MonarchInit/C3PO huggingface dataset:
Compound: 4,8,12-trimethyltridecanoic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCC(O)=O
Compound: (2E,4S)-4-hydroxynon-2-enal
SMILES: [H]C(=O)\C=C\[C@@H](O)CCCCC
Compound: (E)-4-hydroxynon-2-enal
SMILES: [H]C(=O)\C=C\C(O)CCCCC
Compound: 6-hydroxytrimethoprim
SMILES: COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC
Compound: indicine
SMILES: [H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O
Compound: (E)-4-oxonon-2-enal
SMILES: CCCCCC(=O)\C=C\C=O
Compound: N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine
SMILES: [H][C@]1(CCCCC)OC(O)CC1n1cnc(C[C@H](NC(C)=O)C(O)=O)c1
Compound: epicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O
Compound: p-azobenzenesulfonic acid
SMILES: OS(=O)(=O)c1ccc(cc1)\N=N\c1ccccc1
Compound: p-azobenzenesulfonate
SMILES: [O-]S(=O)(=O)c1ccc(cc1)\N=N\c1ccccc1
Compound: piperidinium
SMILES: C1CCCC[NH2+]1
Compound: 3-(phenyldiazenyl)-AcTyrGlyGly
SMILES: CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccccc1)C(=O)NCC(=O)NCC(O)=O
Compound: 3-[(4-carboxyphenyl)diazenyl]-N-AcTyrGlyGly
SMILES: CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)C(O)=O)C(=O)NCC(=O)NCC(O)=O
Compound: N-(2,4,6-trinitrophenyl)-betaAlaGlyGly
SMILES: OC(=O)CNC(=O)CNC(=O)CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-betaAlaGlyGly
SMILES: OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O
Compound: 3-[(4-trimethylammoniophenyl)diazenyl]-AcTyrGlyGly
SMILES: CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[N+](C)(C)C)C(=O)NCC(=O)NCC(O)=O
Compound: 5-{[2-(iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid
SMILES: OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12
Compound: bihapten 1
SMILES: Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O
Compound: (4-hydroxy-3-nitrophenyl)acetyl azide
SMILES: Oc1ccc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O
Compound: sildenafil citrate
SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Compound: 3,4,5-trimethoxybenzoate
SMILES: COc1cc(cc(OC)c1OC)C([O-])=O
Compound: indinavir sulfate
SMILES: OS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Compound: 2-(p-hydroxyphenyl)glycinamide
SMILES: NC(C(N)=O)c1ccc(O)cc1
Compound: 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid
SMILES: COc1c(C)ccc(CCCCC(O)=O)c1OC
Compound: 5-(2,3-dimethoxy-4-methylphenyl)pentanoate
SMILES: COc1c(C)ccc(CCCCC([O-])=O)c1OC
Compound: (+)-catechin monohydrate
SMILES: O.O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Compound: 4-(ethoxymethylene)-2-styryloxazol-5-one
SMILES: [H]C(OCC)=C1N=C(OC1=O)\C=C\c1ccccc1
Compound: (E)-azobenzene
SMILES: c1ccc(cc1)\N=N\c1ccccc1
Compound: (Z)-azobenzene
SMILES: c1ccc(cc1)\N=N/c1ccccc1
Compound: carbapenem MM22383
SMILES: [H][C@]12CC(S\C=C\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O
Compound: 2,4-dinitrobromobenzene
SMILES: [O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O
Compound: 2,4-dinitroiodobenzene
SMILES: [O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O
Compound: 4-vinylcyclohexene dioxide
SMILES: C1CC2OC2CC1C1CO1
Compound: N-arachidonoylglycinate
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC([O-])=O
Compound: alpha-sulfophenylacetate
SMILES: OS(=O)(=O)C(C([O-])=O)c1ccccc1
Compound: 6-formamidopenicillanic acid
SMILES: [H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]
Compound: 6-formamidopenicillanate
SMILES: [H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H]
Compound: 4-amino-1-methyl-3-propylpyrazole-5-carboxamide
SMILES: CCCc1nn(C)c(C(N)=O)c1N
Compound: 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILES: CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1
Compound: piroctone olamine
SMILES: [NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C
Compound: piroctone
SMILES: CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C
Compound: 3-(imidazol-4-yl)pyruvic acid
SMILES: OC(=O)C(=O)Cc1c[nH]cn1
Compound: N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid
SMILES: OC(=O)CCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
Compound: hesperetin 7-O-beta-D-glucoside
SMILES: COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1
Compound: neohesperidin
SMILES: COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1
Compound: N-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexanoic acid
SMILES: CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1
Compound: N-methylcyclohexylamine
SMILES: CNC1CCCCC1
Compound: alpha-methyltryptamine
SMILES: CC(N)Cc1c[nH]c2ccccc12
Compound: 7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline
SMILES: CN1CCc2ccc(Cl)c(Cl)c2C1
Compound: N,N-dimethylcyclohexylamine
SMILES: CN(C)C1CCCCC1
Compound: N,N-dimethylbutylamine
SMILES: CCCCN(C)C
Compound: N,alpha-dimethyltryptamine
SMILES: CNC(C)Cc1c[nH]c2ccccc12
Compound: N-methylpyrazole
SMILES: Cn1cccn1
Compound: 4-aminoantipyrine
SMILES: Cc1c(N)c(=O)n(-c2ccccc2)n1C
Compound: acetylstrophanthidin
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)OC(C)=O)C1=CC(=O)OC1
Compound: oleandrin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1
Compound: metamizole sodium
SMILES: [Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O
Compound: alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide
SMILES: C=1C(=CC=C(C1)N=O)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O
Compound: 5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide
SMILES: C=1C(=CC=C(C1)NO)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O
Compound: 5-(dimethylamino)-N-(4-aminobenzyl)naphthalene-1-sulfonamide
SMILES: C=1C(=CC=C(C1)N)CNS(C2=CC=CC3=C2C=CC=C3N(C)C)(=O)=O
Compound: p-aminodiphenylamine
SMILES: Nc1ccc(Nc2ccccc2)cc1
Compound: cromoglycate(2-)
SMILES: OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O
Compound: lymecycline
SMILES: [H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C
Compound: 4-(5-carboxypentanamido)antipyrine
SMILES: Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C
Compound: adipamic acid
SMILES: NC(=O)CCCCC(O)=O
Compound: PAL
SMILES: NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(O)=O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O
Compound: N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexylammonium chloride
SMILES: [Cl-].[NH3+]CCCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(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: N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylammonium chloride
SMILES: [Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1
Compound: methyl 8-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}nonanoate
SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O
Compound: alpha-D-GalpNAc-(1->2)-alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Glcp-(1->3)-D-GalNAc-ol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[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
Compound: 2,3,6-trinitrophenol
SMILES: Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: dimethyl sulfate
SMILES: COS(=O)(=O)OC
Compound: diethyl pyrocarbonate
SMILES: CCOC(=O)OC(=O)OCC
Compound: 1,1-dihydroxy-3-ethoxy-2-butanone
SMILES: CCOC(C)C(=O)C(O)O
Compound: N-cyclohexyl-N'-(2-(4-morpholinyl)ethyl)carbodiimide
SMILES: C1CCC(CC1)N=C=NCCN1CCOCC1
Compound: N-methylisatoic anhydride
SMILES: Cn1c2ccccc2c(=O)oc1=O
Compound: (S)-1-(4-bromoacetamidobenzyl)EDTA
SMILES: OC(=O)CN(C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(O)=O)CC(O)=O)CC(O)=O
Compound: EDTA methidiumpropylamide
SMILES: C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O)cc2)c2cc(N)ccc2c2ccc(N)cc12
Compound: sulfachloropyridazine
SMILES: C=1(C=CC(=CC1)N)S(NC=2C=CC(=NN2)Cl)(=O)=O
Compound: hexyl isocyanate
SMILES: CCCCCCN=C=O
Compound: 6-methyleugenol
SMILES: COc1cc(CC=C)cc(C)c1O
Compound: N(2)-(2,4-dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide
SMILES: Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1
Compound: polymyxin B2
SMILES: CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
Compound: colistin A
SMILES: CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
Compound: 3,3,5-trimethylcyclohexanol
SMILES: CC1CC(O)CC(C)(C)C1
Compound: oxolinate
SMILES: CCn1cc(C([O-])=O)c(=O)c2cc3OCOc3cc12
Compound: penotonium bromide
SMILES: [Br-].CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
Compound: penotonium cation
SMILES: CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
Compound: 2-cyanocinnamic acid
SMILES: [H]C(=Cc1ccccc1C#N)C(O)=O
Compound: 2-cyanocinnamate
SMILES: [H]C(=Cc1ccccc1C#N)C([O-])=O
Compound: homofenazine
SMILES: OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
Compound: 5-methyleugenol
SMILES: COc1cc(CC=C)c(C)cc1O
Compound: 3-methyleugenol
SMILES: COc1c(O)ccc(CC=C)c1C
Compound: 4-allyl-2-isopropoxyphenol
SMILES: CC(C)Oc1cc(CC=C)ccc1O
Compound: 6-methylisoeugenol
SMILES: COc1cc(C=CC)cc(C)c1O
Compound: 5-methylisoeugenol
SMILES: COc1cc(C=CC)c(C)cc1O
Compound: 3-methylisoeugenol
SMILES: COc1c(O)ccc(C=CC)c1C
Compound: 2-isopropoxy-4-propenylphenol
SMILES: CC=Cc1ccc(O)c(OC(C)C)c1
Compound: alpha-D-glucosyl-(1->2)-D-mannose
SMILES: OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: 3,5,6-trimethyleugenol
SMILES: COc1c(C)c(CC=C)c(C)c(C)c1O
Compound: tetrachlorophthalic anhydride
SMILES: Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl
Compound: 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione
SMILES: N1(C(N(C(N(C1=O)CCCCCCN=C=O)=O)CCCCCCN=C=O)=O)CCCCCCN=C=O
Compound: 9,9,9-trimethylisoeugenol
SMILES: COc1cc(ccc1O)\C=C\C(C)(C)C
Compound: 1,3,5-tris(6-isocyanatohexyl)biuret
SMILES: N(CCCCCCNC(N(C(NCCCCCCN=C=O)=O)CCCCCCN=C=O)=O)=C=O
Compound: (7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene
SMILES: CC(=C)[C@@H]1CC=C(C)C2(CO2)C1
Compound: (4S)-4-isopropenyl-1-methyl-2-methylene-7-oxabicyclo[4.1.0]heptane
SMILES: CC(=C)[C@@H]1CC2OC2(C)C(=C)C1
Compound: 5,6-dimethyl-3-pentadecylcatechol
SMILES: CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O
Compound: 4,5,6-trimethyl-3-pentadecylcatechol
SMILES: CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O
Compound: 3-pentadecylcatechol
SMILES: CCCCCCCCCCCCCCCc1cccc(O)c1O
Compound: 3-heptadecylcatechol
SMILES: CCCCCCCCCCCCCCCCCc1cccc(O)c1O
Compound: 3-heptadecylveratrole
SMILES: CCCCCCCCCCCCCCCCCc1cccc(OC)c1OC
Compound: veratrole
SMILES: COc1ccccc1OC
Compound: clopenthixol
SMILES: [H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12
Compound: metofenazate
SMILES: COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Compound: pacatal
SMILES: CN1CCC(CC1)CN1c2ccccc2Sc2ccccc12
Compound: perazine
SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1
Compound: thiopropazate
SMILES: CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Compound: thioproperazine
SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1
Compound: 2-iodobenzoate
SMILES: [O-]C(=O)c1ccccc1I
Compound: thiosalicylic acid
SMILES: OC(=O)c1ccccc1S
Compound: fosinopril(1-)
SMILES: [H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1
Compound: thiosalicylate(1-)
SMILES: [O-]C(=O)c1ccccc1S
Compound: O-methylsalicylate
SMILES: COc1ccccc1C([O-])=O
Compound: mono(p-azobenzenearsonic acid)-L-tyrosylglycerophosphorylethanolamine
SMILES: N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO
Compound: 5-chlorosalicylate
SMILES: Oc1ccc(Cl)cc1C([O-])=O
Compound: 4-isocyanato-4'-methyldiphenylmethane
SMILES: Cc1ccc(Cc2ccc(cc2)N=C=O)cc1
Compound: 1-isocyanatomethyl-1,3,3-trimethylcyclohexane
SMILES: CC1(C)CCCC(C)(CN=C=O)C1
Compound: (8xi)-cinchonan
SMILES: C=C[C@H]1C[N@@]2CC[C@H]1CC2Cc1ccnc2ccccc12
Compound: (8S)-cinchonan
SMILES: [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)Cc1ccnc2ccccc12
Compound: phanquone
SMILES: O=C1C(=O)c2ncccc2-c2cccnc12
Compound: 3-chloromethyl-5,5-dimethylbutyrolactone
SMILES: CC1(C)CC(CCl)C(=O)O1
Compound: 3-bromomethyl-5,5-dimethylbutyrolactone
SMILES: CC1(C)CC(CBr)C(=O)O1
Compound: 3-mesyloxymethyl-5,5-dimethylbutyrolactone
SMILES: CC1(C)CC(COS(C)(=O)=O)C(=O)O1
Compound: 3-tosyloxymethyl-5,5-dimethylbutyrolactone
SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O
Compound: 3-[(4-methoxyphenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone
SMILES: COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O
Compound: 3-[(phenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone
SMILES: CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1
Compound: 3-[(4-chlorophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone
SMILES: CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1
Compound: 3-[(4-nitrophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone
SMILES: CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1
Compound: 3-thiocyanatomethyl-5,5-dimethylbutyrolactone
SMILES: CC1(C)CC(CSC#N)C(=O)O1
Compound: (4R,7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]octane
SMILES: C[C@@H]1CC[C@H](CC11CO1)C(C)=C
Compound: (1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane
SMILES: C[C@@H]1CC[C@H](CC1=C)C(C)=C
Compound: 6-isopropyl-1-oxaspiro[2.5]octane
SMILES: CC(C)C1CCC2(CC1)CO2
Compound: 4-isopropyl-1-methylenecyclohexane
SMILES: CC(C)C1CCC(=C)CC1
Compound: (+)-trans-2-menthene
SMILES: C[C@@H]1CC[C@H](C=C1)C(C)C
Compound: beta-terpinene
SMILES: CC(C)C1=CCC(=C)CC1
Compound: (Z)-2-methyl-6-methyleneoct-4-ene
SMILES: CCC(=C)\C=C/CC(C)C
Compound: balsalazide disodium
SMILES: O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O
Compound: balsalazide(2-)
SMILES: Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O
Compound: bambuterol hydrochloride
SMILES: Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C
Compound: nonaethylene glycol monomethyl ether
SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCO
Compound: benzphetamine hydrochloride
SMILES: [Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1
Compound: betazole
SMILES: NCCc1cc[nH]n1
Compound: biperiden hydrochloride
SMILES: [Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1
Compound: bivalirudin
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O
Compound: bromfenac(1-)
SMILES: Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1
Compound: bromfenac sodium salt sesquihydrate
SMILES: O.O.O.[Na+].[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1
Compound: bromazine
SMILES: CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
Compound: bromazine hydrochloride
SMILES: [Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1
Compound: (R)-bambuterol
SMILES: CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C
Compound: (S)-bambuterol
SMILES: CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C
Compound: (R)-bambuterol hydrochloride
SMILES: Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C
Compound: (S)-bambuterol hydrochloride
SMILES: Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C
Compound: (R)-bevantolol
SMILES: COc1ccc(CCNC[C@@H](O)COc2cccc(C)c2)cc1OC
Compound: (S)-bevantolol
SMILES: COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC
Compound: (R)-bevantolol hydrochloride
SMILES: [Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC
Compound: (S)-bevantolol hydrochloride
SMILES: [Cl-].COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC
Compound: (R)-bitolterol
SMILES: Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)CNC(C)(C)C
Compound: (S)-bitolterol
SMILES: Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)CNC(C)(C)C
Compound: (R)-bitolterol mesylate
SMILES: CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)C[NH2+]C(C)(C)C
Compound: (S)-bitolterol mesylate
SMILES: CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)C[NH2+]C(C)(C)C
Compound: 2-iminio-3-(indol-3-yl)propanoate
SMILES: [O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12
Compound: 2-iminio-3-(7-chloroindol-3-yl)propionate
SMILES: [O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12
Compound: 7-chloro-alpha,beta-didehydrotryptophan
SMILES: N\C(=C/c1c[nH]c2c(Cl)cccc12)C(O)=O
Compound: dichlorochromopyrrolic acid
SMILES: OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12
Compound: dichlorochromopyrrolate
SMILES: [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12
Compound: calcium acetate monohydrate
SMILES: O.[Ca++].CC([O-])=O.CC([O-])=O
Compound: Ineketone
SMILES: CC1(C)CCC[C@@H]2[C@]1(O)CC(=O)C1=C[C@@](C)(C[C@H](O)[C@@]21C)C=C
Compound: (2xi)-D-gluco-heptonate
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O
Compound: (2xi)-D-gluco-heptonic acid
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O
Compound: carbetocin
SMILES: [H][C@]1(NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
Compound: carboprost(1-)
SMILES: CCCCC[C@](C)(O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O
Compound: (R)-carprofen
SMILES: C[C@@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21
Compound: (S)-carprofen
SMILES: C[C@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: cefotiam hexetil ester
SMILES: [H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]
Compound: alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: cefpiramide
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C(O)=O
Compound: cefpiramide(1-)
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: cephapirin(1-)
SMILES: [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O
Compound: beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: ceruletide
SMILES: [H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Compound: ingenol
SMILES: [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@]1([H])C2(C)C
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Gal-p-(1->4)-beta-D-Glcp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: ceruletide diethylamine
SMILES: CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Compound: cetrorelix
SMILES: CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)O)O)O)[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O
Compound: N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
Compound: mellitic acid hexaanion
SMILES: [O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O
Compound: Ingenol 3,20-dibenzoate
SMILES: C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=C[C@@]14C3=O)C2(C)C
Compound: PCM 2477 oligosaccharide
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[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]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: PCM 2476 oligosaccharide
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[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]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: methoxy mycolic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O
Compound: keto mycolic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O
Compound: alpha-mycolic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(O)=O
Compound: 4-(18,20-dihydroxy-26-methoxy-25-methyloctacosyl)phenyl 3,6-di-O-methyl-beta-D-Glc-(1->4)-2,3-di-O-methyl-alpha-L-Rha-(1->2)-3-O-methyl-alpha-L-Rha
SMILES: CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1
Compound: phenolic phthiocerol
SMILES: CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1
Compound: phthiocerol A
SMILES: CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC
Compound: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-ManpOMe
SMILES: O1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC)O[C@H]2O[C@@H]([C@H]([C@@H]([C@@H]2OC)O)NC([C@H](CCO)O)=O)C)O)NC([C@H](CCO)O)=O)C
Compound: flucofuron
SMILES: FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl
Compound: (R)-bendroflumethiazide
SMILES: NS(=O)(=O)c1cc2c(N[C@@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F
Compound: (S)-bendroflumethiazide
SMILES: NS(=O)(=O)c1cc2c(N[C@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F
Compound: 5-amino-2-chlorobenzotrifluoride
SMILES: C=1C(=C(C=CC1N)Cl)C(F)(F)F
Compound: sulcofuron
SMILES: OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
Compound: sulcofuron-sodium
SMILES: [Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
Compound: sulcofuronate
SMILES: [O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
SMILES: OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[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]1O
Compound: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp
SMILES: OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[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]1O
Compound: (R)-betaxolol
SMILES: CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1
Compound: (S)-betaxolol
SMILES: CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1
Compound: (R)-betaxolol hydrochloride
SMILES: [Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1
Compound: (S)-betaxolol hydrochloride
SMILES: [Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1
Compound: alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp-4P
SMILES: [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylo-hexp-(1->3)-beta-L-Xylp
SMILES: COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO
Compound: (R)-bethanechol
SMILES: C[C@H](C[N+](C)(C)C)OC(N)=O
Compound: (S)-bethanechol
SMILES: C[C@@H](C[N+](C)(C)C)OC(N)=O
Compound: (R)-bethanechol chloride
SMILES: [Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O
Compound: (S)-bethanechol chloride
SMILES: [Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O
Compound: palmitelaidic acid
SMILES: CCCCCC\C=C\CCCCCCCC(O)=O
Compound: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp
SMILES: CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O
Compound: dexbrompheniramine
SMILES: CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
Compound: 2-hydroxymyristic acid
SMILES: CCCCCCCCCCCCC(O)C(O)=O
Compound: gamma-D-glutamyl-meso-diaminopimelic acid
SMILES: N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
Compound: 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-Me-L-Manp2Me-(1->3)-Fucp
SMILES: COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O
Compound: dexbrompheniramine maleate
SMILES: OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
Compound: methyl L-xylopyranoside
SMILES: COC1OC[C@H](O)[C@@H](O)[C@@H]1O
Compound: L-xylopyranose
SMILES: O[C@H]1COC(O)[C@@H](O)[C@@H]1O
Compound: D-quinovosamine
SMILES: C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: N-acetyl-D-quinovosamine
SMILES: C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
Compound: 2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-N-acetyl-D-quinovosamine
SMILES: C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O
Compound: alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-alpha-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: E. coli strain F470 LPS core oligosaccharide 1
SMILES: [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[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]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]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-tyvelopyranosyl-(1->3)-alpha-D-mannopyranose
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O
Compound: (R)-butaconazole
SMILES: Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
Compound: (S)-butoconazole
SMILES: Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
Compound: (R)-butoconazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
Compound: (S)-butoconazole nitrate
SMILES: O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
Compound: alpha-Kdo-(2->8)-alpha-Kdo
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO[C@@]1(C[C@@H](O)[C@@H](O)[C@]([H])(O1)[C@H](O)CO)C(O)=O
Compound: alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Gal-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-glycero-alpha-D-manno-Hep-(1->7)]-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-D-manno-Hep
SMILES: [H][C@@]1(OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@]([H])([C@@H](O)CO[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[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]4NC(C)=O)[C@H]3O)[C@@H]2O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[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: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[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: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-4-(3-deoxy-L-glycero-tetronoyl)amino-4,6-dideoxy-D-mannose-(1->2)-alpha-4-(3-deoxy-L-glycero-tetronoyl)-amino-4,6-dideoxy-D-mannose
SMILES: C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO
Compound: alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: (R)-bromazine
SMILES: CN(C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1
Compound: (S)-bromazine
SMILES: CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1
Compound: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: (R)-bromazine hydrochloride
SMILES: [Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1
Compound: (S)-bromazine hydrochloride
SMILES: [Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1
Compound: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO
Compound: beta-D-GlcpNAc-(1->3)-[alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)]-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: E. coli strain F576 LPS core oligosaccharide
SMILES: [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: insulin (human)
SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC3=CC=CC=C3)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CC(N)=O)C(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC
Compound: alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: indan-5-ol
SMILES: Oc1ccc2CCCc2c1
Compound: alpha-L-Rhap-(1->3)-alpha-L-2-deoxy-Rhap-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O
Compound: alpha-D-Galp-(1->4)-beta-D-Galp
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: N-acetyl-4-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutamine
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O
Compound: E. coli strain F653 LPS core oligosaccharide 1
SMILES: [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[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]5N)[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]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: N-acetyl-D-galactosamine-6-phosphocholine
SMILES: CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O
Compound: E. coli strain F2513 LPS core oligosaccharide
SMILES: [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[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]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]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[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[C@H]1O
Compound: Salmonella enterica sv. Minnesota LPS core oligosaccharide
SMILES: [H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[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]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[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
Compound: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[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](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O
Compound: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O
Compound: 4,6-dideoxy-4-(2-methoxypropionamido)-3-C,2-O-dimethyl-L-mannopyranosyl-(1->3)-L-fucopyranose
SMILES: COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O
Compound: (R)-carbinoxamine
SMILES: CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1
Compound: (S)-carbinoxamine
SMILES: CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1
Compound: Integerrenine
SMILES: CC[C@@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\C=C/NC(=O)[C@H](CC(C)C)NC1=O)c1ccccc1
Compound: (S)-carbinoxamine maleate
SMILES: OC(=O)\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1
Compound: mephedrone
SMILES: CNC(C)C(=O)c1ccc(C)cc1
Compound: 2-aminopropiophenone
SMILES: CC(N)C(=O)c1ccccc1
Compound: (R)-carisoprodol
SMILES: CCC[C@](C)(COC(N)=O)COC(=O)NC(C)C
Compound: 4-methylpropiophenone
SMILES: CCC(=O)c1ccc(C)cc1
Compound: (S)-carisoprodol
SMILES: CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C
Compound: methylamine hydrochloride
SMILES: [Cl-].C[NH3+]
Compound: Integerressine
SMILES: CC(C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\C=C/NC(=O)[C@H](Cc2ccccc2)NC1=O)c1ccccc1
Compound: cefditoren
SMILES: [H][C@]12SCC(\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: alpha-D-Ko-(2->4)-alpha-D-Kdo
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](O[C@]2(O[C@]([H])([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO
Compound: 5,6,7,8-tetrahydrosarcinapterin
SMILES: [H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1
Compound: S-(2-boronoethyl)-L-cysteine
SMILES: N[C@@H](CSCCB(O)O)C(O)=O
Compound: alpha-D-Kdo-(2->4)-alpha-D-Ko
SMILES: [H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO
Compound: alpha-D-Ko
SMILES: [H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO
Compound: cefepime(1+)
SMILES: [H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: Integerrimine
SMILES: C\C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
Compound: 2-hydroxychromene-2-carboxylate
SMILES: OC1(Oc2ccccc2C=C1)C([O-])=O
Compound: (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate
SMILES: Oc1ccccc1\C=C\C(=O)C([O-])=O
Compound: N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
SMILES: N1=CC=CC(CNC(C=2C=C(N=CN2)C(NCC3=CC=CN=C3)=O)=O)=C1
Compound: (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid
SMILES: OC(=O)C(=O)\C=C\c1ccccc1O
Compound: alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 7-(3-methylbut-2-enyl)-L-tryptophan
SMILES: CC(C)=CCc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12
Compound: beta-D-GalpNAc-(1->4)-alpha-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: cefotetan(2-)
SMILES: [H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O
Compound: Integerrine
SMILES: CC(C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\C=C/NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccccc1
Compound: scalarin
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C
Compound: 4,6-(1'-carboxyethylidene)-3-O-methyl-beta-D-glucopyranose
SMILES: CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@@](C)(O[C@@H]12)C(O)=O
Compound: 2,4-di-O-methyl-alpha-L-fucopyranose
SMILES: CO[C@@H]1[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]1O
Compound: 4-O-methyl-alpha-L-rhamnopyranosyl-(1->4)-2-O-methyl-alpha-L-fucopyranose
SMILES: CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]2O)[C@H](O)[C@@H]1O
Compound: scalarane
SMILES: CC1CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@@]23C)C1C
Compound: 4-O-methyl-alpha-L-rhamnopyranose
SMILES: CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: 4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranose
SMILES: CO[C@@H]1[C@@H](O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O
Compound: 4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose
SMILES: CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: GPL-8
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O
Compound: GPL-4
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O