cc1c2=O
Compound: 7-methylguanosine 5'-diphosphate(1+)
SMILES: C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: 9beta-pimara-7,15-dien-19-oic acid
SMILES: [H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C
Compound: (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid
SMILES: C\C=C/C=C(\O)C(O)=O
Compound: P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
SMILES: [H][C@@]1(CCC(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]
Compound: (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid
SMILES: [H][C@@]1(CCC(=O)C(\C)=C\C=C(/O)C(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]
Compound: dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O
Compound: N-[5-(p-nitrobenzyloxy)-5-oxopentanoyl]glycine
SMILES: OC(=O)CNC(=O)CCCC(=O)OCc1ccc(cc1)[N+]([O-])=O
Compound: N-[5-(p-nitrophenoxy)-5-oxopentanoyl]glycine
SMILES: OC(=O)CNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: TRIBOA
SMILES: OC1Oc2cc(O)ccc2N(O)C1=O
Compound: 6-{[5-(p-nitrophenoxy)-5-oxopentanoyl]amino}hexanoic acid
SMILES: OC(=O)CCCCCNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O
Compound: N-[4-(4-nitrobenzylphosphono)butanoyl]glycine
SMILES: OC(=O)CNC(=O)CCCP(O)(=O)OCc1ccc(cc1)[N+]([O-])=O
Compound: (+)-artemisinic acid
SMILES: [H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C(O)=O
Compound: lansoprazole
SMILES: Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
Compound: (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate
SMILES: [C@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]
Compound: 1,2-dipalmitoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-(4-carboxybutanamido)-1'-(dimethylcarbamoyl)ferrocene
SMILES: CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(NC(=O)CCCC(O)=O)C45
Compound: 1,2-dioleoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 2,6-dinitrotoluene
SMILES: Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O
Compound: 1-palmitoyl-2-oleoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: lapachenole
SMILES: COc1cc2C=CC(C)(C)Oc2c2ccccc12
Compound: 1-oleoyl-2-palmitoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 2,3-dipalmitoyl-1-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: 2,3-dioleoyl-1-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-alpha-D-galactosyl-2-oleoyl-3-palmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: O(3)-(2-L-lysino-2-oxoethyl)-O(1)-[4-(trifluoroacetamido)benzylcarbonyl]chloramphenicol
SMILES: C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)COCC(N[C@@H](CCCCN)C(=O)O)=O)OC(CC2=CC=C(C=C2)NC(C(F)(F)F)=O)=O)C=CC(=C1)[N+]([O-])=O
Compound: 1,2-distearoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
Compound: 1-stearoyl-2-palmitoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: 1-palmitoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: lapachol
SMILES: CC(C)=CCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O
Compound: necrosulfonamide
SMILES: COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(s2)[N+]([O-])=O)cc1
Compound: 1-oleoyl-3-alpha-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 4-[4-(3,5-dioxohexyl)phenylcarbamoyl]butyric acid
SMILES: CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1
Compound: 1,2-dipalmitoyl-3-beta-D-galactosyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
Compound: 1,2-dioleoyl-3-beta-D-galactosyl-sn-glycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 2-aminohexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(N)C(O)=O
Compound: 6-O-butyryl-N-acetylmuramyl-L-alanyl-D-isoglutamine N-hydroxy-5-norbornene-2,3-dicarboxylmidyl ester
SMILES: CCCC(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)ON2C(=O)C3C4CC(C=C4)C3C2=O)C(N)=O)[C@@H]1O
Compound: CMP-pseudaminic acid
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O
Compound: Lappaconitine
SMILES: CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)c1ccccc1NC(C)=O
Compound: (S,S)-traseolide
SMILES: CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(C)=O
Compound: traseolide
SMILES: CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(C)=O
Compound: (R)-1-isopropyl-3,3,5-trimethyl-6-succinylindane
SMILES: CC(C)[C@H]1CC(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O
Compound: (S,S)-trans-2-ethyl-1-isopropyl-3,3,5-trimethyl-6-succinylindane
SMILES: CC[C@H]1[C@H](C(C)C)c2cc(C(=O)CCC(O)=O)c(C)cc2C1(C)C
Compound: N-(3-oxohexanoyl)-L-homoserine lactone
SMILES: CCCC(=O)CC(=O)N[C@H]1CCOC1=O
Compound: lenalidomide
SMILES: Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Compound: epoxyqueuosine
SMILES: Nc1nc2n(cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: all-trans-4-hydroxyretinoic acid
SMILES: CC(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(C)=C/C(O)=O
Compound: N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-)
SMILES: CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O
Compound: 3-hydroxy-4-methoxybenzoate
SMILES: COc1ccc(cc1O)C([O-])=O
Compound: 3-hydroxy-4-methoxybenzoic acid
SMILES: COc1ccc(cc1O)C(O)=O
Compound: 4-hydroxytolbutamide
SMILES: CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1
Compound: Laserolide
SMILES: C\C=C(\C)C(=O)O[C@@]1(C)[C@H]2[C@@H](OC1=O)\C=C(C)\CC\C=C(C)\C[C@@H]2OC(C)=O
Compound: 4-hydroxydebrisoquin
SMILES: NC(=N)N1CC(O)c2ccccc2C1
Compound: N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine
SMILES: CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O
Compound: 9-cis-4-hydroxyretinoic acid
SMILES: CC(\C=C\C1=C(C)C(O)CCC1(C)C)=C\C=C\C(C)=C\C(O)=O
Compound: (E)-2,3-didehydropristanoyl-CoA
SMILES: CC(C)CCCC(C)CCCC(C)CC\C=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: 4-hydroxyphenytoin
SMILES: Oc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1
Compound: Laserpitin
SMILES: C\C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@@H](OC(=O)C(\C)=C/C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12
Compound: adenosine 5'-pentaphosphate(6-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 7-methyl-7,8-dihydroguanosine-5'-diphosphate(3-)
SMILES: CN1CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12
Compound: 4-acetamidobenzoate
SMILES: CC(=O)Nc1ccc(cc1)C([O-])=O
Compound: 4-acetamidosalicylic acid
SMILES: CC(=O)Nc1ccc(C(O)=O)c(O)c1
Compound: 4-acetamidosalicylate
SMILES: CC(=O)Nc1ccc(C([O-])=O)c(O)c1
Compound: 1-hexadecyl-sn-glycerol 3-phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(O)=O
Compound: Lasiocarpine
SMILES: CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)C(\C)=C/C)[C@@H]12)C(C)(C)O
Compound: (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C(O)=O
Compound: (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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: 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C([O-])=O
Compound: (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C([O-])=O
Compound: tamoxifen N-oxide
SMILES: C=1(C=CC=CC1)/C(=C(/C=2C=CC=CC2)\C=3C=CC(=CC3)OCC[N+]([O-])(C)C)/CC
Compound: bromosulfophthalein sodium
SMILES: BrC1=C2C(OC(=O)C2=C(Br)C(Br)=C1Br)(C=3C=C(S([O-])(=O)=O)C(O)=CC3)C=4C=C(S([O-])(=O)=O)C(O)=CC4.[Na+].[Na+]
Compound: methimazole S-oxide
SMILES: Cn1cc[nH]c1=S=O
Compound: (24S)-7alpha,24-dihydroxy-5beta-cholestan-3-one
SMILES: [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: Lasiodine A
SMILES: CN[C@@H](C(C)C)C(=O)O[C@H]([C@@H](NC(=O)C(NC(=O)[C@@H]([C@@H](O)c1ccccc1)N(C)C)=C(C)C)C(=O)N\C=C/c1ccc(O)cc1)c1ccccc1
Compound: (24S)-7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one
SMILES: [H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: (24S)-5beta-cholestane-3alpha,7alpha,24-triol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C
Compound: bromosulfophthalein(2-)
SMILES: OC1=CC=C(C=C1S([O-])(=O)=O)C1(OC(=O)C2=C(Br)C(Br)=C(Br)C(Br)=C12)C1=CC=C(O)C(=C1)S([O-])(=O)=O
Compound: (24S)-5beta-cholestane-3alpha,7alpha,24,26-tetrol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO
Compound: (24S)-5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C
Compound: (24S)-5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO
Compound: bromosulfophthalein
SMILES: Oc1ccc(cc1S(O)(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S(O)(=O)=O
Compound: pregn-5-ene-3,20-dione
SMILES: [H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O
Compound: (24S)-7alpha,24-dihydroxycholest-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C
Compound: (24S)-7alpha,12alpha,24-trihydroxycholest-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC[C@H](O)C(C)C
Compound: latanoprost
SMILES: CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1
Compound: 5'-hydroxyomeprazole
SMILES: COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(CO)c(OC)c1C
Compound: 4-methylzymosterol
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C
Compound: 4-carboxy-4-methylzymosterol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C
Compound: 17alpha-hydroxypregn-5-ene-3,20-dione
SMILES: [H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O
Compound: 4-carboxyzymosterol
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(O)=O
Compound: sulfacetamide
SMILES: CC(=O)NS(=O)(=O)c1ccc(N)cc1
Compound: beta-D-Galp6S-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O
Compound: (24S)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O
Compound: (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al
SMILES: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O
Compound: Lathodoratin
SMILES: CCc1coc2cc(O)cc(O)c2c1=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O
Compound: beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O
Compound: beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O
Compound: beta-L-IdopA2S-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3OS(O)(=O)=O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O
Compound: beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@@H]2OS(O)(=O)=O)O[C@@H]1C(O)=O
Compound: 4,8-dimethylnonanoyl-CoA
SMILES: CC(C)CCCC(C)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
Compound: sulfacetamide(1-)
SMILES: CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1
Compound: sulfacetamide sodium
SMILES: O.[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1
Compound: 6-hydroxypaclitaxel
SMILES: [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)[C@H](O)[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Compound: Lathyrol
SMILES: C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@H](O)C(=C)CC[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C
Compound: (S)-nicotinium N-alpha-D-glucosiduronate
SMILES: [H][C@]1(CCCN1C)c1ccc[n+](c1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: 3'-N-debenzoyltaxol
SMILES: [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Compound: 3'-N-debenzoyltaxol(1+)
SMILES: [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
Compound: 4,8-dimethylnonanoic acid
SMILES: CC(C)CCCC(C)CCC(O)=O
Compound: N-[3-({[N-{2-[(beta-Ala-Leu-Ala)NH]ethyl}-N-(indol-3-ylacetyl)Gly]amino}methyl)benzoyl]-Leu-Thr-Val
SMILES: CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12
Compound: octadecan-1-amine
SMILES: CCCCCCCCCCCCCCCCCCN
Compound: N-(hexanoyl)sphing-4-enine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCC
Compound: beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O
Compound: N-[3-({[N-{2-[(alpha-Glu-Leu-Ala)NH]ethyl}-N-(indol-3-ylacetyl)Gly]amino}methyl)benzoyl]-Leu-Thr-Val
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12
Compound: N-(3-{[(N-{2-[(alpha-Glu-Leu-Ala)NH]ethyl}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val
SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: N-(3-{[(N-{2-[(beta-Ala-Leu-Ala)NH]ethyl}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val
SMILES: CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: 4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
SMILES: O[C@@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1
Compound: beta-D-IdopA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp
SMILES: CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O
Compound: O-(4,8-dimethylnonanoyl)carnitine
SMILES: CC(C)CCCC(C)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: 4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methylamino]but-2-enoic acid
SMILES: OC(=O)\C=C\CN\C=C1\N=C(OC1=O)c1ccccc1
Compound: diethanolammonium nitrate
SMILES: [O-][N+]([O-])=O.OCC[NH2+]CCO
Compound: ethanolammonium nitrate
SMILES: [NH3+]CCO.[O-][N+]([O-])=O
Compound: ethylammonium acetate
SMILES: CC[NH3+].CC([O-])=O
Compound: Latifoline
SMILES: [C@H]1([C@](C(OCC2=CCN3[C@@]2([H])[C@@H](CC3)OC(=O)/C(/C)=C\C)=O)([C@@H](C(O1)=O)C)O)C
Compound: ethylammonium formate
SMILES: CC[NH3+].[H]C([O-])=O
Compound: ethylammonium methanesulfonate
SMILES: CC[NH3+].CS([O-])(=O)=O
Compound: ethylammonium nitrate
SMILES: CC[NH3+].[O-][N+]([O-])=O
Compound: ethylammonium pivalate
SMILES: CC[NH3+].CC(C)(C)C([O-])=O
Compound: ethylammonium propionate
SMILES: CC[NH3+].CCC([O-])=O
Compound: ethylammonium trifluoroacetate
SMILES: CC[NH3+].[O-]C(=O)C(F)(F)F
Compound: Reactive red 120
SMILES: Oc1c(N=Nc2ccccc2S(O)(=O)=O)c(cc2cc(cc(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8ccccc8S(O)(=O)=O)c(O)c67)S(O)(=O)=O)S(O)(=O)=O)n5)cc4)n3)c12)S(O)(=O)=O)S(O)(=O)=O
Compound: 1,2-dioleoyl-3-beta-D-galactosylglycerol
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: Laudanosine
SMILES: COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1OC
Compound: 3-oxopristanic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(O)=O
Compound: zerumbone
SMILES: C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1
Compound: 8-hydroxy-alpha-humulene
SMILES: C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1
Compound: pivalate
SMILES: CC(C)(C)C([O-])=O
Compound: toluene 2,4-diisothiocyanate
SMILES: Cc1ccc(cc1N=C=S)N=C=S
Compound: toluene 2,6-diisothiocyanate
SMILES: Cc1c(cccc1N=C=S)N=C=S
Compound: 2,3-dimethylphenyl isocyanate
SMILES: Cc1cccc(N=C=O)c1C
Compound: laurenobiolide
SMILES: CC(=O)O[C@H]1\C=C(C)\CC\C=C(C)\CC2OC(=O)C(=C)C12
Compound: 3,16-dihydroxyhexadecanoic acid
SMILES: OCCCCCCCCCCCCCC(O)CC(O)=O
Compound: (+)-thujan-3-ol
SMILES: [H][C@@]12C[C@@]1(C[C@@H](O)[C@H]2C)C(C)C
Compound: 3,16-dihydroxyhexadecanoate
SMILES: OCCCCCCCCCCCCCC(O)CC([O-])=O
Compound: 3-methyleneindolenine
SMILES: C=C1C=Nc2ccccc12
Compound: cholest-5-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: Laurifine
SMILES: COc1ccc2CCNCCc3cc(OC)c(OC)cc3-c2c1
Compound: 4-methylpentan-1-ol
SMILES: CC(C)CCCO
Compound: (24S)-1alpha,24,25-trihydroxyvitamin D3
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@H](O)C(C)(C)O
Compound: 19-hydroxyprostaglandin H2
SMILES: CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O
Compound: 3-hydroxypristanoyl-CoA
SMILES: CC(C)CCCC(C)CCCC(C)CCC(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: iloprost
SMILES: [H][C@]1(\C=C\[C@@H](O)C(C)CC#CC)[C@H](O)C[C@@H]2C\C(C[C@H]12)=C/CCCC(O)=O
Compound: symphytine oxide
SMILES: [H][C@@]12[C@@H](CC[N+]1([O-])CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\C)=C\C
Compound: artesunate
SMILES: [H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
Compound: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decanol
SMILES: OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Compound: 2-butoxyethanol
SMILES: CCCCOCCO
Compound: riddelliine
SMILES: [H][C@@]12[C@H]3CCN1CC=C2COC(=O)[C@@](O)(CO)C(=C)C\C(=C\C)C(=O)O3
Compound: latanoprost free acid
SMILES: O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCc1ccccc1
Compound: cinidon ethyl
SMILES: CCOC(=O)C(\Cl)=C\c1cc(ccc1Cl)N1C(=O)C2=C(CCCC2)C1=O
Compound: menadione sodium sulfonate
SMILES: [Na+].CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O
Compound: menadione sulfonate
SMILES: CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O
Compound: menadione sulfonic acid
SMILES: CC1(CC(=O)c2ccccc2C1=O)S(O)(=O)=O
Compound: L-erythro-biopterin
SMILES: C12=C(N=C(C=N1)[C@H]([C@H](C)O)O)C(NC(=N2)N)=O
Compound: bathocuproine disulfonic acid
SMILES: Cc1cc(-c2ccc(cc2)S(O)(=O)=O)c2ccc3c(cc(C)nc3c2n1)-c1ccc(cc1)S(O)(=O)=O
Compound: cyclazosin hydrochloride
SMILES: Cl.[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1
Compound: cyclazosin
SMILES: [H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1
Compound: cadmium dichloride hemipentahydrate
SMILES: O.O.O.O.O.Cl[Cd]Cl.Cl[Cd]Cl
Compound: sodium tungstate dihydrate
SMILES: O.O.[Na+].[Na+].[O-][W]([O-])(=O)=O
Compound: sodium tungstate
SMILES: [Na+].[Na+].[O-][W]([O-])(=O)=O
Compound: 22,23-dihydroavermectin B1a
SMILES: [H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)CC)O2)[C@]34O
Compound: ferrozine monosodium salt
SMILES: [H+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1
Compound: 22,23-dihydroavermectin B1b
SMILES: [H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)C(C)C)O2)[C@]34O
Compound: ferrozine(2-)
SMILES: [O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1
Compound: ferrozine free acid
SMILES: OS(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S(O)(=O)=O)-c1ccccn1
Compound: 2,2'-disulfoazobenzene
SMILES: OS(=O)(=O)c1ccccc1\N=N\c1ccccc1S(O)(=O)=O
Compound: trimethyltin
SMILES: [H][Sn](C)(C)C
Compound: 2,3-bis(4-hydroxyphenyl)propionitrile
SMILES: Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Compound: 2,2'-disulfonatoazobenzene
SMILES: [O-]S(=O)(=O)c1ccccc1\N=N\c1ccccc1S([O-])(=O)=O
Compound: arsenic trichloride
SMILES: Cl[As](Cl)Cl
Compound: 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine
SMILES: Nc1nc(Cl)nc(Nc2cccc(c2)S(O)(=O)=O)n1
Compound: ionomycin
SMILES: [H][C@]1(CC[C@](C)(O1)[C@@]1([H])CC[C@](C)(O1)[C@@H](C)O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C\C[C@@H](C)C[C@@H](C)C(\O)=C\C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)CCC(O)=O
Compound: 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine
SMILES: Nc1nc(Cl)nc(Nc2cccc(c2)S([O-])(=O)=O)n1
Compound: isoxaben
SMILES: CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1
Compound: celastrol
SMILES: [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O
Compound: triethanolammonium nitrate
SMILES: [O-][N+]([O-])=O.OCC[NH+](CCO)CCO
Compound: glycyl-glycyl-glycine
SMILES: NCC(=O)NCC(=O)NCC(O)=O
Compound: N(6)-acetimidoyl-L-lysine dihydrochloride
SMILES: Cl.Cl.CC(=N)NCCCC[C@H](N)C(O)=O
Compound: 7-chlorokynurenic acid
SMILES: OC(=O)c1cc(O)c2ccc(Cl)cc2n1
Compound: (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid
SMILES: CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: N(6)-acetimidoyl-L-lysinium(2+)
SMILES: CC(=[NH2+])NCCCC[C@H]([NH3+])C(O)=O
Compound: (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid
SMILES: CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(O)=O
Compound: (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid
SMILES: CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(O)=O
Compound: N(6)-acetimidoyl-L-lysine
SMILES: CC(=N)NCCCC[C@H](N)C(O)=O
Compound: 5,6-DHET
SMILES: CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC(O)=O
Compound: 15-deoxy-Delta(12,14)-prostaglandin A2
SMILES: CCCCC\C=C\C=C1\C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O
Compound: 13,14-dihydro-15-keto-PGF2alpha
SMILES: CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: 12S-HHTrE
SMILES: CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC(O)=O
Compound: N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
SMILES: Br.Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O
Compound: 20-oxoleukotriene B4
SMILES: O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC=O
Compound: 18-hydroxy-18-oxo-dinorleukotriene B4
SMILES: O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCC(O)=O
Compound: 6-trans-leukotriene B4
SMILES: CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(O)=O
Compound: Delta(6)-trans-12-epi-leukotriene B4
SMILES: CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(O)=O
Compound: eoxin A4
SMILES: CCCCC[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCCC(O)=O
Compound: eoxin C4
SMILES: CCCCC[C@H](O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O
Compound: eoxin D4
SMILES: CCCCC[C@H](O)[C@H](SC[C@H](N)C(=O)NCC(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O
Compound: eoxin E4
SMILES: CCCCC[C@H](O)[C@H](SC[C@H](N)C(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O
Compound: N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)
SMILES: Oc1cc2CC[NH+](CC=C)CC(c3ccccc3)c2cc1O
Compound: N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILES: Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O
Compound: 15(R)-HETE
SMILES: CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 6-epi-lipoxin A4
SMILES: CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O
Compound: 15-epi-lipoxin B4
SMILES: CCCCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O
Compound: 15-oxolipoxin A4
SMILES: CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O
Compound: 13,14-dihydro-15-oxolipoxin A4
SMILES: CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O
Compound: 16-HETE
SMILES: O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCC)O)O
Compound: 17-HETE
SMILES: CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
SMILES: Br.CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1
Compound: 19-HETE
SMILES: CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 15-deoxy-Delta(12,14)-prostaglandin D2
SMILES: CCCCC\C=C\C=C1\C=C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
Compound: (+-)-Carnegine
SMILES: COc1cc2CCN(C)[C@@H](C)c2cc1OC
Compound: N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)
SMILES: C[NH+]1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1
Compound: N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILES: CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1
Compound: N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
SMILES: Br.Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C
Compound: N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)
SMILES: Cc1cccc(c1)C1C[NH+](CCc2c1cc(O)c(O)c2Cl)CC=C
Compound: N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol
SMILES: Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C
Compound: (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid
SMILES: CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC(O)=O
Compound: (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid
SMILES: CCCCC\C=C/CC(OO)\C=C\CCCCCCC(O)=O
Compound: Ledol
SMILES: C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C
Compound: (3Z)-2-oxohex-3-enedioate
SMILES: [O-]C(=O)C\C=C/C(=O)C([O-])=O
Compound: (5Z,8Z,10E,12E)-icosatetraenoic acid
SMILES: CCCCCCC\C=C\C=C\C=C/C\C=C/CCCC(O)=O
Compound: (2E,4Z)-2-hydroxymuconate(2-)
SMILES: O\C(=C\C=C/C([O-])=O)C([O-])=O
Compound: (5Z,8Z,11Z,13E)-15-HETE
SMILES: CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]
SMILES: OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
Compound: leflunomide
SMILES: Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Compound: (R,S,S,S)-nebivolol
SMILES: [H][C@@]1(CCc2cc(F)ccc2O1)[C@@H](O)CNC[C@H](O)[C@]1([H])CCc2cc(F)ccc2O1
Compound: (S,R,R,R)-nebivolol
SMILES: [H][C@@]1(CCc2cc(F)ccc2O1)[C@H](O)CNC[C@@H](O)[C@]1([H])CCc2cc(F)ccc2O1
Compound: 1-palmitoylglycerol 3-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
Compound: beta-D-GlcpA-(1->3)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O
Compound: beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O
Compound: 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
SMILES: COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC
Compound: (3R,11bR)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
SMILES: [H][C@@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@@]2([H])CC1=O
Compound: Leiocarposide
SMILES: COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: (3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
SMILES: [H][C@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@]2([H])CC1=O
Compound: (3E)-2-oxohex-3-enedioic acid
SMILES: OC(=O)C\C=C\C(=O)C(O)=O
Compound: linoleoyl ethanolamide
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCO
Compound: threo-5-hydroxy-L-lysine
SMILES: NC[C@@H](O)CC[C@H](N)C(O)=O
Compound: (2E,4Z)-2-hydroxymuconic acid
SMILES: OC(=O)\C=C/C=C(/O)C(O)=O
Compound: (3Z)-2-oxohex-3-enedioic acid
SMILES: OC(=O)C\C=C/C(=O)C(O)=O
Compound: (2S)-pristanoyl-CoA
SMILES: CC(C)CCCC(C)CCCC(C)CCC[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: Leiokinine A
SMILES: CCCc1c(OC)c(=O)c2ccccc2n1C
Compound: N-octylhomovanillamide
SMILES: CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1
Compound: 3-aminobenzamide
SMILES: NC(=O)c1cccc(N)c1
Compound: desmethyl loperamide
SMILES: CNC(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Compound: isoquinoline-1,5-diol
SMILES: Oc1cccc2c(O)nccc12
Compound: amisulpride
SMILES: CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC
Compound: alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: Lemmatoxin
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Compound: N-desmethylclozapine
SMILES: Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline dimaleate
SMILES: [H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F
Compound: 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline
SMILES: CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F
Compound: 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride
SMILES: Cl.OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1
Compound: 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+)
SMILES: OC(C[NH+]1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1
Compound: Lemobiline
SMILES: CC1c2c(OC1(C)C)n(C)c1ccccc1c2=O
Compound: 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol
SMILES: OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1
Compound: CGP 78608
SMILES: C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O
Compound: (R)-salmeterol
SMILES: OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1ccccc1
Compound: (S)-salmeterol
SMILES: OCc1cc(ccc1O)[C@H](O)CNCCCCCCOCCCCc1ccccc1
Compound: 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol
SMILES: OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Compound: CGP 78608 hydrochloride
SMILES: Cl.C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O
Compound: CGP 78608(1+)
SMILES: C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O
Compound: SB 224289 hydrochloride
SMILES: Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21
Compound: SB 224289
SMILES: CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21
Compound: lenacil
SMILES: O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1
Compound: 2-(3-methoxybenzyl)-5-[5-(2-thienyl)-2-thienyl]-1,3,4-oxadiazole
SMILES: COc1ccc(Cc2nnc(o2)-c2ccc(s2)-c2cccs2)cc1
Compound: SB 224289(1+)
SMILES: C[NH+]1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21
Compound: ethyl 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
Compound: exendin-4
SMILES: CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
Compound: (S)-NADHX(2-)
SMILES: NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: (R)-NADHX(2-)
SMILES: NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O