MonarchInit/C3PO huggingface dataset:
Compound: tetrindole hydrochloride
SMILES: Cl.C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1
Compound: Orchinol
SMILES: COc1cc2CCc3cc(O)ccc3-c2c(OC)c1
Compound: (R)-tetrindole hydrochloride
SMILES: Cl.C1CCC(CC1)c1ccc2n3CCN[C@@H]4CCCc(c34)c2c1
Compound: luteolin 7-O-beta-D-glucoside(1-)
SMILES: OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (S)-tetrindole hydrochloride
SMILES: Cl.C1CCC(CC1)c1ccc2n3CCN[C@H]4CCCc(c34)c2c1
Compound: (R)-tetrindole(1+)
SMILES: C1CCC(CC1)c1ccc2n3CC[NH2+][C@@H]4CCCc(c34)c2c1
Compound: (R)-temafloxacin
SMILES: C[C@@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: (S)-temafloxacin
SMILES: C[C@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
SMILES: CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Compound: (S)-tetrindole(1+)
SMILES: C1CCC(CC1)c1ccc2n3CC[NH2+][C@H]4CCCc(c34)c2c1
Compound: melamine(1+)
SMILES: Nc1nc(N)[nH+]c(N)n1
Compound: 2'-hydroxydaidzein(1-)
SMILES: Oc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O
Compound: 7-O-methylluteone(1-)
SMILES: COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c([O-])c1CC=C(C)C
Compound: uridine 2'-phosphate(2-)
SMILES: OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-)
SMILES: [NH3+]C(C([O-])=O)=C(C=CC=O)C([O-])=O
Compound: biochanin A 7-O-beta-D-glucoside(1-)
SMILES: COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O
Compound: enterobactin(1-)
SMILES: Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2[O-])NC(=O)c2cccc(O)c2O)c1O
Compound: (13Z,16Z)-docosadienoate
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O
Compound: (13Z,16Z,19Z)-docosatrienoic acid
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O
Compound: (13Z,16Z,19Z)-docosatrienoate
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O
Compound: 7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-)
SMILES: COc1cc([O-])c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: orientin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1
Compound: 9-oxononanoate
SMILES: [O-]C(=O)CCCCCCCC=O
Compound: 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole
SMILES: C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1
Compound: (R)-tetrindole
SMILES: C1CCC(CC1)c1ccc2n3CCN[C@@H]4CCCc(c34)c2c1
Compound: (S)-tetrindole
SMILES: C1CCC(CC1)c1ccc2n3CCN[C@H]4CCCc(c34)c2c1
Compound: 6-deoxy-D-glucos-6-yl (2R,3R)-corynomycolate
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
SMILES: CCOC(=O)C1(CCC=CC1N(C)C)c1ccccc1
Compound: 3-mercaptohexyl acetate
SMILES: CCCC(S)CCOC(C)=O
Compound: beta-(2-thienyl)-D-alanine
SMILES: N[C@H](Cc1cccs1)C(O)=O
Compound: oripavine
SMILES: COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@H]1O5
Compound: glucose 6-monomycolate (C80)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: ent-dextilidine
SMILES: CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)c1ccccc1
Compound: dextilidine
SMILES: CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c1ccccc1
Compound: cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-)
SMILES: OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O
Compound: luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-)
SMILES: O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O
Compound: mugineate(1-)
SMILES: O[C@@H](C[NH+]1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O
Compound: guanosine 3',5'-bis(diphosphate)(5-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O
Compound: Orizabin
SMILES: CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: 2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O
Compound: 1-palmitoyl-2-propionyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC
Compound: 1-palmitoyl-2-butanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC
Compound: 1-palmitoyl-2-valeroyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC
Compound: lancovutide
SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSC4C)C(=O)N[C@@H](CS[C@H]2C)C(=O)N3)NC1=O)[C@@H](O)C(O)=O)C(O)=O
Compound: ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
SMILES: CCOC(=O)C1(CCC=CC1NC)c1ccccc1
Compound: 5-fluorotryptophan
SMILES: NC(Cc1c[nH]c2ccc(F)cc12)C(O)=O
Compound: delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (1S,2R)-nortilidine
SMILES: CCOC(=O)[C@@]1(CCC=C[C@H]1NC)c1ccccc1
Compound: 3,8'-biflaviolin 2,7,2'-triolate
SMILES: Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c([O-])cc(O)c2C(=O)C=C([O-])C(=O)c12
Compound: (1R,2S)-nortilidine
SMILES: CCOC(=O)[C@]1(CCC=C[C@@H]1NC)c1ccccc1
Compound: stipitatate(1-)
SMILES: Oc1cc(cc(O)c(=O)c1)C([O-])=O
Compound: thymidine 3'-monophosphate(2-)
SMILES: Cc1cn([C@H]2C[C@H](OP([O-])([O-])=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: delphinidin 3,3',5-tri-O-beta-D-glucoside betaine
SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 7-aminocholesterol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(N)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: dehydroglycine zwitterion
SMILES: [O-]C(=O)C=[NH2+]
Compound: 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion
SMILES: [NH3+][C@@H](C[n+]1ccc(O)c([O-])c1)C([O-])=O
Compound: Orobanchoside
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](OC[C@@H](O)c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: (2S)-2-ammonio-3-oxo-4-(phosphonatooxy)butanoate(2-)
SMILES: [NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O
Compound: 9(S)-HODE(1-)
SMILES: CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O
Compound: D-glycero-D-altro-octulose-1,8-bisphosphate
SMILES: O[C@@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
Compound: 3-chlorolactic acid
SMILES: OC(CCl)C(O)=O
Compound: 4-mercapto-4-methylpentan-2-one
SMILES: CC(=O)CC(C)(C)S
Compound: cyanidin 3-O-beta-D-glucoside(1-)
SMILES: OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 4-hydroxycoumarin(1-)
SMILES: [O-]c1cc(=O)oc2ccccc12
Compound: (2Z,4E)-2-ammoniomuconate(1-)
SMILES: [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O
Compound: 3-cyano-L-alanine zwitterion
SMILES: [NH3+][C@@H](CC#N)C([O-])=O
Compound: cincreasin
SMILES: Brc1ccc2[nH]c(=O)oc2c1
Compound: gossypetin(1-)
SMILES: Oc1ccc(cc1O)-c1oc2c(O)c([O-])cc(O)c2c(=O)c1O
Compound: 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium) dibromide
SMILES: [Br-].[Br-].C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1
Compound: 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium)
SMILES: C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1
Compound: ferrirubin
SMILES: OCC\C(=C/C1=[O+][Fe-3]2345[O+]=C(\C=C(\C)CCO)N(CCC[C@H]6C(NCC(N[C@@H](CO)C(N[C@@H](CO)C(N[C@H](C(N[C@H](C(N6)=O)CCCN(C(\C=C(\C)CCO)=[O+]2)O3)=O)CCCN1O4)=O)=O)=O)=O)O5)C
Compound: potassium sorbate
SMILES: [K+].C\C=C\C=C\C([O-])=O
Compound: (E,E)-sorbate
SMILES: C\C=C\C=C\C([O-])=O
Compound: precorrin-3B(6-)
SMILES: C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O
Compound: precorrin-5(7-)
SMILES: CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O
Compound: precorrin-6A(7-)
SMILES: C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3
Compound: hydrogenobyrinate(4-)
SMILES: C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O
Compound: hydrogenobyrinic acid a,c-diamide(2-)
SMILES: C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O
Compound: iminoaspartate(1-)
SMILES: [O-]C(=O)CC(=[NH2+])C([O-])=O
Compound: biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-)
SMILES: COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O
Compound: 3,3'-biflaviolin(3-)
SMILES: Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc([O-])cc(O)c2C1=O
Compound: beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc(1->3)-beta-D-Gal-(1->4)-D-Glc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: elaiophylin
SMILES: CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1
Compound: boromycin
SMILES: CC(C)[C@@H]([NH3+])C(=O)O[C@H](C)[C@@H]1C\C=C/CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@@]3(O[B-]45O[C@H]3C(=O)O[C@H]3C[C@@H](CCC[C@@H](O)C(C)(C)[C@@H]6CC[C@@H](C)[C@@](O4)(O6)[C@@H](O5)C(=O)O1)O[C@@H]3C)O2
Compound: (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid
SMILES: OC[C@H](N=[N+]=[N-])[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O
Compound: sodium (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate
SMILES: [Na+].OC[C@H](N=[N+]=[N-])[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O
Compound: nocardicin E(2-)
SMILES: Oc1ccc(cc1)[C@@H](N1C[C@H](NC(=O)C(=N/[O-])\c2ccc(O)cc2)C1=O)C([O-])=O
Compound: demethylsulochrin(2-)
SMILES: COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1[O-]
Compound: delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-)
SMILES: O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H]1O
Compound: orphenadrine
SMILES: CN(C)CCOC(c1ccccc1)c1ccccc1C
Compound: 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O
Compound: 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-)
SMILES: [O-]C(=O)CC[c-]1[nH]c[nH+]c1=O
Compound: aci-nitroethane
SMILES: C\C=[N+](\O)[O-]
Compound: 9(R)-HODE(1-)
SMILES: CCCCC\C=C/C=C/[C@H](O)CCCCCCCC([O-])=O
Compound: 8-oxo-dGTP(4-)
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1
Compound: 2-hydroxy-dATP(4-)
SMILES: Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1
Compound: 1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole
SMILES: Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
Compound: (S)-averantin(1-)
SMILES: CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O
Compound: orphenadrine citrate
SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(c1ccccc1)c1ccccc1C
Compound: (1'S,5'S)-5'-hydroxyaverantin(1-)
SMILES: C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O
Compound: (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate
SMILES: OC[C@H](N=[N+]=[N-])[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O
Compound: (S)-tioconazole
SMILES: Clc1sccc1CO[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
Compound: norsolorinic acid anthrone(1-)
SMILES: CCCCCC(=O)c1c(O)cc2Cc3cc([O-])cc(O)c3C(=O)c2c1O
Compound: (R)-tioconazole
SMILES: Clc1sccc1CO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
Compound: minocycline zwitterion
SMILES: CN(C)c1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C4=O
Compound: hydroxyversicolorone(1-)
SMILES: CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12
Compound: GM 193663
SMILES: CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4OC(C)(C)O[C@@H]4[C@@H](C)O2)[C@]13C(O)=O
Compound: sodium (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate
SMILES: [Na+].CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O
Compound: (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate
SMILES: CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O
Compound: (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid
SMILES: CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O
Compound: mutalomycin sodium salt
SMILES: [Na+].CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C([O-])=O)[C@@H]1C)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C
Compound: 9(R)-HPETE(1-)
SMILES: CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC([O-])=O
Compound: 3-methylbut-1-ene
SMILES: CC(C)C=C
Compound: 2-methylbut-1-ene
SMILES: CCC(C)=C
Compound: 2-methylbut-2-ene
SMILES: CC=C(C)C
Compound: mutalomycin(1-)
SMILES: CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C([O-])=O)[C@@H]1C)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C
Compound: mutalomycin
SMILES: CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C(O)=O)[C@@H]1C)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C
Compound: (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoate
SMILES: CCCCC\C=C/C\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1CCCC([O-])=O
Compound: (24S)-24-hydroxycholesterol 3-hexanoate
SMILES: CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@H](O)C(C)C
Compound: 21-deoxyconcanamycin A
SMILES: CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@H](OC)[C@H](OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C
Compound: isopentenol
SMILES: CC(C)\C=C\O
Compound: sodium[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone]
SMILES: [Na+].OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O
Compound: alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone
SMILES: OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O
Compound: alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone
SMILES: OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O
Compound: nonan-2-one
SMILES: CCCCCCCC(C)=O
Compound: tridecan-2-one
SMILES: CCCCCCCCCCCC(C)=O
Compound: decan-2-one
SMILES: CCCCCCCCC(C)=O
Compound: undecan-2-ol
SMILES: CCCCCCCCCC(C)O
Compound: cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-)
SMILES: O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: tetracycline zwitterion
SMILES: C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O
Compound: (S)-5'-oxoaverantin(1-)
SMILES: CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O
Compound: 8(S)-HETE(1-)
SMILES: CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O
Compound: cyanidin 3-O-beta-D-galactoside(1-)
SMILES: OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O
Compound: 5-(tetradecyloxy)-2-furoic acid
SMILES: CCCCCCCCCCCCCCOc1ccc(o1)C(O)=O
Compound: sodium[alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll]
SMILES: [Na+].COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O
Compound: barbiturate(1-)
SMILES: O=c1[cH-]c(=O)[nH]c(=O)[nH]1
Compound: oroxylin A(1-)
SMILES: COc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1
Compound: alborixin
SMILES: CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@@H]2O[C@H]([C@@H](C)C(O)=O)[C@@H](C)C[C@H]2C)[C@@H](C)C[C@H]1C
Compound: tavaborole
SMILES: OB1OCc2cc(F)ccc12
Compound: (S)-versiconol(1-)
SMILES: OCC[C@H](CO)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O
Compound: isoliquiritigenin(1-)
SMILES: Oc1ccc(\C=C\C(=O)c2ccc(O)cc2[O-])cc1
Compound: 9-HOTrE(1-)
SMILES: CC\C=C/C\C=C/C=C/C(O)CCCCCCCC([O-])=O
Compound: Orthosporin
SMILES: C[C@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1
Compound: (2S-3S)-versiconal hemiacetal(1-)
SMILES: OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12
Compound: versicolorin B(1-)
SMILES: Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OCC[C@H]5c4c(O)c3C(=O)c12
Compound: D-glucosyl-N-hexanoylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC
Compound: 2-(2-amino-3-methoxyphenyl)chromen-4-one
SMILES: COc1cccc(c1N)-c1cc(=O)c2ccccc2o1
Compound: L-erythro-N-dodecanoylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCC
Compound: L-erythro-sphingosine(1+)
SMILES: CCCCCCCCCCCCC\C=C\[C@H](O)[C@H]([NH3+])CO
Compound: m-fluoro-L-phenylalanine
SMILES: N[C@@H](Cc1cccc(F)c1)C(O)=O
Compound: alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll
SMILES: COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O
Compound: alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-)
SMILES: COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O
Compound: 1,2-dioctanoyl-sn-glycerol 3-diphosphate
SMILES: CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC
Compound: dibenziodolium chloride
SMILES: [Cl-].[I+]1c2ccccc2-c2ccccc12
Compound: Osajin
SMILES: CC(C)=CCc1c(O)c2c(occ(-c3ccc(O)cc3)c2=O)c2C=CC(C)(C)Oc12
Compound: (2S,3S)-versiconal hemiacetal acetate(1-)
SMILES: CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12
Compound: versicolorin A(1-)
SMILES: Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OC=C[C@H]5c4c(O)c3C(=O)c12
Compound: noreugenin(1-)
SMILES: Cc1cc(=O)c2c(O)cc([O-])cc2o1
Compound: 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-)
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: aclacinomycin T zwitterion
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: oseltamivir
SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
Compound: aclacinomycin A zwitterion
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: vancomycin aglycone(1-)
SMILES: C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3[O-])c(Cl)c2
Compound: tetracenomycin F2(2-)
SMILES: CC(=O)c1c(O)c2C(=O)c3c(O)cc([O-])cc3Cc2cc1\C=C(\O)CC([O-])=O
Compound: 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-)
SMILES: OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O
Compound: quercetin 3,3',7-trissulfate(4-)
SMILES: Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc([O-])c2c(=O)c1OS([O-])(=O)=O
Compound: aclacinomycin Y zwitterion
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: dibenziodolium
SMILES: [I+]1c2ccccc2-c2ccccc12
Compound: aklanonate(2-)
SMILES: CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O
Compound: methyl aklanonate(1-)
SMILES: CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC(=O)OC
Compound: luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-)
SMILES: O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O
Compound: oseltamivir phosphate
SMILES: OP(O)(O)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
Compound: tetracenomycin D3(2-)
SMILES: Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12
Compound: aclacinomycin N zwitterion
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: calycosin(1-)
SMILES: COc1ccc(cc1O)-c1coc2cc([O-])ccc2c1=O
Compound: cyclopentylidene-[4-(4-chlorophenyl)thiazol-2-yl]hydrazone
SMILES: Clc1ccc(cc1)-c1csc(NN=C2CCCC2)n1
Compound: aklaviketone(1-)
SMILES: CC[C@@]1(O)CC(=O)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: 4,7-diphenyl-1,10-phenanthroline
SMILES: c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccccc1
Compound: N-oleoylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: (-)-Apparicine
SMILES: C\C=C1\C[N@]2CC[C@@H]1C(=C)c1[nH]c3ccccc3c1C2
Compound: Osladin
SMILES: C[C@@H](C1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1CC[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1
Compound: perindopril(1-)
SMILES: CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C([O-])=O)C(=O)OCC
Compound: N-dodecanoylphytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
Compound: hexamethyldisiloxane
SMILES: C[Si](C)(C)O[Si](C)(C)C
Compound: (R)-wiskostatin
SMILES: CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12
Compound: (S)-wiskostatin
SMILES: CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12
Compound: 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol
SMILES: CN(C)CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12
Compound: 5,5,5-trifluoroleucine
SMILES: CC(CC(N)C(O)=O)C(F)(F)F
Compound: 3-nitroso-2-phenylimidazo[1,2-a]pyrimidine
SMILES: O=Nc1c(nc2ncccn12)-c1ccccc1
Compound: dodecylphosphocholine
SMILES: CCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C
Compound: 2,3,5-triphenyltetrazolium chloride
SMILES: [Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1
Compound: heptacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: 2,3,5-triphenyltetrazolium
SMILES: c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1
Compound: 1-stearoyl-2-(alpha-linolenoyl)-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Compound: 4-coumaroyltriacetic acid lactone
SMILES: Oc1ccc(\C=C\C(=O)Cc2cc(O)cc(=O)o2)cc1
Compound: mitoguazone(2+)
SMILES: C\C(\C=N\NC(N)=[NH2+])=N/NC(N)=[NH2+]
Compound: 6,7,4'-trihydroxyflavanone
SMILES: Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1
Compound: mitoguazone hydrochloride
SMILES: Cl.Cl.C\C(\C=N\NC(N)=N)=N/NC(N)=N
Compound: toralactone
SMILES: COc1cc(O)c2c(O)c3c(cc(C)oc3=O)cc2c1
Compound: Otobain
SMILES: C[C@H]1Cc2ccc3OCOc3c2[C@H]([C@@H]1C)c1ccc2OCOc2c1
Compound: LGK974
SMILES: Cc1cc(ccn1)-c1ncc(CC(=O)Nc2ccc(cn2)-c2cnccn2)cc1C
Compound: mitoguazone hydrochloride hydrate
SMILES: O.Cl.Cl.C\C(\C=N\NC(N)=N)=N/NC(N)=N
Compound: methyl arachidonate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC
Compound: 12(R)-HPETE methyl ester
SMILES: CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC(=O)OC
Compound: 12(S)-HPETE methyl ester
SMILES: CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(=O)OC
Compound: copper(II) nitrate
SMILES: [Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: 3-nitroso-2-phenylimidazo[1,2-a]pyridine
SMILES: O=Nc1c(nc2ccccn12)-c1ccccc1
Compound: meso-tetrakis(N-methyl-4-pyridyl)porphine tetrakis(p-toluenesulfonate)
SMILES: Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2
Compound: Otonecine
SMILES: CN1CC[C@@H](O)C(=O)\C(CO)=C/C1
Compound: 13(S)-HPODE methyl ester
SMILES: CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(=O)OC
Compound: 5-fluoroanthranilic acid
SMILES: Nc1ccc(F)cc1C(O)=O
Compound: (5Z,8Z,11Z)-icosatrienoate
SMILES: CCCCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 1-oleoyl-2-acetyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Compound: 2-acetyl-sn-glycero-3-phosphocholine
SMILES: CC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 12(S)-HPE(5,8,10)TrE(1-)
SMILES: CCCCCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O
Compound: 12(S)-HPE(8,10,14)TrE(1-)
SMILES: CCCCC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCC([O-])=O
Compound: 14(S)-HPDHE(1-)
SMILES: CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O
Compound: Ovatifolin
SMILES: CC(=O)OC\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1
Compound: tin(II) chloride (anhydrous)
SMILES: [Cl-].[Cl-].[Sn++]
Compound: Ovatine
SMILES: CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C3OCCN3C4)[C@@H]1CC2
Compound: 10(R)-HPO(6,8,12)TrE(1-)
SMILES: CCCCC\C=C/C[C@@H](OO)\C=C\C=C/CCCCC([O-])=O
Compound: tin(II) chloride dihydrate
SMILES: O.O.[Cl-].[Cl-].[Sn++]
Compound: 12-HPEPE(1-)
SMILES: CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC([O-])=O
Compound: Oxaburimamide
SMILES: CNC(=S)NCCOCc1c[nH]cn1
Compound: hepoxilin B3(1-)
SMILES: C(\C([C@H]1[C@H](C/C=C\CCCCC)O1)O)=C\C/C=C\CCCC(=O)[O-]
Compound: oxacillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O
Compound: 1,2-dipalmitoylglycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
Compound: N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-palmitylglycerone 3-phosphate
SMILES: CCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
Compound: trioxilin B3(1-)
SMILES: CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC([O-])=O
Compound: 17-Oxogrindelic acid
SMILES: C[C@@]1(CC(O)=O)CC[C@@]2(O1)C(C=O)=CC[C@H]1C(C)(C)CCC[C@]21C
Compound: oxacillin sodium monohydrate
SMILES: [Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O
Compound: trioxilin A3(1-)
SMILES: CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC([O-])=O
Compound: 1-tetradecyl-2-acetyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Compound: 1-tetradecyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-dodecyl-2-acetyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Compound: 1-dodecyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: dihexadecanoyl phosphatidic acid
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC
Compound: (Z)-(1S)-cis-tefluthrin
SMILES: Cc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F
Compound: 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
SMILES: Cc1c(F)c(F)c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F
Compound: 1-decyl-2-acetyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Compound: 1-decyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-oleylglycerone 3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O
Compound: 1-dodecylglycerone 3-phosphate
SMILES: CCCCCCCCCCCCOCC(=O)COP(O)(O)=O
Compound: 1-tetradecylglycerone 3-phosphate
SMILES: CCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
Compound: 1-pentadecylglycerone 3-phosphate
SMILES: CCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
Compound: 2-oxaloglutaric acid
SMILES: OC(=O)CCC(C(O)=O)C(=O)C(O)=O
Compound: 1-heptadecylglycerone 3-phosphate
SMILES: CCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
Compound: trans-9-octadecenoyl-CoA
SMILES: CCCCCCCC\C=C\CCCCCCCC(=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: oxalosuccinic acid
SMILES: OC(=O)CC(C(O)=O)C(=O)C(O)=O
Compound: 2-dimethylaminoethyl chloride hydrochloride
SMILES: Cl.CN(C)CCCl
Compound: 2-dimethylammonioethyl chloride
SMILES: C[NH+](C)CCCl
Compound: 2-dimethylaminoethyl chloride
SMILES: CN(C)CCCl
Compound: mucidin
SMILES: CO\C=C(/C(/C)=C\C=C\c1ccccc1)\C(=O)OC
Compound: disodium 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate
SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O
Compound: 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate
SMILES: [O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O
Compound: 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonic acid
SMILES: OS(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S(O)(=O)=O
Compound: bleomycin A5
SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCCNCCCCN
Compound: tetraethylammonium chloride
SMILES: [Cl-].CC[N+](CC)(CC)CC
Compound: 1-octadecylglycerone 3-phosphate
SMILES: CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
Compound: 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O
Compound: 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O
Compound: 1-linoleoylglycerone 3-phosphate
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O
Compound: 1-arachidonoylglycerone 3-phosphate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP(O)(O)=O
Compound: undecanoyl-CoA
SMILES: CCCCCCCCCCC(=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: trans-2-undecenoyl-CoA
SMILES: CCCCCCCC\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: (2E,9Z)-hexadecadienoyl-CoA
SMILES: CCCCCC\C=C/CCCCC\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: trans-2-heptadecenoyl-CoA
SMILES: CCCCCCCCCCCCCC\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: 8(R)-HPETE methyl ester
SMILES: CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC(=O)OC)OO
Compound: (2E,9E)-octadecadienoyl-CoA
SMILES: CCCCCCCC\C=C\CCCCC\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: (2E,9Z)-octadecadienoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCC\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: (2E,9Z,12Z)-octadecatrienoyl-CoA
SMILES: CCCCC\C=C/C\C=C/CCCCC\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: (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=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: oxandrolone
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2
Compound: 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC([O-])=O
Compound: azelaate(2-)
SMILES: [O-]C(=O)CCCCCCCC([O-])=O
Compound: 2-arachidonoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])([O-])=O
Compound: Oxantel pamoate
SMILES: C=1(/C=C/C=2N(CCCN2)C)C=C(C=CC1)O.C1=CC=CC2=C1C=C(C(=C2CC=3C4=C(C=C(C3O)C(=O)O)C=CC=C4)O)C(=O)O
Compound: 1-hexanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: alpha,beta-didehydrotryptophan zwitterion
SMILES: [NH3+]\C(=C/c1c[nH]c2ccccc12)C([O-])=O
Compound: acetone d6
SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
Compound: 8-methyl-8-azoniabicyclo[3.2.1]octyl 4-nitrophenyl phenylphosphonate
SMILES: C[N@@H+]1[C@H]2CC[C@@H]1C[C@@H](C2)OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1
Compound: oxaprozin
SMILES: OC(=O)CCc1nc(-c2ccccc2)c(o1)-c1ccccc1
Compound: 2-methyl-1-pyrrolinium
SMILES: CC1=[NH+]CCC1
Compound: (R)-2-methylpyrrolidinium
SMILES: C[C@@H]1CCC[NH2+]1
Compound: 1-caproyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O
Compound: 1,2-dicapryl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Compound: 1,2-dicapryl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC
Compound: 1,2-dioctanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
Compound: 1,2-dioctanoyl-sn-glycero-3-phosphate(2-)
SMILES: CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC
Compound: oxazepam
SMILES: OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
Compound: N(6)-hydroxyadenine
SMILES: ONc1ncnc2[nH]cnc12
Compound: N-acetyl-L-cysteinate
SMILES: CC(=O)N[C@@H](CS)C([O-])=O
Compound: 3-amino-4-hydroxybenzaldehyde
SMILES: Nc1cc(C=O)ccc1O
Compound: 1-hydroxy-2,1-benzoxaborole
SMILES: OB1OCc2ccccc12
Compound: 3-methyl-L-tyrosine zwitterion
SMILES: Cc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O
Compound: oxcarbazepine
SMILES: NC(=O)N1c2ccccc2CC(=O)c2ccccc12
Compound: 5-hydroxy-3-methyl-L-tyrosine zwitterion
SMILES: Cc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O
Compound: cholesteryl acetate
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O
Compound: 2-amino-6,7-dimethyl-4-hydroxypteridine
SMILES: Cc1nc2nc(N)nc(O)c2nc1C
Compound: oxythiamine chloride hydrochloride
SMILES: Cl.[Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O
Compound: (2-amino-1-hydroxyethyl)phosphonate zwitterion
SMILES: [NH3+]CC(O)P(O)([O-])=O
Compound: oxythiamine chloride
SMILES: [Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O
Compound: (4S)-4-hydroxy-L-isoleucine zwitterion
SMILES: C[C@H](O)[C@H](C)[C@H]([NH3+])C([O-])=O
Compound: oxythiamine(1+)
SMILES: Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O
Compound: oxiconazole
SMILES: Clc1ccc(CO\N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Compound: valerylsalicylic acid
SMILES: CCCCC(=O)Oc1ccccc1C(O)=O
Compound: 5-methyl-1-naphthoate
SMILES: Cc1cccc2c(cccc12)C([O-])=O
Compound: 3-hydroxy-5-methyl-1-naphthoate
SMILES: Cc1cccc2c(cc(O)cc12)C([O-])=O
Compound: N-hexanoylsphingosine-1-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCC
Compound: N-hexanoylsphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
Compound: 3alpha-hydroxy-ent-sandaracopimaradiene
SMILES: CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12
Compound: oryzalexin D
SMILES: CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3[C@@H](O)C[C@H]12
Compound: oryzalexin A
SMILES: CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12
Compound: oryzalexin E
SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C[C@@](C)(CC[C@@]21O)C=C
Compound: oxiconazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc(CO\N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Compound: 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 3-deoxy-D-threo-hex-2-ulosarate(2-)
SMILES: O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 2-oleoyl-sn-glycero-3-phosphate
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(O)=O
Compound: alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 9-cis-retinol
SMILES: C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Compound: 9-cis-retinal
SMILES: C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O
Compound: ferruginol
SMILES: CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O
Compound: N(5)-hydroxy-L-ornithine zwitterion
SMILES: [NH3+][C@@H](CCCNO)C([O-])=O
Compound: omega-hydroxyphylloquinone
SMILES: CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O
Compound: menaquinone-4
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O
Compound: omega-hydroxymenaquinone-4
SMILES: C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O
Compound: alpha-L-Fucp-(1->2)-[beta-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 2,7-dihydroxy-5-methyl-1-naphthoate
SMILES: Cc1cc(O)cc2c(C([O-])=O)c(O)ccc12
Compound: 2-hydroxy-7-methoxy-5-methyl-1-naphthoate
SMILES: COc1cc(C)c2ccc(O)c(C([O-])=O)c2c1
Compound: 8-demethyl-8-(alpha-L-rhamnosyl)tetracenomycin C
SMILES: C=1C([C@]2(C(C=3C(=C4C(=C(C(=CC4=CC3C([C@]2([C@@H](C1OC)O)O)=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C(=O)OC)C)O)=O)O)=O
Compound: alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 8-demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)tetracenomycin C
SMILES: CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC
Compound: 8-demethyl-8-(2,3-O-dimethyl-alpha-L-rhamnosyl)tetracenomycin C
SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC
Compound: 8-demethyl-8-(2,3,4-O-trimethyl-alpha-L-rhamnosyl)tetracenomycin C
SMILES: CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC
Compound: elloramycin A
SMILES: CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC
Compound: alpha-L-Fucp-(1->2)-[beta-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: L-m-tyrosine zwitterion
SMILES: [NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O
Compound: sodium feredetate
SMILES: [Na+].[O-]C(=O)C[N+]12CC[N+]34CC(=O)O[Fe--]13(OC(=O)C2)OC(=O)C4
Compound: ophiobolin F
SMILES: C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)\C(C)=C/C[C@@H]12
Compound: (20R)-17alpha,20-dihydroxycholesterol
SMILES: [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@](C)(O)CCCC(C)C
Compound: [8)-alpha-Neu5Ac-(2->]8
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: dTDP-beta-L-rhodosamine(1-)
SMILES: C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: dTDP-2-deoxy-beta-L-fucose(2-)
SMILES: C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: aclacinomycin S zwitterion
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Compound: nonan-2-ol
SMILES: CCCCCCCC(C)O
Compound: [8)-alpha-Neu5Ac-(2->]5
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: ambrein
SMILES: C\C(CCC1C(=C)CCCC1(C)C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C
Compound: ambroxan
SMILES: C[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CCO2
Compound: asarone
SMILES: COc1cc(OC)c(C=CC)cc1OC
Compound: alpha-asarone
SMILES: COc1cc(OC)c(\C=C\C)cc1OC
Compound: carminic acid
SMILES: C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
Compound: 15-oxolipoxin A4(1-)
SMILES: CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O
Compound: 5,10-dihydrophenazine-1-carboxylate
SMILES: [O-]C(=O)c1cccc2Nc3ccccc3Nc12
Compound: 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate
SMILES: CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12
Compound: 4-O-dimethylallyl-L-tyrosine zwitterion
SMILES: CC(C)=CCOc1ccc(C[C@H]([NH3+])C([O-])=O)cc1
Compound: 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILES: CC1=CC(=O)C2CC1C2(C)C
Compound: (S)-(-)-verbenone
SMILES: CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C
Compound: civetone
SMILES: O=C1CCCCCCC\C=C/CCCCCCC1
Compound: pppGp(2'->5')A(5-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: 2-hydroxypropanoic acid
SMILES: CC(O)C(O)=O
Compound: ethyl 2-hydroxypropanoate
SMILES: CCOC(=O)C(C)O
Compound: ethyl (2S)-lactate
SMILES: CCOC(=O)[C@H](C)O
Compound: ethyl (2R)-lactate
SMILES: CCOC(=O)[C@@H](C)O
Compound: baicalein(1-)
SMILES: Oc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1
Compound: 13,14-dihydro-15-oxolipoxin A4(1-)
SMILES: CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O
Compound: 5-hydroxyxanthotoxin(1-)
SMILES: COc1c2occc2c([O-])c2ccc(=O)oc12
Compound: pseudobaptigenin(1-)
SMILES: [O-]c1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O
Compound: scutellarein(1-)
SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c([O-])cc2o1
Compound: 13,14-dihydrolipoxin A4(1-)
SMILES: CCCCC[C@H](O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O
Compound: huperzine A
SMILES: C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2
Compound: PP2
SMILES: CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
Compound: Src Inhibitor-1
SMILES: COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
Compound: 3,7-dimethylocta-1,6-dien-3-yl acetate
SMILES: CC(C)=CCCC(C)(OC(C)=O)C=C
Compound: (R)-linalyl acetate
SMILES: CC(C)=CCC[C@@](C)(OC(C)=O)C=C
Compound: (S)-linalyl acetate
SMILES: CC(C)=CCC[C@](C)(OC(C)=O)C=C
Compound: meta-hydroxyphenylhydracrylic acid
SMILES: OCC(C(O)=O)c1cccc(O)c1
Compound: methyl isothiocyanate
SMILES: CN=C=S
Compound: wogonin(1-)
SMILES: COc1c([O-])cc(O)c2c1oc(cc2=O)-c1ccccc1
Compound: ortho-vanillin
SMILES: COc1cccc(C=O)c1O
Compound: 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-)
SMILES: CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: Src Inhibitor-5
SMILES: COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
Compound: D-ribofuranose-2,5-bisphosphate(4-)
SMILES: OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O
Compound: D-ribofuranose 5-phosphate(2-)
SMILES: OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: 3-linalylflaviolin-2-olate
SMILES: CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O
Compound: (4-nitrophenyl)acetate
SMILES: [O-]C(=O)Cc1ccc(cc1)[N+]([O-])=O
Compound: 3-sulfinopropionyl-CoA(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS([O-])=O
Compound: amantadine sulfate
SMILES: OS(O)(=O)=O.NC12CC3CC(CC(C3)C1)C2.NC12CC3CC(CC(C3)C1)C2
Compound: cyclooctat-9-en-7-ol
SMILES: [H][C@@]1(C)CC[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O
Compound: fluorometholone acetate
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12
Compound: 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O
Compound: Delta(4)-dafachronate
SMILES: C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: Delta(4)-dafachronoyl-CoA(4-)
SMILES: C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: diphenyl sulfone
SMILES: O=S(=O)(c1ccccc1)c1ccccc1
Compound: D-keto-manno-heptulose
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO
Compound: vasotocin
SMILES: [H][C@]1(CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Compound: 1-hexadecyl-2-propionyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC
Compound: 1-hexadecyl-2-butanoyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC
Compound: 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-)
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC([O-])=O
Compound: cyclooctatin
SMILES: [H][C@@]1(CO)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O