MonarchInit/C3PO huggingface dataset:
Compound: lidocaine hydrochloride monohydrate
SMILES: O.[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C
Compound: methohexital(1-)
SMILES: CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O
Compound: esketamine
SMILES: CN[C@@]1(CCCCC1=O)c1ccccc1Cl
Compound: jacobine
SMILES: C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
Compound: esketamine hydrochloride
SMILES: [Cl-].C[NH2+][C@@]1(CCCCC1=O)c1ccccc1Cl
Compound: ropivacaine
SMILES: CCCN1CCCCC1C(=O)Nc1c(C)cccc1C
Compound: (S)-ropivacaine hydrochloride (anhydrous)
SMILES: [Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
Compound: rolicyclidine
SMILES: C1CCC(CC1)(N1CCCC1)c1ccccc1
Compound: Jamine
SMILES: C1CCN2C[C@]34C[C@@H](C[C@@H]5CCCN(CN6CCCC[C@H]36)[C@@H]45)[C@H]2C1
Compound: gentiobiose octaacetate
SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H]2OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Compound: diphenyl phthalate
SMILES: O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1
Compound: Japonine
SMILES: COc1ccc2n(C)c(-c3ccccc3)c(OC)c(=O)c2c1
Compound: 1-C-(indol-3-yl)glycerol 3-phosphate(2-)
SMILES: OC(COP([O-])([O-])=O)C(O)c1c[nH]c2ccccc12
Compound: streptothricin F
SMILES: [H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN
Compound: streptothricin F(3+)
SMILES: [H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+]
Compound: streptothricin F acid
SMILES: [H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN)[C@H](O)CN
Compound: 1-(L-norvalin-5-yl)pyrraline
SMILES: N[C@@H](CCCn1c(CO)ccc1C=O)C(O)=O
Compound: streptothricin D
SMILES: [H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN
Compound: streptothricin D(5+)
SMILES: [H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+]
Compound: Jasminine
SMILES: COC(=O)c1cncc2[C@H](C)NC(=O)Cc12
Compound: streptothricin D acid
SMILES: [H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)[C@H](O)CN
Compound: naptalam
SMILES: OC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12
Compound: 2',3'-cyclic GMP(1-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12
Compound: streptothricin F acid (pH 7.3)
SMILES: [H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]
Compound: streptothricin D acid (pH 7.3)
SMILES: [H][C@@]1(N\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]
Compound: Jasmone
SMILES: CC\C=C/CC1=C(C)CCC1=O
Compound: (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid
SMILES: N[C@H]1[C@@H](O)C=CC=C1C(O)=O
Compound: 2,3-dihydro-3-hydroxyanthranilic acid
SMILES: NC1C(O)C=CC=C1C(O)=O
Compound: (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid
SMILES: N[C@@H]1[C@H](O)C=CC=C1C(O)=O
Compound: (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid
SMILES: N[C@H]1[C@H](O)C=CC=C1C(O)=O
Compound: (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid
SMILES: N[C@@H]1[C@@H](O)C=CC=C1C(O)=O
Compound: (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
SMILES: [NH3+][C@H]1[C@@H](O)C=CC=C1C([O-])=O
Compound: (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
SMILES: [NH3+][C@@H]1[C@H](O)C=CC=C1C([O-])=O
Compound: 2,3-dihydro-3-hydroxyanthranilic acid zwitterion
SMILES: [NH3+]C1C(O)C=CC=C1C([O-])=O
Compound: (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
SMILES: [NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O
Compound: (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion
SMILES: [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O
Compound: Jatrophatrione
SMILES: C[C@@H]1C[C@H]2C(=C1)\C=C(C)/C(=O)C[C@@H]1C(C)(C)CC(=O)[C@@]1(C)C2=O
Compound: 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
SMILES: NC1C(C=CCC1=O)C(O)=O
Compound: (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
SMILES: N[C@@H]1[C@@H](C=CCC1=O)C(O)=O
Compound: (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
SMILES: N[C@H]1[C@H](C=CCC1=O)C(O)=O
Compound: (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
SMILES: N[C@H]1[C@@H](C=CCC1=O)C(O)=O
Compound: (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
SMILES: N[C@@H]1[C@H](C=CCC1=O)C(O)=O
Compound: (1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
SMILES: [NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O
Compound: Jatrophone
SMILES: C[C@@H]1C[C@@]23OC(CC(C)(C)\C=C\C(=O)\C(C)=C/C2=C1)=C(C)C3=O
Compound: 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
SMILES: [NH3+]C1C(C=CCC1=O)C([O-])=O
Compound: (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
SMILES: [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O
Compound: (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate
SMILES: [NH3+][C@@H]1[C@H](C=CCC1=O)C([O-])=O
Compound: DOSPA trifluoroacetate
SMILES: [O-]C(=O)C(F)(F)F.CCCCCCCC\C=C/CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC\C=C/CCCCCCCC
Compound: (3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine
SMILES: NCCCOP(=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: Jatrorrhizine
SMILES: COc1cc-2c(CC[n+]3cc4c(OC)c(OC)ccc4cc-23)cc1O
Compound: leucodopachrome
SMILES: OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1
Compound: 2',3'-cyclic UMP(1-)
SMILES: OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1ccc(=O)[nH]c1=O
Compound: phenylacetylglycine(1-)
SMILES: [O-]C(=O)CNC(=O)Cc1ccccc1
Compound: 3'-CMP(2-)
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]2O)c(=O)n1
Compound: D-galactosyl-(1->4)-beta-D-glucose
SMILES: OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 2',3'-cyclic CMP(1-)
SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP([O-])(=O)O[C@@H]23)c(=O)n1
Compound: 3-geranyl-4-hydroxybenzoate(1-)
SMILES: CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O
Compound: 2',3'-cyclic AMP(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12
Compound: Jervine
SMILES: C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C2=C1C
Compound: 3'-AMP(2-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O
Compound: enfuvirtide
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Compound: (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate
SMILES: Nc1ccccc1C(=O)\C=C\C=C(\O)C([O-])=O
Compound: (2E)-2-hydroxypenta-2,4-dienoate
SMILES: [H]\C(C=C)=C(/O)C([O-])=O
Compound: 3-hydroxy-D-aspartic acid
SMILES: N[C@H](C(O)C(O)=O)C(O)=O
Compound: BAPTA
SMILES: OC(=O)CN(CC(O)=O)c1ccccc1OCCOc1ccccc1N(CC(O)=O)CC(O)=O
Compound: 5,5'-dimethyl-BAPTA
SMILES: Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(C)ccc2N(CC(O)=O)CC(O)=O)c1
Compound: Jesaconitine
SMILES: CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC
Compound: 5,5'-dibromo-BAPTA
SMILES: OC(=O)CN(CC(O)=O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(O)=O)CC(O)=O
Compound: (3S)-3-hydroxy-D-aspartic acid
SMILES: N[C@H]([C@H](O)C(O)=O)C(O)=O
Compound: (3S)-3-hydroxy-D-aspartate(1-)
SMILES: [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O
Compound: (3R)-3-hydroxy-D-aspartic acid
SMILES: N[C@H]([C@@H](O)C(O)=O)C(O)=O
Compound: (3R)-3-hydroxy-D-aspartate(1-)
SMILES: [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O
Compound: ubiquinol-0
SMILES: COc1c(O)cc(C)c(O)c1OC
Compound: Jionoside B1
SMILES: COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O
Compound: 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer)
SMILES: Cc1nc2c([nH]c(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O
Compound: orphenadrine hydrochloride
SMILES: [Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1C
Compound: N-(4-aminobenzoyl)-L-glutamate
SMILES: Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: 4-hydroxy-L-threonine zwitterion
SMILES: [NH3+][C@@H]([C@H](O)CO)C([O-])=O
Compound: metoclopramide dihydrochloride monohydrate
SMILES: O.[Cl-].[Cl-].CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC
Compound: (S)-ethylmalonyl-CoA
SMILES: CC[C@@H](C(O)=O)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: (2R)-2-hydroxy-2-methylbutanenitrile
SMILES: CC[C@@](C)(O)C#N
Compound: (S)-ethylmalonyl-CoA(5-)
SMILES: CC[C@@H](C([O-])=O)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: Jodrellin A
SMILES: C[C@@H]1C[C@H](OC(C)=O)C23[C@@H](OC(C)=O)O[C@H](C[C@@H]2[C@@]1(C)C1C[C@H]2C=CO[C@H]2O1)C[C@]31CO1
Compound: amoxicilloic acid
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O
Compound: ganglioside GT1b
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: corynomycolic acid
SMILES: CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O
Compound: (2R,3S,2'R)-nadolol
SMILES: CC(C)(C)NC[C@@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12
Compound: (2S,3R,2'S)-nadolol
SMILES: CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12
Compound: Juliflorine
SMILES: C[C@@H]1N[C@H](CCCCCCCCCCC2C=C(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)N3)CN3CCCC23)CC[C@@H]1O
Compound: (2S,3R,2'R)-nadolol
SMILES: CC(C)(C)NC[C@@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12
Compound: (2R,3S,2'S)-nadolol
SMILES: CC(C)(C)NC[C@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12
Compound: R. ruber mycolic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O
Compound: glucose 6-monomycolate (C46)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: ciguatoxin JKLM ring fragment
SMILES: [H][C@@]1(O)C[C@]2([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]2([H])O[C@@]1([H])CC(C)=O
Compound: alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O
Compound: arbutin 6-phosphate(2-)
SMILES: O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O
Compound: Justicidin A
SMILES: COc1cc2c(OC)c3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC
Compound: alpha-D-Galp-(1->4)-D-GalpNAc
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](O)[C@H]2O)[C@@H]1O
Compound: alpha-D-Galp-(1->3)-D-GalpNAc
SMILES: CC(=O)N[C@H]1C(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: (R)-carnitinyl-CoA(3-)
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)C[C@@H](O)C[N+](C)(C)C
Compound: (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-)
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)\C=C\C[N+](C)(C)C
Compound: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GalpNAc
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](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: moricizine hydrochloride
SMILES: [Cl-].CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CCOCC3)c2c1
Compound: Justicidin B
SMILES: COc1cc2cc3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC
Compound: 5-HETE
SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(O)=O
Compound: alpha-D-Galp-(1->3)-alpha-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)-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](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: alpha-D-Gal-(1->4)-beta-D-Gal-(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](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: Juvabione
SMILES: COC(=O)C1=CC[C@@H](CC1)[C@H](C)CC(=O)CC(C)C
Compound: 2-hydroxy-2-methylbutanenitrile
SMILES: CCC(C)(O)C#N
Compound: 9(S)-HPODE(1-)
SMILES: CCCCC\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO
Compound: colneleic acid
SMILES: CCCCC\C=C/C=C/O\C=C\CCCCCCC(O)=O
Compound: colneleate
SMILES: CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O
Compound: Ac-Cha-Arg-Ala-Met-Ala-Ser-Leu-NH2
SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O
Compound: colnelenic acid
SMILES: CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O
Compound: colnelenate
SMILES: CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O
Compound: (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
SMILES: CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO
Compound: (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate
SMILES: CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO
Compound: Ac-Cha-Arg-Tic-Haic-Ser-MeLeu-NH2
SMILES: CC(C)C[C@H](N(C)C(=O)[C@H](CO)NC(=O)C1Cc2cccc3CCC(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4CCCCC4)NC(C)=O)C(=O)N1c23)C(N)=O
Compound: Ac-Cha-Arg-Tic-Met-NH2
SMILES: CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O
Compound: Ac-Cha-Gpg-Tic-Met-NH2
SMILES: CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O
Compound: Ac-Cha-Arg-Disc-Met-NH2
SMILES: CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O
Compound: presilphiperfolan-8beta-ol
SMILES: [H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O
Compound: Ac-Cha-Gpg-Disc-Met-NH2
SMILES: CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O
Compound: Kadsurenone
SMILES: COc1ccc(cc1OC)[C@H]1OC2=CC(=O)C(CC=C)=C[C@]2(OC)[C@@H]1C
Compound: Ac-Cha-Arg-Tic-Met-betaPhPro-NH2
SMILES: CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(N)=O)c1ccccc1
Compound: Ac-Cha-Arg-Tic-Met-betaPhPro-[S(oxaz)L]-NMe2
SMILES: CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1
Compound: Ac-Cha-Gpg-Tic-Met-betaPhPro-[S(oxaz)L]-NMe2
SMILES: CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1
Compound: 5,10-methylenetetrahydrofolate heptaglutamate
SMILES: [H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: Kadsurin A
SMILES: CO[C@@]12CC(=O)C(CC=C)=C[C@]1(OC)[C@H](C)[C@H](O2)c1ccc2OCOc2c1
Compound: UDP-rhamnose(2-)
SMILES: CC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O
Compound: L-canavanine
SMILES: N[C@@H](CCONC(N)=N)C(O)=O
Compound: Ac-Cha-Arg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2
SMILES: CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1
Compound: Ac-Cha-Gpg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2
SMILES: CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1
Compound: Ac-Cha-Gpg-Disc-Nle-betaPhPro-[S(oxaz)L]-NMe2
SMILES: CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1
Compound: tyrosyltyrosine
SMILES: C=1C(=CC=C(C1)O)CC(C(=O)NC(C(O)=O)CC=2C=CC(=CC2)O)N
Compound: Ac-Cha-Arg-Tic-Nle-NHCH2CH2Ph
SMILES: CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NCCc1ccccc1
Compound: Tyr-Tyr
SMILES: C=1C(=CC=C(C1)O)C[C@@H](C(=O)N[C@H](C(O)=O)CC=2C=CC(=CC2)O)N
Compound: kaempferide
SMILES: COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: 3,5-diiodotyrosyl-3,5-diiodotyrosine
SMILES: NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O
Compound: 2-hydroxyethylphosphonic acid(1-)
SMILES: OCCP(O)([O-])=O
Compound: Ac-Cha-Gpg-Tic-Nle-NHCH2CH2Ph
SMILES: CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCCc1ccccc1
Compound: 3,5-diiodo-L-tyrosyl-3,5-diiodo-L-tyrosine
SMILES: N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O
Compound: Ac-Cha-Gpg-Tic-Nle-NHCH2Ph
SMILES: CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCc1ccccc1
Compound: Ac-Cha-Gpg-Tic-Nle-NMeBn
SMILES: CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1
Compound: (2R)-3-sulfopropanediol
SMILES: OC[C@@H](O)CS(O)(=O)=O
Compound: (2R)-3-sulfopropanediol(1-)
SMILES: OC[C@@H](O)CS([O-])(=O)=O
Compound: Ac-Cha-Gpg-Disc-Nle-NMeBn
SMILES: CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1
Compound: 3,5-diiodotyrosyl-3,5-diiodotyrosyl-3,5-diiodotyrosine
SMILES: NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O
Compound: (+)-trans-Pulegol
SMILES: C[C@@H]1CCC([C@@H](O)C1)=C(C)C
Compound: erythrosin B
SMILES: [Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12
Compound: 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid
SMILES: OC[C@@H](O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
Compound: AcTyr(5'P->O)UpO(CH2)6NH2
SMILES: NCCCCCCOP(O)(=O)O[C@@H]1[C@@H](COP(O)(=O)Oc2ccc(C[C@H](N)C(O)=O)cc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Compound: beta-D-Gal-(1->4)-beta-D-Glc-OMe
SMILES: CO[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
Compound: Kalbreclasine
SMILES: OC[C@H]1O[C@@H](O[C@H]2C=C3[C@@H](NC(=O)c4c(O)c5OCOc5cc34)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: all-trans-decaprenyl diphosphate
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\COP(O)(=O)OP(O)(O)=O
Compound: alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: O(6)-ethyl-2'-deoxyguanosine
SMILES: CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
Compound: PD123319
SMILES: CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C
Compound: sulfadiazine hydroxylamine
SMILES: ONc1ccc(cc1)S(=O)(=O)Nc1ncccn1
Compound: nitrososulfadiazine
SMILES: O=Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
Compound: Kallidin
SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: sulfapyridine hydroxylamine
SMILES: ONc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Compound: naproxol
SMILES: COc1ccc2cc(ccc2c1)[C@H](C)CO
Compound: nitrososulfapyridine
SMILES: O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Compound: cyclobutyrol
SMILES: CCC(C(O)=O)C1(O)CCCCC1
Compound: beta-D-GlcpA-(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]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
SMILES: Nc1ccccc1C(=O)\C=C\C=C(\O)C(O)=O
Compound: DOTA
SMILES: OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
Compound: beta-D-GlcpA-(1->3)-beta-D-GlcpNAc
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]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: TETA
SMILES: OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
Compound: beta-D-GlcpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: 5,6,7,8-tetrahydropterin-6-carboxylate
SMILES: Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O
Compound: fondaparinux
SMILES: CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O
Compound: beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GalpNAc-(1->6)]-beta-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: 7-carboxylato-7-deazaguanine
SMILES: Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1
Compound: beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Compound: fondaparinux(10-)
SMILES: CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O
Compound: sodium 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose
SMILES: [Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: phosphorylcholine chloride
SMILES: [Cl-].C[N+](C)(C)CCOP(O)(O)=O
Compound: 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose
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](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1-hexadecanoyl-2-(9-oxononanoyl)-sn-glycero-3-phosphocholine
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCC([H])=O
Compound: 1-O-caproyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine
SMILES: [H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCC)COP(O)(=O)OCC[N+](C)(C)C
Compound: 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose
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](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: sodium N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine
SMILES: [Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: ganglioside GM1
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: tacrolimus (anhydrous)
SMILES: CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC
Compound: disodium 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine
SMILES: [Na+].[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-)
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: distearoyl phosphatidylglycerol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC
Compound: tacrolimus hydrate
SMILES: O.CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC
Compound: alpha-methyl-L-dopa
SMILES: C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O
Compound: N-hippuryl-N(6)-(carboxymethyl)lysine
SMILES: OC(=O)CNCCCCC(NC(=O)CNC(=O)c1ccccc1)C(O)=O
Compound: 2-aminoethyl 4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucoside
SMILES: CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCN
Compound: N(6)-acetonyllysine
SMILES: CC(=O)CNCCCCC(N)C(O)=O
Compound: N(6)-carbamoylmethyllysine
SMILES: NC(CCCCNCC(N)=O)C(O)=O
Compound: N(6)-(2-carboxyethyl)lysine
SMILES: NC(CCCCNCCC(O)=O)C(O)=O
Compound: N(6)-trifluoroacetyl-L-lysine
SMILES: N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O
Compound: N-benzyloxycarbonylaminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranoside
SMILES: CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCNC(=O)OCc1ccccc1
Compound: 1-O-(N-benzyloxycarbonylaminoethyl)-3-O-benzoyl-alpha-anthroside
SMILES: CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OC(=O)c1ccccc1
Compound: N-benzyloxycarbonylaminoethyl-4-azido-3-O-benzoyl-2-O-methyl-4,6-dideoxy-alpha-D-glucopyranoside
SMILES: CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1
Compound: anthropyranosyl-(1->3)-Rhap-(1->3)-Rhap-(1->2)-Rhap
SMILES: CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O[C@H]3C(O)O[C@@H](C)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O
Compound: 8-chloro-2'-deoxyguanosine
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Cl)nc2c(=O)[nH]1
Compound: 8-bromo-2'-deoxyguanosine
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Br)nc2c(=O)[nH]1
Compound: 4-fluorofentanyl
SMILES: CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccc(F)cc1
Compound: alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-D-Manp
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](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](O)[C@@H]1O
Compound: belinostat
SMILES: ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1
Compound: BML-210
SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
Compound: romidepsin
SMILES: C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C
Compound: carfentanil
SMILES: CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC
Compound: 3-sulfino-L-alanine(1-)
SMILES: [NH3+][C@@H](CS([O-])=O)C([O-])=O
Compound: alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol
SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[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]1O
Compound: alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-L-Hepp-(1->5)-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO
Compound: S-nitroso-L-cysteinylglycine
SMILES: N[C@@H](CSN=O)C(=O)NCC(O)=O
Compound: 4-methyl-5-pentylbenzene-1,3-diol
SMILES: CCCCCc1cc(O)cc(O)c1C
Compound: kanamycin A sulfate
SMILES: OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-L-Rhap-(1->3)-D-ribitol
SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol
SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: 3-methylfentanyl
SMILES: CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c1ccccc1
Compound: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol
SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[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]1O
Compound: lofentanyl
SMILES: CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1C)C(=O)OC
Compound: alpha-L-Rhap-(1->4)-D-ribitol
SMILES: C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O
Compound: sorgoleone(1-)
SMILES: COC1=CC(=O)C([O-])=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O
Compound: thienylfentanyl
SMILES: CCC(=O)N(C1CCN(CC1)CCc1cccs1)c1ccccc1
Compound: 1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline
SMILES: COc1cc2cnc3n(nc(Cc4ccccc4)c3c2cc1OC)-c1ccccc1
Compound: Kandelin A-1
SMILES: O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3OC(=O)C[C@H](c5ccc(O)c(O)c5)c43)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol
SMILES: C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol
SMILES: C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[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]1O
Compound: N-methylfentanyl
SMILES: CCC(=O)N(C1CCN(C)CC1)c1ccccc1
Compound: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate
SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[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]1O
Compound: carboxyfentanyl
SMILES: OC(=O)CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1
Compound: alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate
SMILES: C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[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]1O
Compound: alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate
SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[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]1O
Compound: Kansuinine B
SMILES: C[C@H]1[C@@H]2O[C@H]2C(C)(C)C(=O)[C@H](O)[C@@H](OC(=O)c2ccccc2)C(=C)[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H](OC(C)=O)[C@](C)(O)[C@H](O)[C@]2(OC(C)=O)C1=O
Compound: alpha-D-Glcp-(1->3)-beta-D-Glcp
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysine dicyclohexylammonium salt
SMILES: C1CCC(CC1)[NH2+]C1CCCCC1.[O-]C(=O)[C@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)NC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: N-(4-aminobenzoyl)-L-glutamic acid
SMILES: Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: 4-chlorocinnamic acid
SMILES: OC(=O)\C=C\c1ccc(Cl)cc1
Compound: sorgoleone
SMILES: COC1=CC(=O)C(O)=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O
Compound: 3-methylcinnamic acid
SMILES: Cc1cccc(\C=C\C(O)=O)c1
Compound: dTDP-rhamnose
SMILES: CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C(O)C(O)C1O
Compound: Karakin
SMILES: O[C@H]1[C@H](O)[C@@H](OC(=O)CC[N+]([O-])=O)[C@H](OC(=O)CC[N+]([O-])=O)O[C@@H]1COC(=O)CC[N+]([O-])=O
Compound: 3-geranyl-4-hydroxybenzoic acid
SMILES: CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C(O)=O
Compound: (E)-4-(trimethylammonio)but-2-enoyl-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)\C=C\C[N+](C)(C)C
Compound: 7-carboxy-7-deazaguanine
SMILES: Nc1nc2[nH]cc(C(O)=O)c2c(=O)[nH]1
Compound: 5,6,7,8-tetrahydropterin-6-carboxylic acid
SMILES: Nc1nc2NCC(Nc2c(=O)[nH]1)C(O)=O
Compound: Mo(V)-molybdopterin cytosine dinucleotide
SMILES: [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2
Compound: oxotungsten-bis(molybdopterin guanine dinucleotide)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3
Compound: N-hydroxy-L-isoleucine
SMILES: CC[C@H](C)[C@H](NO)C(O)=O
Compound: karakoline
SMILES: [H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@]2([H])[C@@]4(C)CC[C@H](O)[C@@]32C1N(CC)C4
Compound: N-hydroxy-L-isoleucinate
SMILES: CC[C@H](C)[C@H](NO)C([O-])=O
Compound: N,N-dihydroxy-L-isoleucine
SMILES: CC[C@H](C)[C@H](N(O)O)C(O)=O
Compound: N,N-dihydroxy-L-isoleucinate
SMILES: CC[C@H](C)[C@H](N(O)O)C([O-])=O
Compound: 2-methylbutanal oxime
SMILES: [H]C(=NO)C(C)CC
Compound: (E)-2-methylbutanal oxime
SMILES: [H]\C(=N/O)C(C)CC
Compound: (Z)-2-methylbutanal oxime
SMILES: [H]\C(=N\O)C(C)CC
Compound: N-hydroxy-L-valine
SMILES: CC(C)[C@H](NO)C(O)=O
Compound: Karwinaphthol B
SMILES: COc1cc(OC)c2c(O)c3[C@@H](C)O[C@@H](C)Cc3cc2c1
Compound: N-hydroxy-L-valinate
SMILES: CC(C)[C@H](NO)C([O-])=O
Compound: N,N-dihydroxy-L-valine
SMILES: CC(C)[C@H](N(O)O)C(O)=O
Compound: N,N-dihydroxy-L-valinate
SMILES: CC(C)[C@H](N(O)O)C([O-])=O
Compound: (E)-2-methylpropanal oxime
SMILES: [H]\C(C(C)C)=N/O
Compound: (Z)-2-methylpropanal oxime
SMILES: [H]\C(C(C)C)=N\O
Compound: 4-nitrophenyl phosphate(2-)
SMILES: [O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1
Compound: ferroheme d1
SMILES: Cc1c(CCC(O)=O)c2C=c3c(\C=C\C(O)=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O
Compound: drimenol
SMILES: [H][C@@]12CC=C(C)[C@H](CO)[C@@]1(C)CCCC2(C)C
Compound: 2,3-dihydro-3-oxoanthranilic acid
SMILES: NC1C(=O)C=CC=C1C(O)=O
Compound: Karwinskione
SMILES: COc1cc(OC)c2cc3C(C)OC(C)Cc3c(-c3ccc4cc5CC(C)(O)CC(=O)c5c(O)c4c3O)c2c1
Compound: 2,3-dihydro-3-oxoanthranilate
SMILES: NC1C(=O)C=CC=C1C([O-])=O
Compound: desferriexochelin 772MS
SMILES: COC(=O)CCCCCC(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O
Compound: clenbuterol(1+)
SMILES: CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1
Compound: 3''-hydroxy-geranylhydroquinone
SMILES: CC(C)=CCC\C(CO)=C\Cc1cc(O)ccc1O
Compound: kavapyrone
SMILES: COc1cc(oc(=O)c1)[C@@H]1O[C@H]1c1ccccc1
Compound: D-alanyl-(R)-lactic acid
SMILES: C[C@@H](N)C(=O)O[C@H](C)C(O)=O
Compound: D-alanyl-(R)-lactic acid zwitterion
SMILES: C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O
Compound: exochelin 772SM
SMILES: COC(=O)CCCCCC1=[O][Fe+3]2345[O-]N6CCCCC(NC(=O)CC(C)OC(=O)C(CCCCN1[O-]2)NC(=O)C1COC(C2=CC=CC=C2[O-]3)=[N]41)C6=[O]5
Compound: desferrimycobactin T
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c1ccccc1O)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O
Compound: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Kawain
SMILES: COC1=CC(=O)O[C@H](C1)\C=C\c1ccccc1
Compound: metoclopramide(1+)
SMILES: CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Compound: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: metoclopramide(2+)
SMILES: CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC
Compound: alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: mycobactin T:iron
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]2NC(=O)[C@H]3COC4=[N+]3[Fe+]3(ON5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=[O+]3)(Oc2ccccc42)O1
Compound: alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: eletriptan hydrobromide
SMILES: Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
Compound: eletriptan(1+)
SMILES: [H][N+]1(C)CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
Compound: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Kazinol A
SMILES: CC(C)=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)c(CC=C(C)C)c(O)c1O
Compound: L-pipecolic acid zwitterion
SMILES: [H][C@]1(CCCC[NH2+]1)C([O-])=O
Compound: 7,8-dihydromonapterin 3-triphosphate(4-)
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O
Compound: beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O
Compound: beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-GalpNAc-(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](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 7,8-dihydromonapterin 3-triphosphate
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O
Compound: buclizine(2+)
SMILES: CC(C)(C)c1ccc(C[NH+]2CC[NH+](CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1
Compound: buclizine dihydrochloride
SMILES: Cl.Cl.CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1
Compound: 2'-deoxyinosine 5'-phosphate(2-)
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O
Compound: beta-D-Tyvp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OMe
SMILES: CO[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](C)[C@@H](O)C[C@@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O
Compound: D-penicillamine disulfide
SMILES: CC(C)(SSC(C)(C)[C@@H](N)C(O)=O)[C@@H](N)C(O)=O
Compound: N-acetyl-D-penicillamine
SMILES: CC(=O)N[C@@H](C(O)=O)C(C)(C)S
Compound: 3-decenoic acid
SMILES: [H]C(CCCCCC)=C([H])CC(O)=O
Compound: beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol
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)OP(O)(=O)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]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O
Compound: carteolol(1+)
SMILES: CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12
Compound: anileridine
SMILES: CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1
Compound: 2-hexenoic acid
SMILES: [H]C(CCC)=C([H])C(O)=O
Compound: anileridine(2+)
SMILES: CCOC(=O)C1(CC[NH+](CCc2ccc([NH3+])cc2)CC1)c1ccccc1
Compound: anileridine dihydrochloride
SMILES: Cl.Cl.CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1
Compound: N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid
SMILES: Nc1ccc(CCN2CCC(CC2)(C(O)=O)c2ccccc2)cc1
Compound: ketamine
SMILES: CNC1(CCCCC1=O)c1ccccc1Cl
Compound: beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OCH2CH2SiMe3
SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O
Compound: beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol
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)OP(O)(=O)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]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O
Compound: beta-D-Tyvp-(1->3)-beta-D-GalpNAc
SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O
Compound: methyl beta-D-tyvelopyranoside
SMILES: CO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O
Compound: promethazine(1+)
SMILES: CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C
Compound: ditrans,polycis-undecaprenol
SMILES: C(/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C)O
Compound: monosodium benzylpenicilloate
SMILES: [Na+].[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O
Compound: succinylcholine chloride (anhydrous)
SMILES: [Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
Compound: benzylpenicilloate(1-)
SMILES: [H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O
Compound: benzylpenicilloic acid
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(O)=O
Compound: benzylpenillamine
SMILES: CC(C)(S)[C@H](C(O)=O)n1ccnc1Cc1ccccc1
Compound: succinylcholine chloride dihydrate
SMILES: O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
Compound: 2-benzyl-4-sodium oxidomethylene-5-oxazolone
SMILES: [Na+].[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O
Compound: beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-)
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)OP([O-])(=O)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]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O
Compound: 2-benzyl-4-oxidomethylene-5-oxazolone(1-)
SMILES: [H]C([O-])=C1N=C(Cc2ccccc2)OC1=O
Compound: 2-benzyl-4-hydroxymethylene-5-oxazolone
SMILES: [H]C(O)=C1N=C(Cc2ccccc2)OC1=O
Compound: ketanserin
SMILES: Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O
Compound: beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-)
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)OP([O-])(=O)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]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O
Compound: L-seryl-AMP(1-)
SMILES: N[C@@H](CO)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: flavoxate(1+)
SMILES: Cc1c(oc2c(cccc2c1=O)C(=O)OCC[NH+]1CCCCC1)-c1ccccc1
Compound: 3-methylflavone-8-carboxylic acid
SMILES: Cc1c(oc2c(cccc2c1=O)C(O)=O)-c1ccccc1
Compound: 2-(piperidin-1-yl)ethanol
SMILES: OCCN1CCCCC1
Compound: beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol
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)OP(O)(=O)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
Compound: beta-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: beta-D-Galp-(1->3)-beta-D-GlcpNAc
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: beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-)
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)OP([O-])(=O)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
Compound: alpha-D-galactosyl group
SMILES: C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: hesperetin(1-)
SMILES: COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1
Compound: Ketobemidone
SMILES: CCC(=O)C1(CCN(C)CC1)c1cccc(O)c1
Compound: brevetoxin A
SMILES: [H][C@@]12C\C=C/C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC(=O)O[C@@]6([H])C[C@@H](C)C[C@@]5(C)O[C@@]4([H])C[C@H](C)[C@@]3([H])O[C@@]1([H])C\C=C/[C@@]1([H])O[C@@]3(C)C[C@@]4([H])O[C@@]5([H])[C@@H](O)C[C@@H](CC(=C)C=O)O[C@]5([H])C[C@]4([H])O[C@]3([H])CCC[C@]1([H])O2
Compound: alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol
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)OP(O)(=O)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
Compound: alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-)
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)OP([O-])(=O)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
Compound: alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate
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)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-)
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)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: ciguatoxin HIJKLM ring fragment
SMILES: [H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@](C)(CO)[C@H](O)C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2
Compound: NiFe3S4 cluster
SMILES: S12[Ni]3S4[Fe]5S3[Fe]1S5[Fe]24