MonarchInit/C3PO huggingface dataset:
Compound: (S)-NADPHX(4-)
SMILES: NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: (R)-NADPHX(4-)
SMILES: NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol hydrochloride
SMILES: Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2
Compound: (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+)
SMILES: [NH3+]C[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2
Compound: (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol
SMILES: NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2
Compound: RS 39604 hydrochloride
SMILES: Cl.COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
Compound: RS 39604(1+)
SMILES: [H+].COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
Compound: RS 39604
SMILES: COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
Compound: (S)-NADPHX
SMILES: NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: (R)-NADPHX
SMILES: NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Compound: vanoxerine dihydrochloride
SMILES: Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Compound: vanoxerine(2+)
SMILES: Fc1ccc(cc1)C(OCC[NH+]1CC[NH+](CCCc2ccccc2)CC1)c1ccc(F)cc1
Compound: vanoxerine
SMILES: Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Compound: Lentiginosine
SMILES: O[C@H]1CN2CCCC[C@H]2[C@@H]1O
Compound: tert-butyl hydroperoxide
SMILES: CC(C)(C)OO
Compound: 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
SMILES: Cl.Cl.C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
Compound: 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+)
SMILES: C(C[NH+]1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
Compound: 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine
SMILES: C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
Compound: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine hydrochloride
SMILES: Cl.COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
Compound: 5,6-Ep-15S-HETE
SMILES: CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O
Compound: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+)
SMILES: COc1cccc(OC)c1OCC[NH2+]CC1COc2ccccc2O1
Compound: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine
SMILES: COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
Compound: 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide hydrochloride
SMILES: Cl.COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1
Compound: N-methyl-4-phenylpyridinium
SMILES: C[n+]1ccc(cc1)-c1ccccc1
Compound: Leontiformine
SMILES: O=CN1CCCCC1[C@@H]1CC[C@@H]2CCCCN2C1
Compound: 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+)
SMILES: [H+].COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1
Compound: 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide
SMILES: COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1
Compound: sodium butyrate
SMILES: [Na+].CCCC([O-])=O
Compound: sodium 8-bromo-3',5'-cyclic GMP
SMILES: [Na+].Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1
Compound: 8-bromo-3',5'-cyclic GMP(1-)
SMILES: Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1
Compound: 8-bromo-3',5'-cyclic GMP
SMILES: Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1
Compound: C8 beta-D-galactosyl N-acylsphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
Compound: Leptodactylone
SMILES: COc1cc(OC)c2ccc(=O)oc2c1O
Compound: 4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol
SMILES: CCCc1c(nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1)-c1ccc(O)cc1
Compound: GR 127935 hydrochloride
SMILES: Cl.COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1
Compound: abacavir monophosphate
SMILES: Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](COP(O)(O)=O)C=C3)c2n1
Compound: GR 127935(1+)
SMILES: COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CC[NH+](C)CC1
Compound: GR 127935
SMILES: COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1
Compound: (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin hydrochloride
SMILES: Cl.CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
Compound: carbovir monophosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(O)=O)C=C1
Compound: (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin
SMILES: CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
Compound: (1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+)
SMILES: CCC[NH2+][C@@H]1CCc2c(OC)cccc2[C@@H]1C
Compound: (S)-(-)-sulpiride
SMILES: CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O
Compound: leptosidin
SMILES: COc1c2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2ccc1O
Compound: M-factor
SMILES: COC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C
Compound: P-factor
SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(O)=O
Compound: (R)-(+)-sulpiride
SMILES: CCN1CCC[C@@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O
Compound: NAN 190 hydrobromide
SMILES: Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Compound: phytosphingosine(1+)
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
Compound: 3,5-diacetyl-1,4-diphenyl-1,4-dihydropyridine
SMILES: CC(=O)C1=CN(C=C(C1c1ccccc1)C(C)=O)c1ccccc1
Compound: 5-(methylsulfanyl)-2-(thiophen-2-yl)-3-(trifluoromethyl)pyridine-4-carbonitrile
SMILES: C=1(C(=C(N=CC1SC)C2=CC=CS2)C(F)(F)F)C#N
Compound: 1-(4-chlorophenyl)-3-[4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl]urea
SMILES: Cc1nc(sc1NC(=O)Nc1ccc(Cl)cc1)-c1cccs1
Compound: N-{[2-(3-chloro-4-fluorophenyl)hydrazino]carbonyl}-3,5-bis(methylthio)isothiazole-4-carboxamide
SMILES: CSc1nsc(SC)c1C(=O)NC(=O)NNc1ccc(F)c(Cl)c1
Compound: epoxyqueuine
SMILES: Nc1nc2[nH]cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1
Compound: letrozole
SMILES: N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Compound: NAN 190
SMILES: COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Compound: NAN 190(1+)
SMILES: COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1
Compound: 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol maleate
SMILES: OC(=O)\C=C/C(O)=O.CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1
Compound: 4-hydroxy-3-all-trans-decaprenylbenzoic acid
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\Cc1cc(ccc1O)C(O)=O
Compound: 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol
SMILES: CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1
Compound: 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+)
SMILES: CCC[NH+](C\C=C\I)C1CCc2ccc(O)cc2C1
Compound: (2R,3S)-EHNA hydrochloride
SMILES: Cl.CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12
Compound: Leu-Gly-Pro
SMILES: N1([C@@H](CCC1)C(O)=O)C(CNC([C@H](CC(C)C)N)=O)=O
Compound: (2R,3S)-EHNA(1+)
SMILES: [H+].CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12
Compound: beta-D-GalNAc-(1->3)-beta-D-Gal
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](O)O[C@H](CO)[C@@H]1O
Compound: tropanyl 3,5-dimethylbenzoate
SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(C)cc(C)c1
Compound: depudecin
SMILES: [H][C@]1(O[C@H]1\C=C\[C@@H]1O[C@@]1([H])[C@H](O)C=C)[C@@H](C)O
Compound: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine maleate
SMILES: OC(=O)\C=C/C(O)=O.C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1
Compound: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine
SMILES: C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1
Compound: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+)
SMILES: C1CC[NH+](CC1)C1(CCCCC1)c1cc2ccccc2s1
Compound: 5-nonyloxytryptamine oxalate
SMILES: OC(=O)C(O)=O.CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
Compound: 5-nonyloxytryptamine
SMILES: CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
Compound: Leu-Leu-Tyr
SMILES: N(C([C@@H](NC([C@@H](N)CC(C)C)=O)CC(C)C)=O)[C@H](C(=O)O)CC1=CC=C(C=C1)O
Compound: 5-nonyloxytryptaminium(1+)
SMILES: CCCCCCCCCOc1ccc2[nH]cc(CC[NH3+])c2c1
Compound: imetit dihydrobromide
SMILES: Br.Br.NC(=N)SCCc1c[nH]cn1
Compound: tanespimycin
SMILES: C=1C(C(=C2C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)=O)NCC=C)=O
Compound: imetit
SMILES: NC(=N)SCCc1c[nH]cn1
Compound: imetit(2+)
SMILES: [H+].[H+].NC(=N)SCCc1c[nH]cn1
Compound: 2-methyl-6-(phenylethynyl)pyridine hydrochloride
SMILES: Cl.Cc1cccc(n1)C#Cc1ccccc1
Compound: 2-methyl-6-(phenylethynyl)pyridine
SMILES: Cc1cccc(n1)C#Cc1ccccc1
Compound: 2-methyl-6-(phenylethynyl)pyridinium(1+)
SMILES: Cc1cccc([nH+]1)C#Cc1ccccc1
Compound: asperthecin
SMILES: C1(C2=C(C(C3=C1C(=C(C=C3O)O)O)=O)C(=C(C(=C2)CO)O)O)=O
Compound: N-methylquipazine dimaleate
SMILES: [H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CC1)c1ccc2ccccc2n1
Compound: diquat
SMILES: C1C[n+]2ccccc2-c2cccc[n+]12
Compound: N-methylquipazine
SMILES: CN1CCN(CC1)c1ccc2ccccc2n1
Compound: clobenpropit dihydrobromide
SMILES: Br.Br.Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
Compound: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp
SMILES: OC[C@H]1O[C@H](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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp
SMILES: OC[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](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: beta-D-Manp-(1->2)-alpha-D-Manp
SMILES: OC[C@H]1O[C@H](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: beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man
SMILES: OC[C@H]1O[C@H](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: (2R,3S,4S)-leucodelphinidin
SMILES: O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
Compound: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp
SMILES: OC[C@H]1O[C@H](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](O)[C@@H]1O
Compound: (6S)-6-C-methyl-D-mannopyranose
SMILES: [H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O
Compound: carbovir diphosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(O)=O)C=C1
Compound: carbovir triphosphate
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C1
Compound: 6-C-Me-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp
SMILES: [H][C@@]1(O[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](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O
Compound: clobenpropit
SMILES: Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
Compound: (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-)
SMILES: N[C@H](C([O-])=O)C(=O)COP([O-])([O-])=O
Compound: 3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O
Compound: Leucyl-leucine
SMILES: CC(C)CC(N)C(=O)NC(CC(C)C)C(O)=O
Compound: 2-decaprenyl-6-methoxyhydroquinone
SMILES: COc1cc(O)cc(C\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)CCC=C(C)C)c1O
Compound: 2-decaprenyl-6-methoxy-3-methylhydroquinone
SMILES: COc1cc(O)c(C)c(C\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)CCC=C(C)C)c1O
Compound: 3-demethylubiquinol-10
SMILES: COc1c(O)c(O)c(C)c(C\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)CCC=C(C)C)c1O
Compound: ubiquinol-10
SMILES: COc1c(O)c(C)c(C\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)CCC=C(C)C)c(O)c1OC
Compound: 3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O
Compound: 3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]4NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O
Compound: (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid
SMILES: N[C@H](C(O)=O)C(=O)COP(O)(O)=O
Compound: benserazide
SMILES: NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
Compound: abacavir 5'-glucuronide
SMILES: Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)c2n1
Compound: Leucyl-leucyl-norleucine
SMILES: CCCCC(NC(=O)C(CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(O)=O
Compound: benserazide(1+)
SMILES: [NH3+]C(CO)C(=O)NNCc1ccc(O)c(O)c1O
Compound: nafadotride
SMILES: CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC
Compound: abacavir 5'-carboxylic acid
SMILES: Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](C=C3)C(O)=O)c2n1
Compound: clobenpropit(2+)
SMILES: [H+].[H+].Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
Compound: paroxetine maleate
SMILES: OC(=O)\C=C/C(O)=O.[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1
Compound: ritanserin
SMILES: Cc1nc2sccn2c(=O)c1CCN1CCC(CC1)=C(c1ccc(F)cc1)c1ccc(F)cc1
Compound: paroxetinium(1+)
SMILES: [H][C@]1(CC[NH2+]C[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1
Compound: carmoxirole hydrochloride
SMILES: Cl.OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1
Compound: carmoxirole
SMILES: OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1
Compound: carmoxirole(1+)
SMILES: OC(=O)c1ccc2[nH]cc(CCCC[NH+]3CCC(=CC3)c3ccccc3)c2c1
Compound: methiothepin maleate
SMILES: OC(=O)\C=C/C(O)=O.CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1
Compound: methiothepin
SMILES: CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1
Compound: methiothepin(2+)
SMILES: CSc1ccc2Sc3ccccc3CC([NH+]3CC[NH+](C)CC3)c2c1
Compound: calcium nitrate
SMILES: [Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: bromochloroacetic acid
SMILES: OC(=O)C(Cl)Br
Compound: spiramide
SMILES: Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c2ccccc2)cc1
Compound: clomipramine(1+)
SMILES: C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12
Compound: 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
SMILES: CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Compound: 8-Br-cAMP
SMILES: Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc12
Compound: sulindac sulfone
SMILES: CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)(=O)=O
Compound: cantharidin
SMILES: C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O
Compound: sertraline(1+)
SMILES: [H][C@]1(CC[C@H]([NH2+]C)c2ccccc12)c1ccc(Cl)c(Cl)c1
Compound: 2,3-dimethoxynaphthalene-1,4-dione
SMILES: COC1=C(OC)C(=O)c2ccccc2C1=O
Compound: metergoline
SMILES: [H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C
Compound: N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide
SMILES: CNc1cc(OC)c(cc1Cl)C(=O)NC1CCN(Cc2ccccc2)C1C
Compound: (2S,3S)-nemonapride
SMILES: CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C
Compound: (2R,3R)-nemonapride
SMILES: CNC1=CC(OC)=C(C=C1Cl)C(=O)N[C@@H]1CCN(CC2=CC=CC=C2)[C@@H]1C
Compound: monosodium glutamate
SMILES: [Na+].[NH3+]C(CCC([O-])=O)C([O-])=O
Compound: (3R,6S)-6-hydroxy-3,7-dimethyloctanoate
SMILES: CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O
Compound: (3S,6R)-6-hydroxy-3,7-dimethyloctanoate
SMILES: CC(C)[C@H](O)CC[C@H](C)CC([O-])=O
Compound: 6-hydroxy-3,7-dimethyloctanoate
SMILES: CC(C)C(O)CCC(C)CC([O-])=O
Compound: 6-hydroxy-3-isopropenylheptanoate
SMILES: CC(O)CCC(CC([O-])=O)C(C)=C
Compound: (3R,6R)-6-hydroxy-3-isopropenylheptanoate
SMILES: C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C
Compound: (3S,6R)-6-hydroxy-3-isopropenylheptanoate
SMILES: C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C
Compound: ciglitazone
SMILES: CC1(CCCCC1)COc1ccc(CC2SC(=O)NC2=O)cc1
Compound: tunicamycin A0
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: 6-isopropenyl-3-methyloxepan-2-one
SMILES: CC1CCC(COC1=O)C(C)=C
Compound: (3R,6S)-6-isopropenyl-3-methyloxepan-2-one
SMILES: C[C@@H]1CC[C@H](COC1=O)C(C)=C
Compound: (3S,6S)-6-isopropenyl-3-methyloxepan-2-one
SMILES: C[C@H]1CC[C@H](COC1=O)C(C)=C
Compound: (3S,6R)-6-isopropenyl-3-methyloxepan-2-one
SMILES: C[C@H]1CC[C@@H](COC1=O)C(C)=C
Compound: 3-isopropenyl-6-oxoheptanoate
SMILES: CC(=C)C(CCC(C)=O)CC([O-])=O
Compound: (6E)-8-hydroxygeraniol
SMILES: C\C(CO)=C/CC\C(C)=C\CO
Compound: (6E)-8-oxogeraniol
SMILES: C\C(CC\C=C(/C)C=O)=C/CO
Compound: (6E)-8-hydroxygeranial
SMILES: C\C(CO)=C/CC\C(C)=C\C=O
Compound: (6E)-8-oxogeranial
SMILES: C\C(CC\C=C(/C)C=O)=C/C=O
Compound: L-threo-7,8-dihydrobiopterin
SMILES: C[C@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O
Compound: (6R)-L-threo-tetrahydrobiopterin
SMILES: [H][C@@]1(CNc2[nH]c(N)nc(=O)c2N1)[C@H](O)[C@H](C)O
Compound: monosodium L-glutamate
SMILES: [Na+].[NH3+][C@@H](CCC([O-])=O)C([O-])=O
Compound: monosodium D-glutamate
SMILES: [Na+].[NH3+][C@H](CCC([O-])=O)C([O-])=O
Compound: tunicamycin A1
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: tunicamycin A2
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: (3R,6R)-6-hydroxy-3-isopropenylheptanoic acid
SMILES: C[C@@H](O)CC[C@H](CC(O)=O)C(C)=C
Compound: tunicamycin B1
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: (3S,6R)-6-hydroxy-3-isopropenylheptanoic acid
SMILES: C[C@@H](O)CC[C@@H](CC(O)=O)C(C)=C
Compound: tunicamycin B2
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: cyclic dehypoxanthinylfutalosine
SMILES: OC1O[C@@]2(CCC(=O)c3cc(ccc23)C(O)=O)[C@@H](O)[C@H]1O
Compound: 3-demethylubiquinol-6
SMILES: COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O
Compound: 1,4-dihydroxy-6-naphthoate
SMILES: Oc1ccc(O)c2cc(ccc12)C([O-])=O
Compound: tunicamycin B3
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: tunicamycin C1
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: tunicamycin C2
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: erythromycin C(1+)
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: (6E)-8-oxolinalool
SMILES: C\C(C=O)=C/CCC(C)(O)C=C
Compound: leupeptin
SMILES: C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H]
Compound: aminodeoxyfutalosine
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O
Compound: lupanine(1+)
SMILES: [H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(C[NH+]3CCCC[C@@]13[H])C2
Compound: 17-hydroxylupanine(1+)
SMILES: [H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)[NH+]1CCCC[C@@]21[H]
Compound: 5-guanidino-3-methyl-2-oxopentanoic acid zwitterion
SMILES: CC(CCNC(N)=[NH2+])C(=O)C([O-])=O
Compound: 3-isopropenyl-6-oxoheptanoic acid
SMILES: CC(=C)C(CCC(C)=O)CC(O)=O
Compound: (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid
SMILES: CC(C)[C@@H](O)CC[C@@H](C)CC(O)=O
Compound: tricyclene
SMILES: CC1(C)C2CC3C(C2)C13C
Compound: 5-methyltetrahydrosarcinapterin(4-)
SMILES: [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[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]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C
Compound: erythromycin A(1+)
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)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid
SMILES: CC(C)[C@H](O)CC[C@H](C)CC(O)=O
Compound: leuprolide
SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Compound: cyclic dehypoxanthinylfutalosinate(1-)
SMILES: OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O
Compound: tunicamycin D1
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: tunicamycin D2
SMILES: [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: erythromycin C
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)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
Compound: 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one
SMILES: CC(=C)C1CCC(C)(O)OC(=O)C1
Compound: 2-phenoxyethanol
SMILES: OCCOc1ccccc1
Compound: glutaraldehyde
SMILES: O=CCCCC=O
Compound: 7,8-dihydrobiopterin
SMILES: CC(O)C(O)C1=Nc2c(NC1)[nH]c(N)nc2=O
Compound: Reactive Blue 5 quinol form(3-)
SMILES: Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O
Compound: erythromycin B(1+)
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)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
Compound: (E)-beta-ocimene
SMILES: CC(C)=CC\C=C(/C)C=C
Compound: sclarene
SMILES: [H][C@]1(CCC(=C)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C
Compound: (Z)-biformene
SMILES: [H][C@@]1(C\C=C(\C)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C
Compound: copal-8-ol diphosphate(3-)
SMILES: [H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C
Compound: 1,4-dihydroxy-6-naphthoic acid
SMILES: OC(=O)c1ccc2c(O)ccc(O)c2c1
Compound: (-)-bornyl diphosphate(3-)
SMILES: CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O
Compound: aminodeoxyfutalosinate
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O
Compound: 17-hydroxylupanine
SMILES: [H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)N1CCCC[C@@]21[H]
Compound: 5-guanidino-3-methyl-2-oxopentanoic acid
SMILES: CC(CCNC(N)=N)C(=O)C(O)=O
Compound: 5-methyltetrahydrosarcinapterin
SMILES: [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[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]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C
Compound: Leurosidine
SMILES: CC[C@@]1(O)C[C@H]2C[N@@](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Compound: Reactive Blue 5 quinol form
SMILES: Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(O)c3ccccc3C(O)c12)S(O)(=O)=O
Compound: copal-8-ol diphosphate
SMILES: [H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C
Compound: 7-ketocholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: N-[(10-methyl-9,10-dihydroacridin-9-yl)carbonyl]-beta-alanine
SMILES: CN1c2ccccc2C(C(=O)NCCC(O)=O)c2ccccc12
Compound: alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man
SMILES: OC[C@H]1O[C@H](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: (-)-bornyl diphosphate
SMILES: CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP(O)(=O)OP(O)(O)=O
Compound: Leurosine
SMILES: CC[C@]12C[N@@]3C[C@@H](C[C@@](C(=O)OC)(c4[nH]c5ccccc5c4CC3)c3cc4c(cc3OC)N(C)[C@@H]3[C@]44CCN5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]1O2
Compound: calcium cyanamide
SMILES: [Ca++].[N-]=C=[N-]
Compound: cyanamide(2-)
SMILES: [N-]=C=[N-]
Compound: 3-aminoadipic acid
SMILES: NC(CCC(O)=O)CC(O)=O
Compound: 2-aminoheptanoic acid
SMILES: CCCCCC(N)C(O)=O
Compound: 2-aminopimelic acid
SMILES: NC(CCCCC(O)=O)C(O)=O
Compound: O-4''-alpha-D-mannosylqueuosine
SMILES: NC1=NC2=C(C(CN[C@H]3C=C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
Compound: 2,4-diaminobutyric acid
SMILES: NCCC(N)C(O)=O
Compound: N-ethylasparagine
SMILES: CCNC(CC(N)=O)C(O)=O
Compound: O-5''-beta-D-galactosylqueuosine
SMILES: Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: Levallorphan
SMILES: [C@]123[C@]([H])([C@H](N(CC=C)CC1)CC=4C=CC(=CC24)O)CCCC3
Compound: crizotinib
SMILES: C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
Compound: fosaprepitant dimeglumine
SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Compound: memantine
SMILES: CC12CC3CC(C)(C1)CC(N)(C3)C2
Compound: 4-demethylwyosine
SMILES: Cc1cn2c(nc3n(cnc3c2=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1
Compound: threo-5-hydroxy-D-lysine
SMILES: NC[C@H](O)CC[C@@H](N)C(O)=O
Compound: isoprenaline
SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1
Compound: ergotamine
SMILES: [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O
Compound: levamisole
SMILES: C1CN2C[C@@H](N=C2S1)c1ccccc1
Compound: alverine(1+)
SMILES: CC[NH+](CCCc1ccccc1)CCCc1ccccc1
Compound: fosaprepitant
SMILES: C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Compound: fosaprepitant(2-)
SMILES: C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P([O-])([O-])=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Compound: betaxolol hydrochloride
SMILES: [Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1
Compound: memantine hydrochloride
SMILES: Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2
Compound: memantinium(1+)
SMILES: CC12CC3CC(C)(C1)CC([NH3+])(C3)C2
Compound: lysidine zwitterion
SMILES: N[C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=O
Compound: agmatidine(2+)
SMILES: NC(=[NH2+])NCCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: lysidine
SMILES: N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O
Compound: agmatidine
SMILES: NC(=N)NCCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: Levamisole hydrochloride
SMILES: Cl.C1CN2C[C@@H](N=C2S1)c1ccccc1
Compound: wybutoxosine
SMILES: COC(=O)N[C@@H](C(Cc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OO)C(=O)OC
Compound: phosphoroselenoic acid
SMILES: OP(O)([SeH])=O
Compound: N(1)-aminopropylagmatine(3+)
SMILES: NC(=[NH2+])NCCCC[NH2+]CCC[NH3+]
Compound: 5-carboxymethylaminomethyl-2-thiouridine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=S
Compound: 5-(carboxymethylaminomethyl)uridine
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=O
Compound: N(1)-aminoaminopropylagmatine
SMILES: NCCCNCCCCNC(N)=N
Compound: alpha-cyano-4-hydroxycinnamic acid
SMILES: OC(=O)C(\C#N)=C\c1ccc(O)cc1
Compound: 2-(4-hydroxyphenylazo)benzoic acid
SMILES: Oc1ccc(cc1)\N=N\c1ccccc1C(O)=O
Compound: 3-hydroxypicolinic acid
SMILES: OC(=O)c1ncccc1O
Compound: trans-2-[3-(4-tert-butylphenyl)-2-methyl-2-propenylidene]malononitrile
SMILES: C\C(C=C(C#N)C#N)=C/c1ccc(cc1)C(C)(C)C
Compound: 2',4',6'-trihydroxyacetophenone
SMILES: CC(=O)c1c(O)cc(O)cc1O
Compound: N-methylvaline
SMILES: CNC(C(C)C)C(O)=O
Compound: N(6)-methyllysine
SMILES: CNCCCCC(N)C(O)=O
Compound: Levanbiose
SMILES: OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: N-methylisoleucine
SMILES: CCC(C)C(NC)C(O)=O
Compound: beta-D-Manp-(1->4)-D-Glcp
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-)
SMILES: CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: metolazone
SMILES: CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(N)(=O)=O
Compound: posaconazole
SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O
Compound: pregabalin
SMILES: CC(C)C[C@H](CN)CC(O)=O
Compound: rivastigmine tartrate
SMILES: O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Compound: sumatriptan succinate
SMILES: OC(=O)CCC(O)=O.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
Compound: Levcromakalim
SMILES: CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N1CCCC1=O)C#N
Compound: beta-sesquiphellandrene
SMILES: [H][C@@]1(CCC(=C)C=C1)[C@@H](C)CCC=C(C)C
Compound: UDP-N-acetyl-alpha-D-glucosamine 3-phosphate
SMILES: CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP(O)(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: rivastigmine(1+)
SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C
Compound: sumatriptan(1+)
SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1
Compound: isodesmosine
SMILES: NC(CCCC[n+]1cc(CCC(N)C(O)=O)cc(CCC(N)C(O)=O)c1CCCC(N)C(O)=O)C(O)=O
Compound: N-ethyl-L-asparagine
SMILES: CCN[C@@H](CC(N)=O)C(O)=O
Compound: 3-hydroxyproline
SMILES: OC1CCNC1C(O)=O
Compound: levetiracetam
SMILES: CC[C@H](N1CCCC1=O)C(N)=O
Compound: diethylpropion hydrochloride
SMILES: [Cl-].CC[NH+](CC)C(C)C(=O)c1ccccc1
Compound: emericellamide A
SMILES: CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C
Compound: emericellamide B
SMILES: CCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C
Compound: emericellamide C
SMILES: CCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C
Compound: emericellamide D
SMILES: CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1
Compound: emericellamide E
SMILES: CCCCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C
Compound: emericellamide F
SMILES: CCCCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1
Compound: levobunolol
SMILES: CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12
Compound: pentamidinium(2+)
SMILES: NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1
Compound: thiosultap disodium
SMILES: [Na+].[Na+].CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O
Compound: thiosultap(2-)
SMILES: CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O
Compound: thiosultap monosodium
SMILES: [Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O
Compound: thiosultap(1-)
SMILES: CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O
Compound: levobunolol hydrochloride
SMILES: Cl.CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12
Compound: N-hexanoylglycine
SMILES: CCCCCC(=O)NCC(O)=O
Compound: 1-arachidonoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
Compound: 1-oleyl-sn-glycero-3-phosphocholine
SMILES: CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: asperfuranone
SMILES: CC[C@H](C)\C=C(C)\C=C\C(=O)c1occ2C(=O)[C@@](C)(O)[C@H](O)Cc12
Compound: monodictyphenone
SMILES: C=1(C=CC=C(C1C(C2=C(C=C(C=C2C(O)=O)C)O)=O)O)O
Compound: N-methylnicotinamide
SMILES: CNC(=O)c1cccnc1
Compound: 8-(6-aminohexylamino)-2'-O-methyl 3',5'-cyclic AMP
SMILES: CO[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1c(NCCCCCCN)nc2c(N)ncnc12
Compound: F-9775A
SMILES: Cc1cc(O)c2OC3=C(Oc2c1)C1(C)C2C(C)=CC(=O)C2(C)C(=O)C1=C(O)C3=O
Compound: F-9775B
SMILES: Cc1cc(O)c2OC3=C(Oc2c1)C(=O)C(O)=C1C(=O)C2(C)C(C(C)=CC2=O)C31C
Compound: levacetylmethadol
SMILES: CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
Compound: gerfelin
SMILES: Cc1cc(O)c(O)c(Oc2cc(C)c(C(O)=O)c(O)c2)c1
Compound: 10-deoxygerfelin
SMILES: Cc1cc(O)cc(Oc2cc(C)c(C(O)=O)c(O)c2)c1
Compound: diorcinol
SMILES: Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1
Compound: 3-(3-sulfooxyphenyl)propanoic acid
SMILES: C(CC=1C=C(C=CC1)OS(O)(=O)=O)C(O)=O
Compound: violaceol I
SMILES: Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1
Compound: violaceol II
SMILES: Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1
Compound: austinol
SMILES: C[C@@H]1OC(=O)[C@@]23C(=C)[C@@](C)(OC(=O)[C@@]12O)[C@H](O)C1=C(C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C
Compound: Levomethadyl acetate hydrochloride
SMILES: Cl.C1=CC=CC(=C1)C(C=2C=CC=CC2)(C[C@H](C)N(C)C)[C@@H](OC(C)=O)CC
Compound: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine(4-)
SMILES: C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O
Compound: dehydroaustinol
SMILES: C[C@@H]1OC(=O)[C@@]23C(=C)[C@@]4(C)OC(=O)[C@@]12O[C@@]1([C@H]4O)C(=C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C
Compound: chanoclavine-I aldehyde
SMILES: CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23
Compound: levonorgestrel
SMILES: [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
Compound: phosphatidylcholine 40:7
SMILES: [H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O
Compound: 2-diazoniobenzoate
SMILES: [O-]C(=O)c1ccccc1[N+]#N
Compound: 4-oxo-4-(2-thienyl)butyric acid
SMILES: OC(=O)CCC(=O)c1cccs1
Compound: arugosin A (lactol form)
SMILES: CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(OC(O)c12)ccc(CC=C(C)C)c3O
Compound: 4-oxo-4-phenylbutyric acid
SMILES: OC(=O)CCC(=O)c1ccccc1
Compound: 3-diazoniobenzoate
SMILES: [O-]C(=O)c1cccc(c1)[N+]#N
Compound: arugosin A (hydroxy-aldehyde form)
SMILES: CC(C)=CCOc1c(C)cc(O)c(C(=O)c2c(O)ccc(CC=C(C)C)c2O)c1C=O
Compound: Levorphanol
SMILES: CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31
Compound: 4-(5-ethyl-2-thienyl)-4-oxobutyric acid
SMILES: CCc1ccc(s1)C(=O)CCC(O)=O
Compound: 4-diazoniobenzoate
SMILES: [O-]C(=O)c1ccc(cc1)[N+]#N
Compound: hydroxy(phenyl)2-thienylacetic acid
SMILES: OC(=O)C(O)(c1ccccc1)c1cccs1
Compound: (2-diazoniophenyl)arsonate
SMILES: O[As]([O-])(=O)c1ccccc1[N+]#N
Compound: arsonate(1-)
SMILES: [H][As](O)([O-])=O
Compound: phenylarsonate(1-)
SMILES: O[As]([O-])(=O)c1ccccc1
Compound: Levorphanol tartrate
SMILES: [C@@]123[C@]([C@@H](CC4=C1C=C(O)C=C4)N(C)CC2)(CCCC3)[H].[C@@H]([C@H](C(O)=O)O)(C(O)=O)O.O.O
Compound: endocrocin
SMILES: Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(O)=O
Compound: (4-diazoniophenyl)arsonate
SMILES: O[As]([O-])(=O)c1ccc(cc1)[N+]#N
Compound: 2-diazoniobenzenesulfonate
SMILES: [O-]S(=O)(=O)c1ccccc1[N+]#N
Compound: alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[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]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (+)-kotanin
SMILES: COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12
Compound: benzenesulfonic acid
SMILES: OS(=O)(=O)c1ccccc1
Compound: benzenesulfonate
SMILES: [O-]S(=O)(=O)c1ccccc1
Compound: 3-diazoniobenzenesulfonate
SMILES: [O-]S(=O)(=O)c1cccc(c1)[N+]#N
Compound: levothyroxine sodium anhydrous
SMILES: [Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O
Compound: 4-diazoniobenzenesulfonate
SMILES: [O-]S(=O)(=O)c1ccc(cc1)[N+]#N
Compound: 4-isothiocyanatobenzoate
SMILES: [O-]C(=O)c1ccc(cc1)N=C=S
Compound: 4-isothiocyanatobenzoic acid
SMILES: OC(=O)c1ccc(cc1)N=C=S
Compound: demethylkotanin
SMILES: COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(O)cc(C)c2c(OC)cc(=O)oc12
Compound: benzenediazonium
SMILES: N#[N+]c1ccccc1
Compound: 2-nitrobenzenediazonium
SMILES: [O-][N+](=O)c1ccccc1[N+]#N
Compound: 3-nitrobenzenediazonium
SMILES: [O-][N+](=O)c1cccc(c1)[N+]#N
Compound: 4-nitrobenzenediazonium
SMILES: [O-][N+](=O)c1ccc(cc1)[N+]#N
Compound: levothyroxine sodium hydrate
SMILES: O.[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O
Compound: orlandin
SMILES: COc1cc(=O)oc2c(c(O)cc(C)c12)-c1c(O)cc(C)c2c(OC)cc(=O)oc12
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](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](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]4NC(C)=O)[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]1O
Compound: N-pentadecanoylsphingosine-1-phosphocholine
SMILES: [H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC
Compound: N-myristoylsphingosine-1-phosphocholine
SMILES: [H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC
Compound: N-(9Z-hexadecenoyl)sphingosine-1-phosphocholine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC
Compound: 1-myristoyl-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@](COC(=O)CCCCCCCCCCCCC)([H])O
Compound: Liatrin
SMILES: C\C=C(\COC(C)=O)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12
Compound: 4-nitrosobenzenesulfonamide
SMILES: NS(=O)(=O)c1ccc(cc1)N=O
Compound: L-erythro-5,6,7,8-tetrahydrobiopterin
SMILES: C[C@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1
Compound: ferricrocin
SMILES: CC1=[O+][Fe-3]2345ON1CCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O+]3)NC(=O)[C@H](CCCN(O4)C(C)=[O+]5)NC1=O
Compound: sarcinapterin
SMILES: C[C@@H](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)c1nc2c(nc(N)nc2=O)[nH]c1C
Compound: tatiopterin
SMILES: C[C@@H](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)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1
Compound: lysophosphatidylcholine O-16:0/0:0
SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
Compound: cspyrone B1
SMILES: C(=O)(O)CCC=1OC(C(=C(C1)O)C(=O)C)=O
Compound: shamixanthone
SMILES: CC(C)=CCc1ccc(O)c2c1oc1cc(C)c3OC[C@@H]([C@@H](O)c3c1c2=O)C(C)=C
Compound: Libanorin
SMILES: CC(C)=CC(=O)OC(C)(C)[C@@H]1Cc2c(O1)ccc1ccc(=O)oc21
Compound: 1-(7Z-hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
SMILES: [H][C@@](COC(=O)CCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Compound: 1-heptadecene
SMILES: CCCCCCCCCCCCCCCC=C
Compound: nonadec-1-ene
SMILES: CCCCCCCCCCCCCCCCCC=C
Compound: 1-[(7Z)-hexadecenoyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: [H][C@@](COC(=O)CCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Compound: (Z)-nonadeca-1,14-diene
SMILES: CCCC\C=C/CCCCCCCCCCCC=C
Compound: 18-methylnonadec-1-ene
SMILES: CC(C)CCCCCCCCCCCCCCCC=C
Compound: 17-methylnonadec-1-ene
SMILES: CCC(C)CCCCCCCCCCCCCCC=C
Compound: Licarin A
SMILES: COc1cc(\C=C\C)cc2[C@H](C)[C@H](Oc12)c1ccc(O)c(OC)c1
Compound: thianthrene
SMILES: S1c2ccccc2Sc2ccccc12
Compound: emericellin
SMILES: CC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO
Compound: sarcinapterin(4-)
SMILES: C[C@@H](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)c1nc2c(nc(N)nc2=O)[nH]c1C
Compound: cordyol C
SMILES: Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1
Compound: averantin
SMILES: CCCCCC(O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O
Compound: alpha-D-galactosyl-(1->2)-beta-D-galactose
SMILES: OC[C@H]1O[C@@H](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: alpha-D-Galp-(1->3)-beta-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)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: alpha-D-GalpNAc-(1->4)-beta-D-GlcpNAc
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: Lichesterol
SMILES: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3
Compound: brevianamide F
SMILES: [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC2=O
Compound: fumitremorgin B
SMILES: [H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c(n(CC=C(C)C)c4cc(OC)ccc34)[C@]([H])(C=C(C)C)N1C2=O
Compound: terrequinone A
SMILES: CC(C)=CCC1=C(C(=O)C(O)=C(C1=O)c1c([nH]c2ccccc12)C(C)(C)C=C)c1c[nH]c2ccccc12
Compound: pseurotin A
SMILES: CC\C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c1ccccc1
Compound: fonsecin
SMILES: COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12
Compound: fumiquinazoline A
SMILES: [H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n12
Compound: fumiquinazoline F
SMILES: C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O
Compound: diltiazem hydrochloride
SMILES: Cl.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
Compound: fumiquinazoline C
SMILES: [H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n21
Compound: 2-hydroxybutyrate
SMILES: CCC(O)C([O-])=O
Compound: tatiopterin(5-)
SMILES: C[C@@H](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)N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1
Compound: tryptophan zwitterion
SMILES: [NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O
Compound: trans-p-coumaryl alcohol
SMILES: OC\C=C\c1ccc(O)cc1
Compound: trans-sinapyl alcohol
SMILES: COc1cc(cc(OC)c1O)\C=C\CO
Compound: methionine zwitterion
SMILES: CSCCC([NH3+])C([O-])=O
Compound: lidocaine
SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C
Compound: D-thioproline
SMILES: OC(=O)[C@H]1CSCN1
Compound: thioproline
SMILES: OC(=O)C1CSCN1
Compound: sphingomyelin 32:1
SMILES: [H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O
Compound: Ligulatin B
SMILES: C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(COC(C)=O)[C@H]1CCC2=O
Compound: 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one
SMILES: C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O
Compound: 4-amino-3-isothiazolidinone
SMILES: NC1CSNC1=O
Compound: lilaline
SMILES: CC1CC(NC1=O)c1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O
Compound: tenocyclidine
SMILES: C1CCN(CC1)C1(CCCCC1)c1cccs1
Compound: microcin B17
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(O)=O
Compound: somatostatin
SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N
Compound: 2-(4-iodo-2,5-dimethoxyphenyl)-1-methylethylamine
SMILES: COc1cc(CC(C)N)c(OC)cc1I
Compound: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 5-nitroimidazole
SMILES: [O-][N+](=O)c1cnc[nH]1
Compound: (3R)-3-methyl-D-ornithine(1+)
SMILES: C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O
Compound: N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+)
SMILES: C[C@H](CC[NH3+])[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C([O-])=O
Compound: amyloid-beta polypeptide 40
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
Compound: amyloid-beta polypeptide 42
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O
Compound: enniatin B
SMILES: CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C
Compound: enniatin B4
SMILES: CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C
Compound: enniatin A
SMILES: CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C
Compound: enniatin A1
SMILES: CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C
Compound: geranylgeranyl-chlorophyll a
SMILES: CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31
Compound: 2-hydroxy-3-methylbutyrate
SMILES: CC(C)C(O)C([O-])=O
Compound: fumigaclavine C
SMILES: [H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C)C(C)(C)C=C
Compound: 2,6-dioxo-6-phenylhexa-3-enoate
SMILES: [H]C(CC(=O)c1ccccc1)=CC(=O)C([O-])=O
Compound: CDP-N,N-dimethylethanolamine
SMILES: CN(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: daunorubicin(1+)
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
Compound: O-(alpha-D-mannose-1-phosphoryl)-L-serine
SMILES: N[C@@H](COP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
Compound: linaloyl diphosphate
SMILES: CC(C)=CCCC(C)(OP(O)(=O)OP(O)(O)=O)C=C
Compound: phenol O-(beta-D-glucuronide)
SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1
Compound: metronidazole(1+)
SMILES: [H+].Cc1ncc(n1CCO)[N+]([O-])=O
Compound: 7-formamidino-7-deazaguanine(1+)
SMILES: NC(=[NH2+])c1c[nH]c2nc(N)[nH]c(=O)c12
Compound: 7-formamidino-7-deazaguanine
SMILES: NC(=N)c1c[nH]c2nc(N)[nH]c(=O)c12
Compound: 2,6-dioxo-6-phenylhexa-3-enoic acid
SMILES: [H]C(CC(=O)c1ccccc1)=CC(=O)C(O)=O
Compound: artemisinic aldehyde
SMILES: [H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C=O
Compound: mycophenolic acid O-acyl-glucuronide
SMILES: COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: linalyl acetate
SMILES: [C@](OC(C)=O)(CCC=C(C)C)(C=C)C
Compound: (11R)-dihydroartemisinic aldehyde
SMILES: [H][C@@]12CCC(C)=C[C@]1([H])[C@@]([H])(CC[C@H]2C)[C@@H](C)C=O
Compound: N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine
SMILES: C[C@H](CCN)[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O