MonarchInit/C3PO huggingface dataset:
Compound: estrone 3-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]
Compound: N-acetyl-alpha-D-muramoyl-L-alanine
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O
Compound: 7-methyladenine
SMILES: Cn1cnc2ncnc(N)c12
Compound: prostaglandin F2beta
SMILES: [C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\CCCC(O)=O
Compound: 3-aminophenol
SMILES: Nc1cccc(O)c1
Compound: mechlorethamine
SMILES: CN(CCCl)CCCl
Compound: sakuranetin
SMILES: COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1
Compound: angelicin
SMILES: O=c1ccc2ccc3occc3c2o1
Compound: adonitoxin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O
Compound: 3'-AMP
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O
Compound: laetisaric acid
SMILES: CCCCC\C=C/C\C=C/[C@H](O)CCCCCCC(O)=O
Compound: (25R)-5beta-spirostan-3beta-ol
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2
Compound: vitamin D2
SMILES: [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: (E)-hexadec-2-enoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (-)-abscisic acid
SMILES: CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
Compound: ammonium
SMILES: [H][N+]([H])([H])[H]
Compound: N-acetyl-L-cysteine
SMILES: CC(=O)N[C@@H](CS)C(O)=O
Compound: calciol
SMILES: [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C
Compound: docosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=O
Compound: CDP-alpha-D-glucose
SMILES: C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)O)(=O)O
Compound: N-acetyl-7-O-acetylneuraminate
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C([O-])=O
Compound: nojirimycin
SMILES: OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: theobromine
SMILES: Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Compound: (5-oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acid
SMILES: OC(=O)CC1(OC(=O)C=C1)S(O)(=O)=O
Compound: gramine
SMILES: C1(=CNC2=C1C=CC=C2)CN(C)C
Compound: N-methyl-N-picrylnitramine
SMILES: CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Compound: (9S,10S)-9,10-dihydrophenanthrene-9,10-diol
SMILES: O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12
Compound: 5alpha-pregnane-3,20-dione
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: fagaronine
SMILES: COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O
Compound: 2-methoxy-17beta-estradiol
SMILES: [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21
Compound: cobinamide
SMILES: C=12C(=C3[N+]4=C(C=C5[N+]6=C(C(=C7N8[C@]([C@@H]([C@]7(CCC(NC[C@@H](C)O)=O)C)CC(N)=O)([C@]([N+]1[Co-3]846)([C@]([C@@H]2CCC(=O)N)(CC(=O)N)C)C)[H])C)[C@H](C5(C)C)CCC(=O)N)[C@H]([C@@]3(CC(=O)N)C)CCC(=O)N)C
Compound: 3,6-dichloro-cis-cyclohexa-3,5-diene-1,2-diol
SMILES: O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl
Compound: 3-methyl-cis,cis-muconic acid
SMILES: CC(\C=C/C(O)=O)=C\C(O)=O
Compound: 1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene
SMILES: Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1
Compound: astemizole
SMILES: COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Compound: trans-3-chloroprop-2-en-1-ol
SMILES: OC\C=C\Cl
Compound: phenoxyacetyl-CoA
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)COc1ccccc1
Compound: cis-3-chloroprop-2-en-1-ol
SMILES: OC\C=C/Cl
Compound: N'-phosphoguanidinoethyl methyl hydrogen phosphate
SMILES: COP(O)(=O)OCCNC(=N)NP(O)(O)=O
Compound: N,N-dimethyltryptamine
SMILES: CN(C)CCc1c[nH]c2ccccc12
Compound: astragaloside III
SMILES: [H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@H](CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: biphenyl-2,2'-diol
SMILES: C1(C2=CC=CC=C2O)=CC=CC=C1O
Compound: ampicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O
Compound: (R)-propane-1,2-diol
SMILES: C[C@@H](O)CO
Compound: strychnine
SMILES: [H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]
Compound: (1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol
SMILES: O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1
Compound: 2,5-dichloro-2,5-cyclohexadiene-1,4-diol
SMILES: C1(=CC(C(=CC1O)Cl)O)Cl
Compound: 2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate
SMILES: CC(C)C(=O)\C=C/C(/C([O-])=O)=C(/O)C([O-])=O
Compound: (2E,4Z)-6-(4-chlorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
SMILES: OC(=O)C(\O)=C/C=C\C(=O)c1ccc(Cl)cc1
Compound: 4'-chlorobiphenyl-2,3-diol
SMILES: Oc1cccc(-c2ccc(Cl)cc2)c1O
Compound: Astrasieversianin XVI
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)C([C@@H](O)C[C@@]5(C)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(C)O)[C@H](O)[C@H](O)[C@H]1O
Compound: cis-3-ethenylcyclohexa-3,5-diene-1,2-diol
SMILES: C=1(C(C(C=CC1)O)O)C=C
Compound: gentianine
SMILES: C=Cc1cncc2C(=O)OCCc12
Compound: (S)-1,2-epoxypropane
SMILES: [H][C@]1(C)CO1
Compound: (R)-1,2-epoxypropane
SMILES: [H][C@@]1(C)CO1
Compound: anabasine
SMILES: C1CCC(NC1)c1cccnc1
Compound: abietic acid
SMILES: [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C
Compound: 2,4,5-trichlorocyclohexa-2,5-dien-1-ol
SMILES: OC1C=C(Cl)C(Cl)C=C1Cl
Compound: trans-astringin
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid
SMILES: OC(=O)C(\O)=C/C=C\C(=O)Oc1ccccc1O
Compound: 2-hydroxychromene-2-carboxylic acid
SMILES: OC(=O)C1(O)Oc2ccccc2C=C1
Compound: cis-acetylacrylic acid
SMILES: CC(=O)\C=C/C(O)=O
Compound: beta-D-hamamelose
SMILES: OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O
Compound: 2,4-dichlorobenzoate
SMILES: [O-]C(=O)c1ccc(Cl)cc1Cl
Compound: pinocarvone
SMILES: CC1(C)C2CC1C(=C)C(=O)C2
Compound: 2'-deoxyinosine
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O
Compound: trans-2-oxohex-4-enoic acid
SMILES: C\C=C\CC(=O)C(O)=O
Compound: N-acetyl-9-O-acetylneuraminate
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)COC(C)=O
Compound: (+)-Luguine
SMILES: O[C@@H]1Cc2cc3OCOc3cc2-c2ncc3c4OCOc4ccc3c12
Compound: Astrocasine
SMILES: CN1CCCCC1[C@H]1CC[C@H]2N(C1)C(=O)C=Cc1ccccc21
Compound: (2E,4E)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate
SMILES: O\C(C([O-])=O)=C(Cl)/C=C\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
Compound: (3R)-3-isopropenyl-6-oxoheptanoate
SMILES: CC(=C)[C@H](CCC(C)=O)CC([O-])=O
Compound: (S)-propane-1,2-diol
SMILES: C[C@H](O)CO
Compound: L-citramalic acid
SMILES: C[C@](O)(CC(O)=O)C(O)=O
Compound: (3R)-3-isopropenyl-6-oxoheptanoyl-CoA
SMILES: CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C
Compound: N-acetyl-4-O-acetylneuraminate
SMILES: [H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: ceftriaxone
SMILES: [H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: N(tele)-methylhistamine
SMILES: Cn1cnc(CCN)c1
Compound: Astrophylline
SMILES: O=C(\C=C/c1ccccc1)N1CCC[C@H](C1)C1CCCCN1
Compound: 2'-aminobiphenyl-2,3-diol
SMILES: C=1(C(=CC=CC1)N)C=2C(=C(C=CC2)O)O
Compound: cyasterone
SMILES: [H][C@@]1(C[C@@H](O)[C@](C)(O)[C@@]2([H])CC[C@@]3(O)C4=CC(=O)[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]23C)[C@@H](C)OC(=O)[C@H]1C
Compound: fusidic acid
SMILES: [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C
Compound: cordycepin
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O
Compound: arginine
SMILES: NC(CCCNC(N)=N)C(O)=O
Compound: nonanoic acid
SMILES: CCCCCCCCC(O)=O
Compound: Atalanine
SMILES: COc1cc(O)c2c(c1)n(C)c1c(O)c(Oc3cccc4c3n(C)c3c5[C@H](O)[C@H](Oc5cc(O)c3c4=O)C(C)C)ccc1c2=O
Compound: neral
SMILES: CC(C)=CCC\C(C)=C/C=O
Compound: N-benzyladenine
SMILES: C(Nc1ncnc2[nH]cnc12)c1ccccc1
Compound: (-)-stercobilin
SMILES: CC[C@H]1[C@H](Cc2[nH]c(\C=C3/N=C(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)C(C)=C/3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@@H]1C
Compound: 4-methyl-3-oxopentanoic acid
SMILES: CC(C)C(=O)CC(O)=O
Compound: N-glycoloylneuraminate
SMILES: [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: urobilinogen
SMILES: CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C
Compound: trans-1,2-dichloroethene
SMILES: Cl\C=C\Cl
Compound: glucobrassicin
SMILES: OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Atalaphylline
SMILES: CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O
Compound: phosphinic acid
SMILES: [H]OP([H])([H])=O
Compound: (R)-pantothenate
SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O
Compound: atenolol
SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
Compound: alpha-D-glucose 1-phosphate
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: O-beta-D-glucosyl-cis-zeatin
SMILES: C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\CNc1ncnc2[nH]cnc12
Compound: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate
SMILES: [H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O
Compound: maleamic acid
SMILES: NC(=O)\C=C/C(O)=O
Compound: Athamantin
SMILES: CC(C)CC(=O)O[C@H]1[C@H](Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C
Compound: D-mannosyl undecaprenyl phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: D-glyceraldehyde 3-phosphate
SMILES: [H]C(=O)[C@H](O)COP(O)(O)=O
Compound: pyridine-3,4-diol
SMILES: Oc1ccncc1O
Compound: 3,4-dihydroxyphenylpyruvate
SMILES: Oc1ccc(CC(=O)C([O-])=O)cc1O
Compound: lipid IVA
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O
Compound: Atheroline
SMILES: COc1cc-2c(cc1O)C(=O)c1nccc3cc(OC)c(OC)c-2c13
Compound: alpha-pinene oxide
SMILES: CC1(C)C2CC3OC3(C)C1C2
Compound: L-mimosine
SMILES: C1=C(C(C=CN1C[C@@H](C(O)=O)N)=O)O
Compound: 1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one
SMILES: CC1(C)OC2(C)CCC1CC(=O)O2
Compound: phthalic acid
SMILES: OC(=O)c1ccccc1C(O)=O
Compound: 3-deoxy-D-glycero-hexo-2,5-diulosonate
SMILES: OCC(=O)[C@@H](O)CC(=O)C([O-])=O
Compound: L-ascorbic acid
SMILES: [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO
Compound: 3''-adenylylstreptomycin
SMILES: CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N
Compound: athyriol
SMILES: COc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O
Compound: synephrine
SMILES: CNCC(O)c1ccc(O)cc1
Compound: N-methyl-L-glutamate(1-)
SMILES: C[NH2+][C@@H](CCC([O-])=O)C([O-])=O
Compound: 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid
SMILES: [H]C(C([H])=C(O)C(O)=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]
Compound: atisine
SMILES: C1CC[C@]2(CN3CCOC3([C@]41[C@]5([C@@]6(CC[C@@]42[H])CC[C@@H](C5)C([C@H]6O)=C)[H])[H])C
Compound: D-2-aminohexano-6-lactam
SMILES: N[C@@H]1CCCCNC1=O
Compound: nocardicin E
SMILES: O\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1
Compound: homoisocitric acid
SMILES: OC(C(CCC(O)=O)C(O)=O)C(O)=O
Compound: 24-methylidenelophenol
SMILES: C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]
Compound: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol
SMILES: CC(C)(C)NCC(O)COc1cccc2C(O)CCCc12
Compound: atorvastatin calcium trihydrate
SMILES: O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O
Compound: (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one
SMILES: CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12
Compound: alpha-D-GlcpNAc-(1->2)-[alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate
SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNc1ccccc1C(O)=O
Compound: 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine
SMILES: Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)n1
Compound: 5-hydroxyuracil
SMILES: Oc1c[nH]c(=O)[nH]c1=O
Compound: 6-dehydrotestosterone
SMILES: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
Compound: methanophenazine
SMILES: CC(CCOc1ccc2nc3ccccc3nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Compound: (2E,4Z)-deca-2,4-dienoyl-CoA
SMILES: CCCCC\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: oxidonitrogen(1+)
SMILES: N#[O+]
Compound: 2-acetamido-5-oxopentanoate
SMILES: CC(=O)N[C@@H](CCC=O)C([O-])=O
Compound: dioxouranium(1+)
SMILES: O=[U+]=O
Compound: arsenate(3-)
SMILES: [O-][As](=O)([O-])[O-]
Compound: trans-dec-3-enoyl-CoA
SMILES: CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: cytosine glycol
SMILES: NC1=NC(=O)NC(O)C1O
Compound: thymine glycol
SMILES: CC1(O)C(O)NC(=O)NC1=O
Compound: 2-chlorooxirane
SMILES: ClC1CO1
Compound: Atractyloside
SMILES: O=C([C@H]1[C@@]2([C@]([C@]3([C@@]4([C@H](C(=C)[C@@H](C4)CC3)O)CC2)[H])(C[C@H](O[C@H]5[C@@H]([C@H]([C@H](OS([O-])(=O)=O)[C@H](O5)CO)OS(=O)([O-])=O)OC(CC(C)C)=O)C1)C)[H])O.[K+].[K+]
Compound: 2,3-didehydrosparteine
SMILES: [H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2C=CCC[C@]12[H]
Compound: N-acetyl-1,4-benzoquinone imine
SMILES: CC(=O)N=C1C=CC(=O)C=C1
Compound: dextrorphan
SMILES: [H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12
Compound: desloratadine
SMILES: Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1
Compound: pyridine N-oxide
SMILES: [O-][n+]1ccccc1
Compound: trifluoroacetyl chloride
SMILES: FC(F)(F)C(Cl)=O
Compound: atracurium
SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
Compound: cis-dec-4-enoyl-CoA
SMILES: CCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 2-methyl-1-hydroxybutylthiamine diphosphate
SMILES: CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
Compound: 3-methyl-1-hydroxybutylthiamine diphosphate
SMILES: CC(C)CC(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
Compound: 4-carboxy-1-hydroxybutylthiamine diphosphate
SMILES: Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1
Compound: 2,6-diamino-5-formamido-4-hydroxypyrimidine
SMILES: [H]N([H])C1=NC(=O)C([H])(N([H])C([H])=O)C(=N1)N([H])[H]
Compound: 1H-imidazo[2,1-i]purine
SMILES: c1cn2cnc3nc[nH]c3c2n1
Compound: 3,N(4)-ethenocytosine
SMILES: O=c1[nH]ccc2nccn12
Compound: benzene-1,2,4-triamine
SMILES: Nc1ccc(N)c(N)c1
Compound: periodic acid
SMILES: [H]OI(=O)(=O)=O
Compound: atracurium besylate
SMILES: [O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
Compound: orthoperiodic acid
SMILES: OI(O)(O)(O)(O)=O
Compound: eptifibatide
SMILES: [H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCNC(N)=N)NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(N)=O
Compound: hydrogenperoxide(1-)
SMILES: [H]O[O-]
Compound: phosphinate
SMILES: [H]P([H])([O-])=O
Compound: Aucuparin
SMILES: COc1cc(cc(OC)c1O)-c1ccccc1
Compound: diphosphonic acid
SMILES: [H]P(O)(=O)OP([H])(O)=O
Compound: dithionic acid
SMILES: [H]OS(=O)(=O)S(=O)(=O)O[H]
Compound: dithionate(2-)
SMILES: [O-]S(=O)(=O)S([O-])(=O)=O
Compound: Aurachin D
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(C)[nH]c2ccccc2c1=O
Compound: trithionic acid
SMILES: [H]OS(=O)(=O)SS(=O)(=O)O[H]
Compound: disulfuric acid
SMILES: [H]OS(=O)(=O)OS(=O)(=O)O[H]
Compound: sulfinic acid
SMILES: [H]S(O)=O
Compound: sulfonic acid
SMILES: [H]S(O)(=O)=O
Compound: 3-hydroxy-2-methylquinolin-4(1H)-one
SMILES: Cc1[nH]c2ccccc2c(=O)c1O
Compound: selenonic acid
SMILES: [H]O[Se]([H])(=O)=O
Compound: seleninic acid
SMILES: [H]O[Se]([H])=O
Compound: auranofin
SMILES: CC[P+](CC)(CC)[Au-]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
Compound: perchloric acid
SMILES: [H]OCl(=O)(=O)=O
Compound: bromate
SMILES: [O-]Br(=O)=O
Compound: iodate
SMILES: [O-]I(=O)=O
Compound: orthoperiodate(5-)
SMILES: [O-]I([O-])([O-])([O-])([O-])=O
Compound: Aurantinidin
SMILES: Oc1ccc(cc1)-c1[o+]c2cc(O)c(O)c(O)c2cc1O
Compound: silicate(4-)
SMILES: [O-][Si]([O-])([O-])[O-]
Compound: arsenite(1-)
SMILES: O[As](O)[O-]
Compound: arsenite(2-)
SMILES: O[As]([O-])[O-]
Compound: hypomanganate
SMILES: [O-][Mn]([O-])([O-])=O
Compound: perbromic acid
SMILES: [H]O[Br](=O)(=O)=O
Compound: perbromate
SMILES: [O-][Br](=O)(=O)=O
Compound: Aurasperone D
SMILES: COc1cc(O)c2c(O)c3c(oc(C)cc3=O)c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1
Compound: disulfite
SMILES: S(S([O-])=O)([O-])(=O)=O
Compound: disulfurous acid
SMILES: [H]OS(=O)S(=O)(=O)O[H]
Compound: dithionous acid
SMILES: OS(=O)S(O)=O
Compound: dihydrogenborate
SMILES: [H]OB([O-])O[H]
Compound: hydrogenborate
SMILES: [H]OB([O-])[O-]
Compound: thiosulfite(2-)
SMILES: [O-]S([S-])=O
Compound: dihydrogenphosphite
SMILES: [H]OP([O-])O[H]
Compound: hydrogenphosphite
SMILES: [H]OP([O-])[O-]
Compound: phosphinous acid
SMILES: [H]OP([H])[H]
Compound: diphosphonate(2-)
SMILES: [H]P([O-])(=O)OP([H])([O-])=O
Compound: hypodiphosphoric acid
SMILES: OP(O)(=O)P(O)(O)=O
Compound: peroxydisulfate
SMILES: [O-]S(=O)(=O)OOS([O-])(=O)=O
Compound: peroxydisulfuric acid
SMILES: OS(=O)(=O)OOS(O)(=O)=O
Compound: selenophosphoric acid
SMILES: OP(O)(O)=[Se]
Compound: Auricularine
SMILES: CN(C)CCc1c([nH]c2ccccc12)[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CCN3C
Compound: peroxynitrate
SMILES: [O-]ON(=O)=O
Compound: peroxynitric acid
SMILES: [H]OON(=O)=O
Compound: oxidonitrate(2.1-) (triplet)
SMILES: [N][O-]
Compound: nitramide
SMILES: [H]N([H])[N+]([O-])=O
Compound: dinitrogen(2+)
SMILES: N#[N++]
Compound: dinitrogen(.1+)
SMILES: N#[N+]
Compound: dinitride(2-)
SMILES: [N-]=[N-]
Compound: dinitride(4-)
SMILES: [N--][N--]
Compound: sulfurothioic O-acid
SMILES: [H]OS(=O)(=S)O[H]
Compound: Auriculine
SMILES: CC(C)=CCc1cc(cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H]1CCN2CCC[C@H]12
Compound: peroxyphosphoric acid
SMILES: OOP(O)(O)=O
Compound: peroxyphosphate
SMILES: [O-]OP([O-])([O-])=O
Compound: peroxydiphosphoric acid
SMILES: OP(O)(=O)OOP(O)(O)=O
Compound: peroxydiphosphate
SMILES: [O-]P([O-])(=O)OOP([O-])([O-])=O
Compound: peroxysulfuric acid
SMILES: [H]OOS(=O)(=O)O[H]
Compound: peroxysulfate(2-)
SMILES: [O-]OS([O-])(=O)=O
Compound: auriculoside
SMILES: COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCc2ccc(O)cc2O1
Compound: thionyl chloride
SMILES: ClS(Cl)=O
Compound: sulfuryl dichloride
SMILES: ClS(Cl)(=O)=O
Compound: disilicic acid
SMILES: O[Si](O)(O)O[Si](O)(O)O
Compound: dihydrogen(.1+)
SMILES: [H][H+]
Compound: dideuterium(.1+)
SMILES: [2H][2H+]
Compound: ditritium(.1+)
SMILES: [3H][3H+]
Compound: diprotium(.1+)
SMILES: [1H][1H+]
Compound: Aurothioglucose
SMILES: OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O
Compound: nitridocarbon(1+)
SMILES: [C+]#N
Compound: methyl
SMILES: [H][C]([H])[H]
Compound: Australine
SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12
Compound: Austrobailignan 1
SMILES: COc1cc(cc2OCOc12)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12
Compound: sodium nitroprusside
SMILES: [Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
Compound: methylazoxymethanol
SMILES: C\[N+]([O-])=N\CO
Compound: dihydridosulfur(.1+)
SMILES: [H][S+][H]
Compound: oxidooxomethyl
SMILES: [O-][C]=O
Compound: hydroxidooxidocarbon(.)
SMILES: [H]O[C]=O
Compound: nitrooxidanyl
SMILES: [O][N+]([O-])=O
Compound: Autumnolide
SMILES: C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@@H](O)[C@@H]3O[C@@H]3[C@@H]12
Compound: nitrosodioxidanyl
SMILES: [O]ON=O
Compound: oxidocarbon(.1+)
SMILES: [C]#[O+]
Compound: oxidocarbon(2+)
SMILES: [C+]#[O+]
Compound: azanediyl (triplet)
SMILES: [N][H]
Compound: avadharidine
SMILES: [H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O
Compound: hydridonitrate(2-)
SMILES: [N--][H]
Compound: hydridonitrate(.1-)
SMILES: [N-][H]
Compound: hydridonitrogen(1+)
SMILES: [N][H+]
Compound: hydridonitrogen(2+)
SMILES: [N++][H]
Compound: Avenacin B-2
SMILES: CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H]2O[C@]22[C@@H]3C[C@@](C)(C=O)[C@H](C[C@]3(C)[C@@H](O)C[C@@]12C)OC(=O)c1ccccc1)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: thiophosgene
SMILES: ClC(Cl)=S
Compound: phenyl isocyanide
SMILES: [C-]#[N+]c1ccccc1
Compound: avenacoside A
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[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](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: dioxygen(2+)
SMILES: [O+]#[O+]
Compound: ditritium oxide
SMILES: [3H]O[3H]
Compound: diprotium oxide
SMILES: [1H]O[1H]
Compound: trioxidocarbonate(.1-)
SMILES: [O]C([O-])=O
Compound: sodium carbonate
SMILES: [Na+].[Na+].[O-]C([O-])=O
Compound: avenacoside B
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[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]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Compound: disilicate(6-)
SMILES: [O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]
Compound: sulfur trioxide
SMILES: O=S(=O)=O
Compound: cyclooctasulfur
SMILES: S1SSSSSSS1
Compound: silane
SMILES: [H][Si]([H])([H])[H]
Compound: Avenanthramide A
SMILES: OC(=O)c1cc(O)ccc1NC(=O)\C=C\c1ccc(O)cc1
Compound: peroxybis(sulfanide)
SMILES: [S-]OO[S-]
Compound: disulfanediolate(2-)
SMILES: [O-]SS[O-]
Compound: trioxidosulfidosulfate(.1-)
SMILES: [O]S([S-])(=O)=O
Compound: disulfide(2-)
SMILES: [S-][S-]
Compound: trisulfide(2-)
SMILES: [S-]S[S-]
Compound: trisulfide(.1-)
SMILES: [S]S[S-]
Compound: Avizafone
SMILES: CN(C(=O)CNC(=O)[C@@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1
Compound: trisulfur(2+)
SMILES: S=[S+]#[S+]
Compound: tetrasulfur(2+)
SMILES: S=[S+][S+]=S
Compound: tetrasulfide(2-)
SMILES: [S-]SS[S-]
Compound: tetrathionate(.3-)
SMILES: [O-][S]([O-])(=O)SSS([O-])(=O)=O
Compound: trioxidosulfate(.1-)
SMILES: [O]S([O-])=O
Compound: tetraoxidosulfate(.1-)
SMILES: [O]S([O-])(=O)=O
Compound: hydroxidotrioxidosulfur(.)
SMILES: [H]OS([O])(=O)=O
Compound: hydroxidooxidosulfur(.)
SMILES: [O]SO
Compound: hydridosulfidodioxygen(.)
SMILES: [H]OO[S]
Compound: axillarin
SMILES: COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O
Compound: (hydridosulfido)dioxygen(.)
SMILES: [H]SO[O]
Compound: trioxidanyl
SMILES: [H]OO[O]
Compound: oxonium
SMILES: [H][O+]([H])[H]
Compound: dichloride(.1-)
SMILES: Cl[Cl-]
Compound: dioxidochlorine(.)
SMILES: O=[Cl]=O
Compound: chlorine trioxide
SMILES: [O]Cl(=O)=O
Compound: trioxidochlorine(1+)
SMILES: O=[Cl+](=O)=O
Compound: dioxidochlorine(1+)
SMILES: O=[Cl+]=O
Compound: dichlorine(.1+)
SMILES: Cl[Cl+]
Compound: azadirachtin A
SMILES: [H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC
Compound: chlorine tetraoxide
SMILES: [O]Cl(=O)(=O)=O
Compound: trihydridonitrogen(.1+)
SMILES: [H][N+]([H])[H]
Compound: trihydridonitrate(.1-)
SMILES: [H][N-]([H])[H]
Compound: dioxidonitrate(.2-)
SMILES: [O-][N][O-]
Compound: dioxidonitrogen(1+)
SMILES: O=[N+]=O
Compound: nitridosulfidocarbon(.)
SMILES: [S]C#N
Compound: isothiofulminic acid
SMILES: S[N+]#[C-]
Compound: azafenidin
SMILES: C1CCC=2N(C1)C(=O)N(N2)C3=CC(=C(C=C3Cl)Cl)OCC#C
Compound: methylium
SMILES: [H][C+]([H])[H]
Compound: methanide
SMILES: [H][C-]([H])[H]
Compound: methaniumyl
SMILES: [H][C+]([H])([H])[H]
Compound: Azafrin
SMILES: CC(\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=C/C=C/C=C(C)/C=C/C(O)=O
Compound: methanuidyl
SMILES: [H][C-]([H])([H])[H]
Compound: nitridoselenidocarbon(.)
SMILES: [Se]C#N
Compound: carbidoselenidonitrate(1-)
SMILES: [Se-][N+]#[C-]
Compound: trinitrogen(.)
SMILES: [N]=[N+]=[N-]
Compound: azaleatin
SMILES: COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
Compound: hexanitride(.1-)
SMILES: [N]=N\N=N\N=[N-]
Compound: nerol
SMILES: C(=C\CO)(\CCC=C(C)C)/C
Compound: (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid
SMILES: CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC(O)=O
Compound: (E)-2-Butenyl-4-methyl-threonine
SMILES: C\C=C\C[C@@H](C)[C@@H](O)[C@H](N)C(O)=O
Compound: azatadine
SMILES: CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12
Compound: 10-deoxymethynolide
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Compound: 11-Methoxy-vinorine
SMILES: COc1ccc2c(c1)N=C1[C@@H]3C[C@@H]4C5[C@H](C[C@@]21[C@@H]5OC(C)=O)N3C\C4=C\C
Compound: 2 -(Butylamido)-4-hydroxybutanoic acid
SMILES: CCCC(=O)NC(CCO)C(O)=O
Compound: 2,3-didehydro-gibberellin A9
SMILES: [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C=CC[C@@]31OC2=O
Compound: 2,6-diamino-7-hydroxy-azelaic acid
SMILES: NC(CCCC(N)C(O)=O)C(O)CC(O)=O
Compound: 2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA
SMILES: CC(C)C(=C)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(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: azatadine maleate
SMILES: OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12
Compound: 2-(Biaryl)carbapenems
SMILES: CC(O)C1C2CC(=C(N2C1=O)C(O)=O)c1ccc(cc1)-c1ccccc1
Compound: 2-Amino-9,10-epoxy-8-oxodecanoic acid
SMILES: C1C(C(CCCCC[C@@H](C(O)=O)N)=O)O1
Compound: 2-heptyl-3-hydroxy-4-quinolone
SMILES: CCCCCCCc1[nH]c2ccccc2c(=O)c1O
Compound: 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA
SMILES: CC(=C)C1CCC(C(O)C1)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: (S)-3,5-dihydroxyphenylglycine
SMILES: C(=O)([C@@H](N)C=1C=C(C=C(C1)O)O)O
Compound: 3-amino-4-hydroxybenzoic acid
SMILES: Nc1cc(ccc1O)C(O)=O
Compound: 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA
SMILES: CC(C)C(=C)CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(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: methyl 3-hydroxypalmitate
SMILES: CCCCCCCCCCCCCC(O)CC(=O)OC
Compound: azathioprine
SMILES: Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O
Compound: 3-Hydroxypropenoate
SMILES: O\C=C\C(O)=O
Compound: 3-Isopropylbut-3-enoyl-CoA
SMILES: CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(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: (S)-4,5-dihydroxypentane-2,3-dione
SMILES: CC(=O)C(=O)[C@@H](O)CO
Compound: 4-Benzyloxybenzyl alcohol
SMILES: OCc1ccc(OCc2ccccc2)cc1
Compound: 4-Hydroxy-3-nitrosobenzamide
SMILES: NC(=O)c1ccc(O)c(c1)N=O
Compound: 4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA
SMILES: CC(=C)C1CCC(C(=O)C1)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: 5-Deoxy-5-aminoshikimic acid
SMILES: N[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
Compound: 5-O-beta-D-mycaminosyltylactone
SMILES: CC[C@H]1C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C
Compound: azelastine
SMILES: CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Compound: 6-Acetophenazine-1-carboxylic acid
SMILES: CC(=O)c1cccc2nc3c(cccc3nc12)C(O)=O
Compound: 6beta,7beta-Dihydroxykaurenoic acid
SMILES: C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(O)=O
Compound: 4',7-dihydroxyflavone
SMILES: Oc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1
Compound: 8,8a-Deoxyoleandolide
SMILES: C[C@H]1C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O
Compound: A47934
SMILES: N[C@@H]1c2ccc(OS(O)(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C(O)=O)c5O)c(Cl)c4)NC1=O)c2
Compound: cethromycin
SMILES: [C@@H]1(O[C@@H]2[C@H](C(=O)[C@H](C(O[C@@H]([C@@]3([C@H](NC(=O)O3)[C@H](C(=O)[C@H](C)C[C@]2(OCC(=C(C4=CC5=C(N=C4)C=CC=C5)[H])[H])C)C)C)CC)=O)C)C)O[C@@H](C[C@@H]([C@H]1O)N(C)C)C
Compound: 3-amino-5-hydroxybenzoic acid
SMILES: Nc1cc(O)cc(c1)C(O)=O
Compound: abietal
SMILES: [H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CCC(=CC3=CC[C@@]12[H])C(C)C
Compound: azelastine hydrochloride
SMILES: Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Compound: abietol
SMILES: [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C
Compound: AminoDAHP
SMILES: NC(CC(=O)C(O)=O)C(O)C(O)COP(O)(O)=O
Compound: AminoDHQ
SMILES: N[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
Compound: 5-amino-5-deoxy-3-dehydroshikimic acid
SMILES: N[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O
Compound: ansamitocin P3
SMILES: [H][C@@]12C[C@@](O)(NC(=O)O1)[C@H](OC)\C=C\C=C(C)\Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@]1([H])[C@@H]2C
Compound: Ansatrienin A
SMILES: CO[C@@H]1CC(=O)NC2=CC(=O)C=C(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)NC(=O)C1CCCCC1)C2=O
Compound: Aphidicol-15-ene
SMILES: CC1=CC[C@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@]31C
Compound: Aphidicol-16-ene
SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]21CCC3=C
Compound: aphidicolan-16beta-ol
SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@@]3(C)O
Compound: Azidopine
SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=N#N
Compound: Avermectin A1a
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
Compound: Avermectin A1a aglycone
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
Compound: Avermectin A1a monosaccharide
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
Compound: Avermectin A1b
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O
Compound: Avermectin A1b aglycone
SMILES: CO[C@H]1[C@H]2OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)C)[C@@H](C)C=C5)OC(=O)[C@H](C=C1C)[C@@]23O
Compound: Avermectin A1b monosaccharide
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O
Compound: Avermectin A2a
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
Compound: Avermectin A2a aglycone
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
Compound: azinphos-methyl
SMILES: COP(=S)(OC)SCn1nnc2ccccc2c1=O
Compound: Avermectin A2a monosaccharide
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
Compound: Avermectin A2b
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@]2(C5)C[C@H](O)[C@H](C)[C@H](O2)C(C)C)[C@]34O)O[C@@H](C)[C@@H]1O
Compound: Avermectin A2b aglycone
SMILES: CO[C@H]1[C@H]2OC\C3=C/C=C/[C@H](C)[C@H](O)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C1C)[C@@]23O
Compound: Avermectin A2b monosaccharide
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@]2(C5)C[C@H](O)[C@H](C)[C@H](O2)C(C)C)[C@]34O)O[C@@H](C)[C@@H]1O
Compound: avermectin B1a
SMILES: CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
Compound: Avermectin B1a aglycone
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
Compound: Avermectin B1a monosaccharide
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
Compound: avermectin B1b
SMILES: [H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O
Compound: Avermectin B1b aglycone
SMILES: CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
Compound: Avermectin B1b monosaccharide
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O
Compound: Avermectin B2a
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
Compound: Avermectin B2a aglycone
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
Compound: Avermectin B2a monosaccharide
SMILES: CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
Compound: Avermectin B2b
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@]2(C5)C[C@H](O)[C@H](C)[C@H](O2)C(C)C)[C@]34O)O[C@@H](C)[C@@H]1O
Compound: Avermectin B2b aglycone
SMILES: CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
Compound: Avermectin B2b monosaccharide
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@]2(C5)C[C@H](O)[C@H](C)[C@H](O2)C(C)C)[C@]34O)O[C@@H](C)[C@@H]1O
Compound: Bis-noryangonin
SMILES: Oc1ccc(cc1)\C=C\c1cc(O)cc(=O)o1
Compound: Streptomyces coelicolor calcium-dependent antibiotic CDA4b
SMILES: CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccc(O)cc1)[C@H](O)C(N)=O)C(C)CC(O)=O
Compound: azithromycin
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: Cembrene
SMILES: CC(C)C1CC\C(C)=C\CC\C(C)=C\C\C=C(C)/C=C/1
Compound: Chlorobiphenyl-desleucyl-vancomycin
SMILES: C[C@@H]1O[C@H](C[C@](C)(NCc2ccc(cc2)-c2ccc(Cl)cc2)[C@@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]3c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1NC(=O)[C@H](NC3=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](NC1=O)C(O)=O
Compound: Chlorobiphenyl-vancomycin
SMILES: CN[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)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2
Compound: chloroeremomycin
SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[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)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2
Compound: azlocillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O
Compound: cyanidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: Cyanidin 3-O-(6-O-para-coumaroyl)glucoside-5-O-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: cyclo(DeltaAla-L-Val)
SMILES: CC(C)[C@@H]1NC(=O)C(=C)NC1=O
Compound: Cycloheptanecarboxylic acid
SMILES: OC(=O)C1CCCCCC1
Compound: Cyclohex-1-enecarboxylic acid
SMILES: C1CCC(=CC1)C(O)=O
Compound: Cyclothialidine
SMILES: C[C@H](NC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@@H]2[C@H](O)CCN2C(=O)C(N)CO)C(=O)N1)C(O)=O
Compound: D-alanyl phosphate
SMILES: C[C@@H](N)C(=O)OP(O)(O)=O
Compound: mycinose
SMILES: [H][C@](C)(O)[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(OC)C=O
Compound: DMG-MINO
SMILES: CN(C)CC(=O)Nc1cc(N(C)C)c2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)c2c1O
Compound: dehydroabietic acid
SMILES: [H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C
Compound: demethyllactenocin
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
Compound: Deoxyanisatin
SMILES: C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12CC(=O)O3
Compound: decyltrimethylammonium bromide
SMILES: [Br-].CCCCCCCCCC[N+](C)(C)C
Compound: epothilone D
SMILES: [H][C@]1(C\C=C(C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1
Compound: Esmeraldic acid
SMILES: CC(O)c1cccc2nc3c(cc4N5c6cccc(C(O)=O)c6Nc6cccc(C(C)c4c3nc12)c56)C(O)=O
Compound: Everninomycin
SMILES: COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)c2c(C)cc(O)cc2O)[C@@H]2OCO[C@@H]42)C(OC)[C@@H](O)C1O[C@@H]1O[C@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@H]3OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O
Compound: ascomycin
SMILES: CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Compound: Fengycin
SMILES: CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1Cc2ccc(OC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC1=O)[C@H](C)O)[C@H](C)CC)cc2
Compound: GE2270A
SMILES: C=1(COC)SC=2C(NC(=O)C3=C(SC(C(NC(=O)C4=CSC(=N4)C=5C=CC(C=6SC=C(N6)C=7OCC(C(N8C(CCC8)C(N)=O)=O)N7)=NC5C=9N=C(SC9)C=%10N=C(C(NC(CNC(C1N2)=O)=O)C(C%11=CC=CC=C%11)O)SC%10)CC(NC)=O)=N3)C)C(C)C
Compound: 5-aminocyclohexa-1,3-diene-1-carboxylic acid
SMILES: C1=C(CC(C=C1)N)C(O)=O
Compound: Gardneral
SMILES: COc1ccc2c3C[C@H]4C(C=O)[C@H]5C[C@H](N4C\C5=C\C)c3[nH]c2c1
Compound: gibberellin A14
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O
Compound: gibberellin A14 aldehyde
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O
Compound: azocyclotin
SMILES: C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1
Compound: gibberellin A15 (diacid form)
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O
Compound: Gibberellin A29-catabolite
SMILES: [C@@]123C[C@](C(C1)=C)(CC[C@]3(C4=CC(C[C@]([C@]4([C@@H]2C(O)=O)[H])(C(O)=O)C)=O)[H])O
Compound: gibberellin A34
SMILES: [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O
Compound: Gibberellin A34-catabolite
SMILES: C[C@@]1([C@H]2[C@H](C(O)=O)[C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C(O)=O
Compound: gibberellin A36
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C=O)C(O)=O
Compound: gibberellin A37
SMILES: [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31COC2=O
Compound: choline phosphate(1-)
SMILES: C[N+](C)(C)CCOP([O-])([O-])=O
Compound: gibberellin A5
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C=CC[C@@]21OC3=O
Compound: gibberellin A51
SMILES: [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C[C@@H](O)C[C@@]31OC2=O
Compound: gibberellin A51-catabolite
SMILES: [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])C2=CC(=O)C[C@@]1(C)C(O)=O
Compound: gibberellin A53 aldehyde
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O
Compound: gibberellin A6
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4C[C@@]21OC3=O
Compound: gibberellin A8-catabolite
SMILES: C[C@@]1([C@H]2[C@H](C(O)=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C(O)=O
Compound: gibberellin A9
SMILES: [H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)CCC[C@@]31OC2=O
Compound: Griseorhodin A
SMILES: COC1=CC(=O)c2c(O)c3C(O)C4(Oc3c(O)c2C1=O)Oc1c(cc2cc(C)oc(=O)c2c1O)C1OC41
Compound: Isoclavulanic acid
SMILES: OC\C=C1\O[C@@H]2CC(=O)N2[C@H]1C(O)=O
Compound: isoformononetin
SMILES: COc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O
Compound: Kaur-16-en-18-al
SMILES: [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C=O)C(=C)C4
Compound: Azukisaponin III
SMILES: C[C@]12CC[C@](C)(C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O
Compound: Kaur-16-en-18-ol
SMILES: C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12
Compound: cladinose
SMILES: [H]C([H])(C=O)[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O
Compound: 3-O-(alpha-L-oleandrosyl)oleandolide
SMILES: CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C
Compound: 3-O-(alpha-L-olivosyl)oleandolide
SMILES: C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O
Compound: L-Pimaric acid
SMILES: CC(C)C1=CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1
Compound: abieta-8(14),12-diene
SMILES: [H][C@]12CC=C(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C
Compound: Liposidomycin B
SMILES: CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(O)(=O)=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O
Compound: kresoxim-methyl
SMILES: CO\N=C(\C(=O)OC)c1ccccc1COc1ccccc1C
Compound: luteoliflavan
SMILES: C1(=CC(O)=C2C(O[C@@H](CC2)C3=CC=C(C(=C3)O)O)=C1)O
Compound: MK826
SMILES: CC(O)C1C2C(C)C(SC3NC(CS3)C(=O)Nc3cccc(c3)C(O)=O)=C(N2C1=O)C(O)=O
Compound: manumycin A
SMILES: CCCC[C@@H](C)\C=C(/C)\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O
Compound: Megalomicin A
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C
Compound: Megalomicin B
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C
Compound: Megalomicin C1
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C
Compound: Megalomicin C2
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C
Compound: Methylstyrylpyron
SMILES: Cc1c(O)cc(\C=C\c2ccc(O)cc2)oc1=O
Compound: methymycin
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O
Compound: Micrococcin
SMILES: C\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O
Compound: Mureidomycin A
SMILES: CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(O)=O)C(=O)NC(C(C)N(C)C(=O)C(N)Cc1cccc(O)c1)C(=O)N\C=C1\C[C@@H](O)[C@@H](O1)n1ccc(=O)[nH]c1=O
Compound: N-(3-(S)-Hydroxybutyryl)homoserine lactone
SMILES: C[C@H](O)CC(=O)NC1CCOC1=O
Compound: N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone
SMILES: CCCCCC\C=C/CCCC(O)CC(=O)N[C@H]1CCOC1=O
Compound: N-(3-oxododecanoyl)homoserine lactone
SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O
Compound: BO 2727
SMILES: [C@@H]1(SC2=C(N3C([C@]([C@]3([C@H]2C)[H])([H])[C@@H](C)O)=O)C(O)=O)CNC(C1)[C@H](O)CCNC.Cl.O
Compound: N-(3-oxohexanoyl)homoserine lactone
SMILES: CCCC(=O)CC(=O)NC1CCOC1=O
Compound: N-butyryl-L-homoserine lactone
SMILES: CCCC(=O)N[C@@H]1CCOC1=O
Compound: N-Heptanoylhomoserine lactone
SMILES: CCCCCCC(=O)N[C@H]1CCOC1=O
Compound: NAC-Diketide
SMILES: CC(=O)NCCSC(=O)CC(=O)\C=C\c1ccc(O)cc1
Compound: Nanchangmycin
SMILES: CO[C@H]1CC[C@@H](O[C@H]2CC(O[C@]3(O[C@H](C[C@@H]3C)C3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)[C@@H]2C)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)\C=C(/C)C(=O)[C@H](C)C[C@H](C)C(O)=O)O2)O[C@H]1C
Compound: Naphthyl dipeptide
SMILES: CN([C@@H](CCCN)C(=O)Nc1ccc2ccccc2c1)C(=O)[C@@H](N)Cc1ccccc1
Compound: narbomycin
SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Compound: BQ 123
SMILES: CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Compound: narbonolide
SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Compound: neoabietadiene
SMILES: [H][C@]12CCC(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)=C(C)C
Compound: Neoabietal
SMILES: CC(C)=C1CC[C@H]2C(CC[C@H]3[C@@](C)(CCC[C@]23C)C=O)=C1
Compound: Neoabietic acid
SMILES: CC(C)=C1CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1
Compound: Neoabietinol
SMILES: CC(C)=C1CC[C@H]2C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)=C1
Compound: neocarzinostatin chromophore
SMILES: CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#C[C@@]3(O[C@@H]3C#C/C=C1\2)[C@H]1COC(=O)O1
Compound: neomethymycin
SMILES: C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Compound: Nosiheptide
SMILES: C\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(COC(=O)C(O)C[C@@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)c4c3C)-c1nc(cs1)C(=O)NC(=C)C(N)=O)[C@@H](C)O
Compound: oleandolide
SMILES: C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O
Compound: Palustradiene
SMILES: CC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
Compound: BQ 485
SMILES: CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Compound: Palustric acid
SMILES: CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)([C@@H]1CC2)C(O)=O
Compound: phospho(1-aminoethyl)(2-carboxypropyl)phosphinic acid
SMILES: C[C@@H](N)P(=O)(C[C@H](C)C(O)=O)OP(O)(O)=O
Compound: pikromycin
SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O