MonarchInit/C3PO huggingface dataset:
Compound: (1S,2R,1'S,2'R)-doxacurium
SMILES: COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC
Compound: (1S,2R,1'S,2'R)-doxacurium chloride
SMILES: [Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC
Compound: [(1E)-3,3-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-1-yl]zirconocene chloride
SMILES: CC(C)(C)\C=C(/B1OC(C)(C)C(C)(C)O1)[Zr]123456789(Cl)C%10C1C2C3C4%10.C51C6C7C8C91
Compound: CMP-3-deoxy-alpha-D-manno-octulosonate(2-)
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)CO
Compound: Isobatatasin I
SMILES: COc1cc(OC)c2c(ccc3cc(O)c(OC)cc23)c1
Compound: agrocybin
SMILES: CCC#CC#CC#CC(N)=O
Compound: doxapram hydrochloride (anhydrous)
SMILES: [Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1
Compound: glyoxamide
SMILES: NC(=O)C=O
Compound: (R)-doxapram
SMILES: CCN1C[C@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1
Compound: (S)-doxapram
SMILES: CCN1C[C@@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1
Compound: (R)-dyphylline
SMILES: Cn1c2ncn(C[C@@H](O)CO)c2c(=O)n(C)c1=O
Compound: (S)-dyphylline
SMILES: Cn1c2ncn(C[C@H](O)CO)c2c(=O)n(C)c1=O
Compound: ecothiopate iodide
SMILES: [I-].CCOP(=O)(OCC)SCC[N+](C)(C)C
Compound: Isobetanin
SMILES: OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: benzyl bromide
SMILES: BrCc1ccccc1
Compound: Isoboldine
SMILES: COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(O)c-2c34)cc1O
Compound: myrophine
SMILES: [H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45
Compound: beta-D-Gal-(1->4)-alpha-D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-L-Hep
SMILES: [H][C@@]1(O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]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)[C@@H](O)CO
Compound: myrophine hydrochloride
SMILES: Cl.[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45
Compound: D-fructofuranuronate
SMILES: OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O
Compound: emedastine difumarate
SMILES: OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1
Compound: 3-O-alpha-abequopyranosyl-alpha-D-mannopyranose
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@H]1O
Compound: alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap
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](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O
Compound: isobrucein A
SMILES: [H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)CC(C)C)C(=O)O2)C(=O)OC
Compound: pandangolide 1
SMILES: C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1
Compound: pandangolide 1a
SMILES: C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1
Compound: enalaprilat dihydrate
SMILES: O.O.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: aloesone
SMILES: CC(=O)Cc1cc(=O)c2c(C)cc(O)cc2o1
Compound: (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)
SMILES: [H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: Isobrucein B
SMILES: COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Compound: encainide hydrochloride
SMILES: Cl.COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C
Compound: keto-D-fructuronate
SMILES: OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O
Compound: alpha-D-fructuronate
SMILES: OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O
Compound: beta-D-fructuronate
SMILES: OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O
Compound: XDP(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O
Compound: XTP(3-)
SMILES: O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O
Compound: 2-imino-3-(7-chloroindol-3-yl)propionate(1-)
SMILES: [O-]C(=O)C(=N)Cc1c[nH]c2c(Cl)cccc12
Compound: gamma-aminobutyric acid zwitterion
SMILES: [NH3+]CCCC([O-])=O
Compound: ureidoperacrylic acid
SMILES: NC(=O)N\C=C/C(=O)OO
Compound: isobutrin
SMILES: OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: ureidoacrylic acid
SMILES: NC(=O)N\C=C/C(O)=O
Compound: ureidoacrylate
SMILES: NC(=O)N\C=C/C([O-])=O
Compound: (Z)-3-aminoperacrylic acid
SMILES: C(/C=C\N)(=O)OO
Compound: (Z)-3-aminoacrylic acid
SMILES: C(/C=C\N)(=O)O
Compound: (Z)-3-aminoacrylate
SMILES: C(/C=C\N)(=O)[O-]
Compound: glutathione amide zwitterion
SMILES: NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: glutathione amide disulfide dizwitterion
SMILES: NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(N)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O
Compound: 3-iodo-L-tyrosine zwitterion
SMILES: [NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O
Compound: 3-nitropropanoate
SMILES: [O-]C(CC[N+]([O-])=O)=O
Compound: Isobutylphendienamide
SMILES: CC(C)CNC(=O)\C=C\C=C\Cc1ccccc1
Compound: caspofungin acetate
SMILES: CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC
Compound: entecavir hydrate
SMILES: O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C
Compound: thermosperminium(4+)
SMILES: [NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+]
Compound: 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-)
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O
Compound: dopaminium(1+)
SMILES: [NH3+]CCc1ccc(O)c(O)c1
Compound: 2-phosphonato-L-lactate(3-)
SMILES: C[C@H](OP([O-])([O-])=O)C([O-])=O
Compound: F420-0(3-)
SMILES: C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C([O-])=O
Compound: ecgoninium methyl ester(1+)
SMILES: [H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)[NH+]2C
Compound: dihydroergocornine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
Compound: N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+)
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]([NH3+])C(O)O[C@@H]1CO
Compound: N-formylmaleamate
SMILES: [O-]C(=O)\C=C/C(=O)NC=O
Compound: dihydroergocristine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
Compound: methylmalonyl-CoA(5-)
SMILES: CC(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: 4-O-phosphohygromycin B(1+)
SMILES: C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP([O-])([O-])=O
Compound: dihydro-alpha-ergocryptine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
Compound: Isobutyrylmallotochromene
SMILES: COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)C(C)C)c1O
Compound: coenzyme F420-1(4-)
SMILES: C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: beta-ergocryptine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34
Compound: N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine
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](N)C(O)O[C@@H]1CO
Compound: coenzyme alpha-F420-3(6-)
SMILES: C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=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
Compound: 5,6,7,8-tetrahydrosarcinapterin(4-)
SMILES: [H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1
Compound: dihydro-beta-ergocryptine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
Compound: N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine
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](N)[C@@H](O)O[C@@H]1CO
Compound: N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-glucosamine
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](N)[C@H](O)O[C@@H]1CO
Compound: Isocaryophyllene
SMILES: C\C1=C\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
Compound: N-formylmaleamic acid
SMILES: OC(=O)\C=C/C(=O)NC=O
Compound: 2,5-bis(5-carboxy-3-ethyl-4-methylpyrrol-2-ylmethyl)-3,4-diethylpyrrole
SMILES: CCc1c(C)c([nH]c1Cc1[nH]c(Cc2[nH]c(C(O)=O)c(C)c2CC)c(CC)c1CC)C(O)=O
Compound: ciprofloxacin hydrochloride hydrate
SMILES: O.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Compound: ciprofloxacin dihydrochloride
SMILES: Cl.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Compound: isochamaejasmin
SMILES: Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1
Compound: 9',9'-bis{4-[bis(2-hydroxyethyl)amino]phenyl}-9,9,9'',9''-tetrahexyl-9H,9'H,9''H-2,2':7',2''-terfluorene
SMILES: CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(cc12)-c1ccc2-c3ccc(cc3C(c3ccc(cc3)N(CCO)CCO)(c3ccc(cc3)N(CCO)CCO)c2c1)-c1ccc2-c3ccccc3C(CCCCCC)(CCCCCC)c2c1
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe
SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe
SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe
SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: amorolfine
SMILES: CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1
Compound: (S)-2-ureidoglycine
SMILES: N[C@@H](NC(N)=O)C(O)=O
Compound: beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO
Compound: (S)-2-ureidoglycine zwitterion
SMILES: NC(=O)N[C@H]([NH3+])C([O-])=O
Compound: columbianetin
SMILES: CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21
Compound: N. meningiditis L7 lipoundecasaccharide
SMILES: [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]5O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]4O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO
Compound: Isochlorogenic acid b
SMILES: [C@@H]1([C@@H](C[C@@](C(O)=O)(O)C[C@H]1O)OC(/C=C/C=2C=C(C(O)=CC2)O)=O)OC(/C=C/C=3C=C(C(O)=CC3)O)=O
Compound: neopinone(1+)
SMILES: COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35
Compound: pentosidine
SMILES: N[C@@H](CCCCn1cccc2nc(NCCC[C@H](N)C(O)=O)nc12)C(O)=O
Compound: 4-azabenzimidazole
SMILES: c1cnc2nc[nH]c2c1
Compound: thebaine(1+)
SMILES: COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45
Compound: beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine
SMILES: O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](O[C@@H](O)[C@@H]([C@H]2O)NC(=O)C)CO
Compound: D-glycero-D-manno-heptose 7-phosphate(2-)
SMILES: [H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O
Compound: 2-methyl-beta-carbolinium-6-ol
SMILES: C[n+]1ccc2c(c1)[nH]c1ccc(O)cc21
Compound: D-glycero-D-manno-heptose 1,7-bisphosphate(4-)
SMILES: [H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O
Compound: (3S,6E)-nerolidol
SMILES: CC(C)=CCC\C(C)=C\CC[C@](C)(O)C=C
Compound: (3R,6E)-nerolidol
SMILES: CC(C)=CCC\C(C)=C\CC[C@@](C)(O)C=C
Compound: Isochondrodendrine
SMILES: COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5c(O)c(OC)cc6CCN(C)[C@H](Cc7ccc(Oc(c1O)c23)cc7)c56)cc4
Compound: alpha-selinene
SMILES: [H][C@]1(CC[C@@]2(C)CCC=C(C)[C@]2([H])C1)C(C)=C
Compound: argpyrimidine
SMILES: Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O
Compound: methylglyoxal-lysine dimer
SMILES: Cc1cn(CCCC[C@H](N)C(O)=O)c[n+]1CCCC[C@H](N)C(O)=O
Compound: glyoxal-lysine dimer
SMILES: N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(O)=O)c1)C(O)=O
Compound: ADP-D-glycero-beta-D-manno-heptose
SMILES: [H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: ADP-D-glycero-beta-D-manno-heptose(2-)
SMILES: [H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: 1-(5-carboxypentyl)pyrraline
SMILES: OCc1ccc(C=O)n1CCCCCC(O)=O
Compound: GDP-D-glycero-alpha-D-manno-heptose
SMILES: [H][C@@]1(O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: 1-butylpyrraline
SMILES: CCCCn1c(CO)ccc1C=O
Compound: GDP-D-glycero-alpha-D-manno-heptose(2-)
SMILES: [H][C@@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: 1-propylpyrraline
SMILES: CCCn1c(CO)ccc1C=O
Compound: 1-(L-norleucin-6-yl)pyrraline
SMILES: N[C@@H](CCCCn1c(CO)ccc1C=O)C(O)=O
Compound: 1-neopentylpyrraline
SMILES: CC(C)(C)Cn1c(CO)ccc1C=O
Compound: 3'-O-methyltricetin
SMILES: COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Compound: neopentyl glycosyl pyrrole
SMILES: CC(C)(C)Cn1ccc(C(O)C(O)CO)c1C=O
Compound: pyrrole-2-carboxaldehyde
SMILES: [H]C(=O)c1ccc[nH]1
Compound: 3',5'-di-O-methyltricetin
SMILES: COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Compound: 1-propyl-2-hydroxyacetylpyrrole
SMILES: CCCn1cccc1C(=O)CO
Compound: 2-acetylpyrrole
SMILES: CC(=O)c1ccc[nH]1
Compound: 1-methyl-2-acetylpyrrole
SMILES: CC(=O)c1cccn1C
Compound: 2-acetylfuran
SMILES: CC(=O)c1ccco1
Compound: 2,5-furandimethanol
SMILES: OCc1ccc(CO)o1
Compound: beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)
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)OC1OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C
Compound: N(alpha)-formyl-N(epsilon)-fructosyllysine
SMILES: [H]C(=O)N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
Compound: alpha-tyvelopyranosyl-(1->3)-beta-D-mannopyranose
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O
Compound: alpha-tyvelopyranose
SMILES: C[C@H]1O[C@H](O)[C@@H](O)C[C@@H]1O
Compound: alpha-paratopyranosyl-(1->3)-alpha-D-mannopyranose
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@@H]1O
Compound: Isococculidine
SMILES: CO[C@@H]1C[C@@]23[C@H](CCN2CCc2ccc(OC)cc32)C=C1
Compound: N,N-dimethyl-4-nitrosoaniline
SMILES: CN(C)c1ccc(cc1)N=O
Compound: 4-(hydroxylamino)-N,N-dimethylaniline
SMILES: CN(C)c1ccc(NO)cc1
Compound: alpha-abequopyranose
SMILES: C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O
Compound: moxalactam
SMILES: CO[C@]1(NC(=O)C(C(O)=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O
Compound: alpha-D-paratopyranose
SMILES: C[C@H]1O[C@H](O)[C@H](O)C[C@@H]1O
Compound: 6-O-(1-O-stearoyl-sn-glycero-3-phosphono)-1D-myo-inositol
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 1-(4-sulfophenyl)-3-carboxy-4-amino-5-oxopyrazole
SMILES: NC1C(=O)N(N=C1C(O)=O)c1ccc(cc1)S(O)(=O)=O
Compound: (+)-trans-Piperitenol
SMILES: CC(C)[C@H]1CCC(C)=C[C@@H]1O
Compound: Isocorydine
SMILES: COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O
Compound: pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: D-glycero-D-manno-heptose 1-phosphate(2-)
SMILES: [H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: 3-amino-4-hydroxybenzoate
SMILES: Nc1cc(ccc1O)C([O-])=O
Compound: laricitrin(1-)
SMILES: COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]
Compound: sulfoglycolithocholate(2-)
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O
Compound: glycolithocholate
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: UDP-6-sulfoquinovose(3-)
SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CS([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: Isodictamnine
SMILES: Cn1c2occc2c(=O)c2ccccc12
Compound: daptomycin
SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O
Compound: vitexin 2''-O-alpha-L-rhamnoside(1-)
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
Compound: 3'-O-methyltricetin(1-)
SMILES: COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1
Compound: 3',5'-di-O-methyltricetin(1-)
SMILES: COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1
Compound: Isodiospyrin
SMILES: Cc1cc2C(=O)C=CC(=O)c2c(O)c1-c1c(C)cc(O)c2C(=O)C=CC(=O)c12
Compound: 3',4',5'-O-trimethyltricetin(1-)
SMILES: COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1
Compound: CoA-glutathione(5-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O
Compound: (5Z,7E,9E,14Z,17Z)-icosapentaenoate
SMILES: CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O
Compound: Isodomedin
SMILES: CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](O)[C@@]3([C@H](O)C[C@@H]2C1(C)C)C(=O)C4=C
Compound: undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O
Compound: lipid II(3-)
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C)C([O-])=O)C([O-])=O
Compound: (+)-epitaxifolin(1-)
SMILES: O[C@@H]1[C@@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1
Compound: L-proline zwitterion
SMILES: [O-]C(=O)[C@@H]1CCC[NH2+]1
Compound: Isodonal
SMILES: CC(=O)OC[C@@]12[C@H](CCC(C)(C)[C@H]1C=O)OC(=O)[C@@]13C[C@@H](C[C@H](O)[C@@H]21)C(=C)C3=O
Compound: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-)
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: cis-3-hydroxy-L-proline zwitterion
SMILES: O[C@@H]1CC[NH2+][C@@H]1C([O-])=O
Compound: tricetin(1-)
SMILES: Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1
Compound: N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C
Compound: pelargonidin 3-O-rutinoside betaine
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: cobalt-sirohydrochlorin(8-)
SMILES: C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)C(CCC([O-])=O)=C3CC([O-])=O
Compound: Isoetharine
SMILES: CCC(NC(C)C)C(O)c1ccc(O)c(O)c1
Compound: estrone 3-sulfate(1-)
SMILES: [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21
Compound: N-formyl-D-kynurenine zwitterion
SMILES: [H]C(=O)Nc1ccccc1C(=O)C[C@@H]([NH3+])C([O-])=O
Compound: siroheme(8-)
SMILES: C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CC([O-])=O)c(CCC([O-])=O)c6C=C7C(CCC([O-])=O)=C(CC([O-])=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O
Compound: micafungin
SMILES: CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O
Compound: cobalt-precorrin-2(8-)
SMILES: C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)=C(CCC([O-])=O)C3CC([O-])=O
Compound: clinolamide
SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC1CCCCC1
Compound: cocaine(1+)
SMILES: [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C
Compound: N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)
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(O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C
Compound: isoetin
SMILES: Oc1cc(O)c2c(c1)oc(cc2=O)-c1cc(O)c(O)cc1O
Compound: cobalt-precorrin-3(8-)
SMILES: CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co--]357)=C(CCC([O-])=O)C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O
Compound: cobalt-precorrin-4(7-)
SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O
Compound: cobalt-precorrin-5A(7-)
SMILES: CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O
Compound: cobalt-precorrin-5B(8-)
SMILES: C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O
Compound: cobalt-precorrin-6A(7-)
SMILES: C[C@@]1(CCC([O-])=O)C(CC([O-])=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]23C)C(CC([O-])=O)=C1CCC([O-])=O
Compound: 2-methoxy-4-nitrophenyl isocyanate
SMILES: COc1cc(ccc1N=C=O)[N+]([O-])=O
Compound: 2-phenylethyl isocyanate
SMILES: O=C=NCCc1ccccc1
Compound: dipropyl phthalate
SMILES: CCCOC(=O)c1ccccc1C(=O)OCCC
Compound: ertapenem sodium
SMILES: [Na+].[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O
Compound: ertapenem(1-)
SMILES: [H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O
Compound: erythrityl tetranitrate
SMILES: [O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O
Compound: (R)-esmolol
SMILES: COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1
Compound: (S)-esmolol
SMILES: COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1
Compound: 6-O-sinapoyl-D-glucono-1,5-lactone
SMILES: COc1cc(cc(OC)c1O)\C=C\C(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]
SMILES: O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Compound: 4-O-feruloyl-D-quinate
SMILES: COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C([O-])=O
Compound: Isofebrifugine
SMILES: OC1(Cn2cnc3ccccc3c2=O)C[C@@H]2NCCC[C@@H]2O1
Compound: O-phosphoviomycin(1+)
SMILES: [H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O
Compound: viomycin(3+)
SMILES: [H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O
Compound: galactitol 1-phosphate(2-)
SMILES: OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O
Compound: D-glucitol 6-phosphate(2-)
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O
Compound: phosphoethanolamine-Kdo2-lipid A(6-)
SMILES: [H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP([O-])([O-])=O)C([O-])=O)[C@H](O)CO
Compound: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate
SMILES: O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O
Compound: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate
SMILES: O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O
Compound: isofenphos
SMILES: CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
Compound: alpha,alpha-trehalose-2-sulfate(1-)
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: SL659
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O
Compound: SL1278
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
Compound: sulfolipid-1(1-)
SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O
Compound: S881
SMILES: C[C@@H](CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)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)OS([O-])(=O)=O
Compound: 2,5-dimethylphenyl isocyanate
SMILES: Cc1ccc(C)c(c1)N=C=O
Compound: 3,4-dimethylphenyl isocyanate
SMILES: Cc1ccc(cc1C)N=C=O
Compound: 2-tolyl isocyanate
SMILES: Cc1ccccc1N=C=O
Compound: UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose(2-)
SMILES: C[C@@H]1O[C@H](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](NC(C)=O)[C@@H](O)C1=O
Compound: Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor(3-)
SMILES: [H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=S)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3
Compound: aliskiren
SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
Compound: L-cysteinyl sulfurated eukaryotic molybdenum cofactor(2-)
SMILES: [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2
Compound: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl(1-) group
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(C)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO
Compound: streptidine 6-phosphate zwitterion
SMILES: NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O
Compound: N(5)-[(hydroxyamino)(imino)methyl]-L-ornithinium(1+)
SMILES: [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O
Compound: 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate
SMILES: [H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C([O-])=O
Compound: 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate
SMILES: [H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C([O-])=O
Compound: isoficine
SMILES: CN1CCCC1c1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1
Compound: N(5)-[amino(hydroxyimino)methyl]-L-ornithine zwitterion
SMILES: NC(NCCC[C@H]([NH3+])C([O-])=O)=NO
Compound: (R)-nipecotamide
SMILES: NC(=O)[C@@H]1CCCNC1
Compound: alpha,alpha-trehalose-2-sulfate
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (S)-nipecotamide
SMILES: NC(=O)[C@H]1CCCNC1
Compound: nipecotamide
SMILES: NC(=O)C1CCCNC1
Compound: (R)-nipecotamide(1+)
SMILES: NC(=O)[C@@H]1CCC[NH2+]C1
Compound: sphingosine 1-phosphate(1-)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O
Compound: (R)-nipecotic acid zwitterion
SMILES: [O-]C(=O)[C@@H]1CCC[NH2+]C1
Compound: ammonium hexachloropalladate
SMILES: [NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl
Compound: N(6)-(1-carboxyethyl)-L-lysine
SMILES: CC(NCCCC[C@H](N)C(O)=O)C(O)=O
Compound: hexachloropalladate(2-)
SMILES: Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl
Compound: ammonium hexachlororhodate(III)
SMILES: [NH4+].[NH4+].[NH4+].Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl
Compound: (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILES: O[C@H]1C=CC=C[C@]1(O)C([O-])=O
Compound: hexachlororhodate(3-)
SMILES: Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl
Compound: (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILES: O[C@@H]1C=CC=C[C@@]1(O)C([O-])=O
Compound: ammonium hexachloroiridate
SMILES: [NH4+].[NH4+].Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl
Compound: hexachloroiridate(2-)
SMILES: Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl
Compound: ammonium hexachlororuthenate
SMILES: [NH4+].[NH4+].Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl
Compound: hexachlororuthenate(2-)
SMILES: Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl
Compound: ammonium hexachlororhodate
SMILES: [NH4+].[NH4+].Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl
Compound: hexachlororhodate(2-)
SMILES: Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl
Compound: ammonium tetrachloroplatinate
SMILES: [NH4+].[NH4+].Cl[Pt--](Cl)(Cl)Cl
Compound: ammonium tetrachloropalladate
SMILES: [NH4+].[NH4+].Cl[Pd--](Cl)(Cl)Cl
Compound: isoflurane
SMILES: FC(F)OC(Cl)C(F)(F)F
Compound: tetrachloropalladate(2-)
SMILES: Cl[Pd--](Cl)(Cl)Cl
Compound: beta-D-Galp-(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]2O)[C@@H]1O
Compound: (E)-4,8-dimethyl-1,3,7-nonatriene
SMILES: CC(C)=CCC\C(C)=C\C=C
Compound: alpha-D-Gal-(1->3)-alpha-D-Gal-OMe
SMILES: CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru
SMILES: OC[C@H]1OC(CO)(O[C@@H]2O[C@H](CO[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](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Compound: PNCMB
SMILES: [H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O
Compound: isogentisin
SMILES: COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1
Compound: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc
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]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[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]2NC(C)=O)[C@H]1O
Compound: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc
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]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
Compound: 5-hydroxylysine
SMILES: NCC(O)CCC(N)C(O)=O
Compound: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O
Compound: benzylpenicilloyl-cysteine
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CS)C(O)=O
Compound: alpha-D-galactosyl-(1->2)-alpha-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-(1->3)-galactobiose
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-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Gal
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-Galp-(1->3)-beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp
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)O[C@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate(2-)
SMILES: OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O
Compound: Isohelenol
SMILES: C[C@@H]1C[C@H]2OC(=O)C(CO)=C2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O
Compound: queuosine
SMILES: Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: bacteriochlorophyll c
SMILES: CC(O)C1=C2C=C3C(C)=C(C)C4=[N+]3[Mg--]35N6C(=C4)C(C)=C4C(=O)CC(=C64)C4=[N+]3C([C@@H](C)[C@@H]4CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C(N25)=C1C
Compound: Isoimide
SMILES: Brc1ccc(cc1)\N=C1OC(=O)C2=C/1CCCC2
Compound: D-glycero-beta-D-manno-heptose 7-phosphate
SMILES: O1[C@]([C@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)([H])[C@@H](COP(=O)(O)O)O
Compound: D-glycero-alpha-D-manno-heptose 7-phosphate(2-)
SMILES: [H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O
Compound: D-glycero-beta-D-manno-heptose 7-phosphate(2-)
SMILES: [H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O
Compound: D-glycero-alpha-D-manno-heptose 1,7-bisphosphate
SMILES: [H][C@@]1(O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O
Compound: D-glycero-beta-D-manno-heptose 1,7-bisphosphate
SMILES: O1[C@]([C@H]([C@@H]([C@@H]([C@@H]1OP(=O)(O)O)O)O)O)([H])[C@@H](COP(=O)(O)O)O
Compound: D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-)
SMILES: [H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O
Compound: D-glycero-beta-D-manno-heptose 1,7-bisphosphate(4-)
SMILES: [H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O
Compound: benzylpenicillenic acid
SMILES: [H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O
Compound: precursor Z hydrate
SMILES: [H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])Nc3c(N[C@]1([H])O2)nc(N)[nH]c3=O
Compound: compound Z
SMILES: [H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)C1=NC2=C(N=C1)N=C(N)NC2=O
Compound: alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta-D-Gal-(1->3)-D-Ara
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)COC(O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal
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]1OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
Compound: DKATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: N-acetyl-Asp-N(6)-[lipoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: benzylpenillic acid
SMILES: [H]C12SC(C)(C)[C@@H](N1C(Cc1ccccc1)=NC2C(O)=O)C(O)=O
Compound: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-D-Glc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O
Compound: Ac-Asp-N(6)-[2-(trifluoromethyl)benzoyl]-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-[4-(trifluoromethyl)benzoyl]-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-(4-bromobenzoyl)-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-[(2-iodophenyl)carbonyl]-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1I)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-(6-bromohexanoyl)-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCBr)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-(5-chloropentanoyl)-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-(chloroacetyl)-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Isolobinine
SMILES: CCC(O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)N1C
Compound: Ac-Asp-N(6)-(octanoyl)-KATIGFEVQEE
SMILES: CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCC(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1ccc(Cl)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(C)c1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccc(c1)[N+]([O-])=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: Ac-Asp-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-KATIGFEVQEE
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCc1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc
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@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O
Compound: Isolycopsamine
SMILES: CC(C)[C@@](O)([C@@H](C)O)C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12
Compound: beta-D-Gal-(1->3)-alpha-D-GalNAc-OBn
SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)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-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@H]2C(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: Ac-Asp-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: alpha-D-GalNAc-(1->3)-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(O)O[C@H](CO)[C@@H]1O
Compound: (3R)-3-(tert-butylcarbamoyl)piperazin-1-ium
SMILES: CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1
Compound: puromycin(1+)
SMILES: COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1
Compound: (4R)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: N(omega)-methyl-L-arginine zwitterion
SMILES: CNC(=N)NCCC[C@H]([NH3+])C([O-])=O
Compound: ferrioxamine E
SMILES: O=C1CCC(=O)N2CCCCCNC(=O)CCC(=O)N3CCCCCNC(=O)CCC(=O)N(CCCCCN1)O[Fe](O2)O3
Compound: N(omega)-(ADP-D-ribosyl)-L-arginine(1-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: phosphonatoformate
SMILES: [O-]C(=O)P([O-])([O-])=O
Compound: trisodium phosphonoformate hexahydrate
SMILES: O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O
Compound: 1,2-dilauroyl-sn-glycero-3-phosphocholine(1+)
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
Compound: 1,2-dicaproyl-sn-glycero-3-phosphocholine
SMILES: CCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
Compound: 3-bromo-4-(dimethylamino)benzaldehyde
SMILES: CN(C)c1ccc(C=O)cc1Br
Compound: 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one
SMILES: CN(C)c1ccc(cc1Br)C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2
Compound: Isometamidium chloride
SMILES: [Cl-].CC[n+]1c(-c2ccccc2)c2cc(N\N=N\c3cccc(c3)C(N)=N)ccc2c2ccc(N)cc12
Compound: N(6),N(6)-dimethyladenine
SMILES: CN(C)c1ncnc2[nH]cnc12
Compound: alpha-N-acetyllysine-N(6),N(6)-dimethyladenosine 5'-phosphomorpholidate
SMILES: CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(NCCCC[C@H](NC(C)=O)C(O)=O)N2CCOCC2)[C@@H](O)[C@H]1O
Compound: N(6)-isopentenyladenosine
SMILES: CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: dioleoyl phosphatidylethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-palmitoyl-2-oleoyl phosphatidylethanolamine
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: 1-oleoyl phosphatidylethanolamine
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN
Compound: D-glucuronic acid 3-sulfate
SMILES: C(=O)(O)[C@@H](O)[C@H]([C@@H]([C@@H](O)C([H])=O)OS(=O)(=O)O)O
Compound: alpha-Delta(4,5)HexpUA2S-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-D-GalpNAc6S
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7OS(O)(=O)=O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O
Compound: Isomontanolide
SMILES: C\C=C(\C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12
Compound: alpha-Delta(4,5)HexpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpUA2S-(1->3)-D-GalpNAc6S
SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O
Compound: testosterone (E)-3-(O-carboxymethyl)oxime
SMILES: [H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\OCC(O)=O
Compound: testosterone (Z)-3-(O-carboxymethyl)oxime
SMILES: [H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(O)=O
Compound: 2-octynoic acid
SMILES: CCCCCC#CC(O)=O