MonarchInit/C3PO huggingface dataset:
Compound: (3R)-3-methyl-D-ornithine
SMILES: C[C@H](CCN)[C@@H](N)C(O)=O
Compound: pyripyropene A
SMILES: [H][C@@]12C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)-c1cccnc1
Compound: trimethylamine hydrochloride
SMILES: Cl.CN(C)C
Compound: cadaverine dihydrochloride
SMILES: Cl.Cl.NCCCCCN
Compound: p-aminohippurate
SMILES: Nc1ccc(cc1)C(=O)NCC([O-])=O
Compound: aspyridone A
SMILES: CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1
Compound: aspyridone B
SMILES: CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)c(O)c1
Compound: decarboxytiaprofenic acid
SMILES: CCc1ccc(s1)C(=O)c1ccccc1
Compound: decarboxysuprofen
SMILES: CCc1ccc(cc1)C(=O)c1cccs1
Compound: sn-glycero-3-phospho-(1'-sn-glycerol)(1-)
SMILES: OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO
Compound: lincomycin
SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
Compound: glutathioselenol
SMILES: N[C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC(O)=O)C(O)=O
Compound: potassium citrate (anhydrous)
SMILES: [K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: EDTA disodium salt (anhydrous)
SMILES: [Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: lithium citrate (anhydrous)
SMILES: [Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: magnesium nitrate
SMILES: [Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
Compound: Linderane
SMILES: Cc1coc2C\C(C)=C\CC[C@]34O[C@H]3[C@@H](OC4=O)c12
Compound: phytochelatin 2
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O
Compound: phytochelatin 3
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: potassium citrate monohydrate
SMILES: O.[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: phytochelatin 4
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: Lindheimerine
SMILES: CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C=NC4)[C@@H]1CC2
Compound: lithium citrate tetrahydrate
SMILES: [Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Compound: EDTA(2-)
SMILES: [O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: 3-palmitoyl-sn-glycerol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO
Compound: EDTA disodium salt dihydrate
SMILES: O.O.[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: propyl octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCC
Compound: dehydroergosterol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: sn-glycero-3-phosphoserine(1-)
SMILES: [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O
Compound: N-carbamoyl-L-cysteinate(1-)
SMILES: NC(=O)N[C@@H](CS)C([O-])=O
Compound: L-2-amino-Delta(2)-thiazoline-4-carboxylic acid
SMILES: NC1=N[C@@H](CS1)C(O)=O
Compound: D-2-amino-Delta(2)-thiazoline-4-carboxylic acid
SMILES: NC1=N[C@H](CS1)C(O)=O
Compound: 2-amino-Delta(2)-thiazoline-4-carboxylic acid
SMILES: NC1=NC(CS1)C(O)=O
Compound: D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion
SMILES: NC1=[NH+][C@H](CS1)C([O-])=O
Compound: 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion
SMILES: NC1=[NH+]C(CS1)C([O-])=O
Compound: Linifolin A
SMILES: C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(C)=O)[C@@]2(C)[C@H]1C=CC2=O
Compound: L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion
SMILES: NC1=[NH+][C@@H](CS1)C([O-])=O
Compound: 3-heptaprenyl-sn-glycero-1-phosphate(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\COC[C@H](O)COP([O-])([O-])=O
Compound: (+)-artemisinate
SMILES: [H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C([O-])=O
Compound: (+)-artemisinic alcohol
SMILES: [H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)CO
Compound: [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-)
SMILES: CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C
Compound: [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-)
SMILES: CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C
Compound: (+)-6-exo-hydroxycamphor
SMILES: CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2
Compound: (+)-6-endo-hydroxycamphor
SMILES: CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2
Compound: 3,4-dihydro-4-hydroxyphenylpyruvate
SMILES: OC1CC=C(CC(=O)C([O-])=O)C=C1
Compound: 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate
SMILES: [H]C(C(=O)C([O-])=O)=C1CCC(O)C=C1
Compound: tetrahydro-4-hydroxyphenylpyruvate
SMILES: OC1CCC(CC(=O)C([O-])=O)C=C1
Compound: tetrahydrotyrosine zwitterion
SMILES: [NH3+]C(CC1CCC(O)C=C1)C([O-])=O
Compound: 2-oxospirilloxanthin
SMILES: COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC
Compound: 2,2'-dioxospirilloxanthin
SMILES: COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC
Compound: salicin-6-phosphate(2-)
SMILES: OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: phytosphingosine 1-phosphate(1-)
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O
Compound: 2-deoxy-scyllo-inosose
SMILES: O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: alpha-muurolene
SMILES: [H][C@@]12C=C(C)CC[C@]1([H])C(C)=CC[C@H]2C(C)C
Compound: gamma-muurolene
SMILES: [H][C@@]12C=C(C)CC[C@]1([H])C(=C)CC[C@H]2C(C)C
Compound: beta-copaene
SMILES: [H][C@@]12[C@@H](CC[C@]3(C)C1C(=C)CC[C@@]23[H])C(C)C
Compound: (-)-sativene
SMILES: [H][C@@]12CC[C@@]3([H])[C@]1([H])[C@H](CC[C@@]3(C)C2=C)C(C)C
Compound: (R)-tetraprenyl-beta-curcumene
SMILES: C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1
Compound: L-histidinal(1+)
SMILES: [H]C(=O)[C@@H]([NH3+])Cc1c[nH]cn1
Compound: 2-(2-hydroxyphenyl)ethanol
SMILES: OCCc1ccccc1O
Compound: 2-demethylmenaquinol-7
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\Cc1cc(O)c2ccccc2c1O
Compound: tetrahydrotyrosine
SMILES: NC(CC1CCC(O)C=C1)C(O)=O
Compound: tetrahydro-4-hydroxyphenylpyruvic acid
SMILES: OC1CCC(CC(=O)C(O)=O)C=C1
Compound: 2,4-dimethylbenzoic acid
SMILES: Cc1ccc(C(O)=O)c(C)c1
Compound: 2,4-dimethylbenzoate
SMILES: Cc1ccc(C([O-])=O)c(C)c1
Compound: 6-hydroxycamphor
SMILES: CC1(C)C2CC(O)C1(C)C(=O)C2
Compound: [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetate
SMILES: CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C
Compound: doxorubicin(1+)
SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Compound: [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid
SMILES: CC1=CC(=O)[C@H](CC(O)=O)C1(C)C
Compound: 3,4-dimethylbenzoic acid
SMILES: Cc1ccc(cc1C)C(O)=O
Compound: [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA
SMILES: CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C
Compound: linuron
SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Compound: 3,4-dimethylbenzoate
SMILES: Cc1ccc(cc1C)C([O-])=O
Compound: 3,5-dimethylbenzoic acid
SMILES: Cc1cc(C)cc(c1)C(O)=O
Compound: 3,5-dimethylbenzoate
SMILES: Cc1cc(C)cc(c1)C([O-])=O
Compound: 2,3-dimethylbenzoic acid
SMILES: Cc1cccc(C(O)=O)c1C
Compound: 2,3-dimethylbenzoate
SMILES: Cc1cccc(C([O-])=O)c1C
Compound: 2,5-dimethylbenzoic acid
SMILES: Cc1ccc(C)c(c1)C(O)=O
Compound: 2,5-dimethylbenzoate
SMILES: Cc1ccc(C)c(c1)C([O-])=O
Compound: 2,6-dimethylbenzoic acid
SMILES: Cc1cccc(C)c1C(O)=O
Compound: 2,6-dimethylbenzoate
SMILES: Cc1cccc(C)c1C([O-])=O
Compound: Linustatin
SMILES: CC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N
Compound: 2,4,6-trimethylbenzoic acid
SMILES: Cc1cc(C)c(C(O)=O)c(C)c1
Compound: 2,4,6-trimethylbenzoate
SMILES: Cc1cc(C)c(C([O-])=O)c(C)c1
Compound: 6-kestotriose
SMILES: OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: menaquinol-7
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\Cc1c(C)c(O)c2ccccc2c1O
Compound: 1,6-kestotetraose
SMILES: OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 6,6-kestotetraose
SMILES: OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1D-myo-inositol 6-phosphate
SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O
Compound: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-)
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: liothyronine sodium
SMILES: [Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O
Compound: 1D-myo-inositol 6-phosphate(2-)
SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O
Compound: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate
SMILES: [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Compound: glycyl-AMP(1-)
SMILES: NCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: L-threonyl-AMP(1-)
SMILES: C[C@@H](O)[C@H](N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: N-acetyl-beta-muramate(1-)
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O
Compound: glycyl-AMP
SMILES: NCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: Liotrix
SMILES: C1(OC=2C=C(C(O)=CC2)I)=C(C=C(C[C@@H](C(=O)[O-])N)C=C1I)I.[Na+].C1(OC=2C=C(C(O)=C(C2)I)I)=C(C=C(C[C@@H](C(=O)[O-])N)C=C1I)I.[Na+]
Compound: N-carbamoylaspartic acid
SMILES: NC(=O)NC(CC(O)=O)C(O)=O
Compound: L-threonyl-AMP
SMILES: C[C@@H](O)[C@H](N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: N-carbamoyl-D-aspartic acid
SMILES: NC(=O)N[C@H](CC(O)=O)C(O)=O
Compound: N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-)
SMILES: COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O
Compound: N(alpha)-acetyl-L-lysine methyl ester(1+)
SMILES: COC(=O)[C@H](CCCC[NH3+])NC(C)=O
Compound: N-carbamoyl-L-cysteine
SMILES: NC(=O)N[C@@H](CS)C(O)=O
Compound: N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester
SMILES: COC(=O)[C@H](CCCCNP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O
Compound: aminopropylcadaverine(3+)
SMILES: [NH3+]CCCCC[NH2+]CCC[NH3+]
Compound: N(alpha)-acetyl-L-lysine methyl ester
SMILES: COC(=O)[C@H](CCCCN)NC(C)=O
Compound: aminopropylcadaverine
SMILES: NCCCCCNCCCN
Compound: hexacosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (S)-malyl N-acetyl-alpha-D-glucosaminide(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O
Compound: (S)-malyl alpha-D-glucosaminide(1-)
SMILES: [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O
Compound: bacillithiol(1-)
SMILES: [NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O
Compound: 6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-)
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)OCC(O)CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](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: (S)-malyl N-acetyl-alpha-D-glucosaminide
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O
Compound: diacetylchitobiose-6'-phosphate(2-)
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: C20 phytosphingosine 1-phosphate(1-)
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O
Compound: C20 phytosphingosine(1+)
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
Compound: C20 sphinganine 1-phosphate(1-)
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O
Compound: C20 sphinganine(1+)
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO
Compound: (S)-malyl alpha-D-glucosaminide
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O
Compound: Lipiferolide
SMILES: CC(=O)O[C@@H]1C\C(C)=C\CC[C@@]2(C)OC2[C@H]2OC(=O)C(=C)[C@H]12
Compound: 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
SMILES: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCC(O)CO)O[C@H]1O[C@@H]1[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](NC(C)=O)[C@H]1O
Compound: bornane-2,6-dione
SMILES: CC1(C)C2CC(=O)C1(C)C(=O)C2
Compound: [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate
SMILES: CC1=C(O)C[C@@H](CC([O-])=O)C1(C)C
Compound: O-(pantetheine-4'-phosphoryl)serine
SMILES: C(NC(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(O)=O)N)(=O)O)(C)C)O)=O)CS
Compound: diacetylchitobiose-6'-phosphate
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid
SMILES: CC1=C(O)C[C@@H](CC(O)=O)C1(C)C
Compound: [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA
SMILES: CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C
Compound: mygalin
SMILES: Oc1ccc(O)c(c1)C(=O)NCCCCNCCCNC(=O)c1cc(O)ccc1O
Compound: 4,10-dihydroxyperylene-3,9-dione
SMILES: Oc1ccc2=C3C=CC(=O)C4=C(O)C=CC(C34)C3=c2c1C(=O)C=C3
Compound: C20 sphinganine
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
Compound: 2-aminoicosane-1,3-diol
SMILES: CCCCCCCCCCCCCCCCCC(O)C(N)CO
Compound: (3E)-2-oxohex-3-enedioate
SMILES: [O-]C(=O)C\C=C\C(=O)C([O-])=O
Compound: C20 phytosphingosine
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
Compound: N-acetylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O
Compound: C20 sphinganine 1-phosphate
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O
Compound: C20 phytosphingosine 1-phosphate
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O
Compound: 4beta-methylzymosterol-4alpha-carboxylate
SMILES: [H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C([O-])=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C
Compound: 2-oxohex-3-enedioic acid
SMILES: [H]C(CC(O)=O)=CC(=O)C(O)=O
Compound: 2-oxohex-3-enedioate
SMILES: [H]C(CC([O-])=O)=CC(=O)C([O-])=O
Compound: 3-dehydro-4-carboxyzymosterol(1-)
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C([O-])=O
Compound: 3-heptaprenyl-sn-glycero-1-phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP(O)(O)=O
Compound: N(pros)-phospho-L-histidine
SMILES: N[C@@H](Cc1cncn1P(O)(O)=O)C(O)=O
Compound: 3,4-dihydro-4-hydroxyphenylpyruvic acid
SMILES: OC1CC=C(CC(=O)C(O)=O)C=C1
Compound: 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid
SMILES: [H]C(C(=O)C(O)=O)=C1CCC(O)C=C1
Compound: ascorbigen
SMILES: [H][C@]12OC(=O)C(O)(Cc3c[nH]c4ccccc34)[C@@]1(O)OC[C@@H]2O
Compound: sn-glycero-3-phosphoserine
SMILES: N[C@@H](COP(O)(=O)OC[C@H](O)CO)C(O)=O
Compound: pyrrolizidine
SMILES: C1CC2CCCN2C1
Compound: sn-glycero-3-phospho-(1'-sn-glycerol)
SMILES: OC[C@H](O)COP(O)(=O)OC[C@H](O)CO
Compound: N-(2-hydroxyhexacosanoyl)phytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: 3-hydroxyhexacosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: glucobrassicin(1-)
SMILES: OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: neoglucobrassicin(1-)
SMILES: COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12
Compound: 3-dehydro-4-carboxyzymosterol
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C(O)=O
Compound: 4-carboxyzymosterol(1-)
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C([O-])=O
Compound: ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)\C=C\C(=C)C(C)C
Compound: 3-hydroxyhexacosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (-)-microperfuranone
SMILES: OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1
Compound: lanosteryl palmitate
SMILES: [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C
Compound: ergosteryl palmitate
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C
Compound: cichorine
SMILES: COc1c(C)c(O)cc2C(=O)NCc12
Compound: gammaGluCys(IAN)Glu
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Compound: gammaGluCys(IAN)Glu(2-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: lipoxin A4
SMILES: CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O
Compound: gammaGluCys(IAN)Gly
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC(O)=O)C(O)=O
Compound: gammaGluCys(IAN)Gly(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O)C([O-])=O
Compound: alternariol
SMILES: Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12
Compound: 7beta-aminodeacetoxycephalosporanic acid
SMILES: [H][C@]12SCC(C)=C(N1C(=O)[C@H]2N)C(O)=O
Compound: L-Cys(IAN)
SMILES: N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O
Compound: lipoxin B4
SMILES: CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O
Compound: nicotine blue(2-)
SMILES: OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-]
Compound: 3,3'-bipyridine-2,2',5,5',6,6'-hexol
SMILES: Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O
Compound: (+-)-dalbergioidin
SMILES: Oc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1
Compound: 3-ammonio-2,3-dideoxy-scyllo-inosose(1+)
SMILES: [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2-deoxy-scyllo-inosamine(1+)
SMILES: [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (-)-secoisolariciresinol
SMILES: COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
Compound: gammaGluCys(4MeOI3M)Gly
SMILES: COc1cccc2[nH]cc(CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c12
Compound: 6'-oxoparomamine
SMILES: N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O
Compound: indol-3-ylmethylamine
SMILES: NCc1c[nH]c2ccccc12
Compound: 2'-N-acetylparomamine(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]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O
Compound: nicotine blue
SMILES: OC1=C\C(\C(O)=NC1=O)=C1\C=C(O)C(=O)N=C\1O
Compound: 2-formamidophenyl-2'-thiazolylketone
SMILES: [H]C(=O)Nc1ccccc1C(=O)c1nccs1
Compound: 4-deoxy-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose
SMILES: OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](O1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: paromamine(3+)
SMILES: [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O
Compound: 6'-oxoparomamine(3+)
SMILES: [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O
Compound: 2'-N-acetylparomamine
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](N)C[C@@H](N)[C@H](O)[C@H]1O
Compound: methyl indole-3-carboxylate
SMILES: COC(=O)c1c[nH]c2ccccc12
Compound: beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-4-deoxy-beta-D-mannopyranose
SMILES: OC[C@@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)O1
Compound: D-glucosyl indole-3-carboxylate
SMILES: OC[C@H]1OC(OC(=O)c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: gammaGluCys(IAN)
SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O)C(O)=O
Compound: 3-hydroxy-3-(thiazol-2-yl)indolin-2-one
SMILES: OC1(C(=O)Nc2ccccc12)c1nccs1
Compound: 6-(D-glucosyloxy)indole-3-carboxylic acid
SMILES: OC[C@H]1OC(Oc2ccc3c(c[nH]c3c2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: D-glucosyl 6-hydroxyindole-3-carboxylate
SMILES: OC[C@H]1OC(OC(=O)c2c[nH]c3cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 3-amino-2,3-dideoxy-scyllo-inosose
SMILES: N[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: ribostamycin(4+)
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]
Compound: lisinopril dihydrate
SMILES: [H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Compound: 2'''-acetyl-6'''-hydroxyneomycin C(4+)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]
Compound: 6'''-hydroxyneomycin C(5+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[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]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
Compound: dihydrochanoclavine-I aldehyde(1+)
SMILES: C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23
Compound: 6,8-dimethyl-6,7-didehydroergolin-6-ium
SMILES: [H][C@]12CC(C)C=[N+](C)[C@]1([H])Cc1c[nH]c3cccc2c13
Compound: festuclavine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C
Compound: didehydroagroclavine
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C=[N+]2C
Compound: miltiradiene
SMILES: [H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C
Compound: lithium carbonate
SMILES: [Li+].[Li+].[O-]C([O-])=O
Compound: UDP-2-acetamido-2-deoxy-alpha-D-glucuronate(3-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O
Compound: dihydrochanoclavine-I aldehyde
SMILES: CN[C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23
Compound: agroclavine(1+)
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C[NH+]2C
Compound: 6'''-hydroxyneomycin C
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[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]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: 2'''-acetyl-6'''-hydroxyneomycin C
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N
Compound: festuclavine(1+)
SMILES: [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)C[NH+]2C
Compound: 2-deoxy-scyllo-inosamine
SMILES: N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: UDP-2-acetamido-2-deoxy-alpha-D-glucuronic acid
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Compound: cyclo(tyrosyl-tyrosyl)
SMILES: Oc1ccc(CC2NC(=O)C(Cc3ccc(O)cc3)NC2=O)cc1
Compound: Lithospermic acid
SMILES: OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c2OC(C(C(O)=O)c12)c1ccc(O)c(O)c1
Compound: 3-hydroxytetracosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: tetracosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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: 3,4-methylenedioxymandelic acid
SMILES: OC(C(O)=O)c1ccc2OCOc2c1
Compound: 3-methylbutane-1,2-diol
SMILES: CC(C)C(O)CO
Compound: docosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=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: Littorine
SMILES: CN1C2CCC1C[C@H](C2)OC(=O)[C@H](O)Cc1ccccc1
Compound: (9Z)-myristoleoyl-CoA(4-)
SMILES: CCCC\C=C/CCCCCCCC(=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: cyclo(L-tyrosyl-L-tyrosyl)
SMILES: Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
Compound: ketamine hydrochloride
SMILES: [Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl
Compound: trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-)
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)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-)
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)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O
Compound: 6'''-oxoneomycin C(5+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
Compound: 2-deoxystreptamine(2+)
SMILES: [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O
Compound: Lobelanidine
SMILES: CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
Compound: carboxynorspermidine(2+)
SMILES: [NH3+]CCC[NH2+]CC[C@H]([NH3+])C([O-])=O
Compound: 2'-deamino-2'-hydroxyparomamine(2+)
SMILES: [NH3+][C@@H]1C[C@H]([NH3+])[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: carboxyspermidine(2+)
SMILES: [NH3+]CCCC[NH2+]CC[C@H]([NH3+])C([O-])=O
Compound: C20 3-dehydrosphinganine(1+)
SMILES: CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO
Compound: N-hexacosanoyl-C20-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: 2'-deamino-2'-hydroxyparomamine
SMILES: N[C@@H]1C[C@H](N)[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: neamine(4+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
Compound: neomycin C(6+)
SMILES: [C@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]
Compound: isopentenyl phosphate(2-)
SMILES: CC(=C)CCOP([O-])([O-])=O
Compound: trans,polycis-decaprenyl phosphate(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/COP([O-])([O-])=O
Compound: Lobelanine
SMILES: CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Compound: N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([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)CCC=C(C)C
Compound: 2-oxo-3-(5-oxofuran-2-ylidene)propanoate
SMILES: [O-]C(=O)C(=O)\C=C1OC(=O)C=C/1
Compound: 5''-phosphoribostamycin(2+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
Compound: 4-deoxypyridoxine
SMILES: Cc1ncc(CO)c(C)c1O
Compound: 2-hydroxyoctadecanal
SMILES: [H]C(=O)C(O)CCCCCCCCCCCCCCCC
Compound: butirosin B(4+)
SMILES: [NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O
Compound: gamma-L-glutamylbutirosin B(3+)
SMILES: [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
Compound: (9Z)-myristoleoyl-CoA
SMILES: CCCC\C=C/CCCCCCCC(=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: docosanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: Ins-1-P-Cer(d18:0/26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: cyproheptadine hydrochloride sesquihydrate
SMILES: O.O.O.Cl.Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12
Compound: Ins-1-P-Cer(d18:0/2-OH-26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(d18:0/2-OH-24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: trans,octacis-decaprenylphospho-beta-D-arabinofuranose
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)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: 2-hydroxyhexadecanoate
SMILES: CCCCCCCCCCCCCCC(O)C([O-])=O
Compound: 6'''-oxoneomycin C
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: alpha-Neup5Ac-(2->8)-beta-Neup5Ac
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O
Compound: lochnericine
SMILES: C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])CC)C(=O)OC
Compound: trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose
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)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O
Compound: 2-hydroxyhexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(O)C(O)=O
Compound: alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-beta-Neup5Ac
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O
Compound: N-hexadecanoylphytosphingosine
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: gamma-L-glutamylbutirosin B
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H](N)C(O)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: Lochnerinine
SMILES: CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]33CCN(CC4OC14)[C@@H]23
Compound: butirosin B
SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O
Compound: butirosin A
SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O
Compound: 5''-phosphoribostamycin
SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Compound: 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid
SMILES: OC(=O)C(=O)\C=C1OC(=O)C=C/1
Compound: 3-oxoicosanoyl-CoA(4-)
SMILES: CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(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)CCC=C(C)C
Compound: CDP-N,N-dimethylethanolamine(1-)
SMILES: C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O
Compound: C20 3-dehydrosphinganine
SMILES: CCCCCCCCCCCCCCCCCC(=O)[C@@H](N)CO
Compound: 2-hydroxy-ATP
SMILES: Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: isopentenyl phosphate
SMILES: CC(=C)CCOP(O)(O)=O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[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]1NC(C)=O
Compound: beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)O[C@@H]1CO)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H](O)[C@H]4NC(=O)C)CO
Compound: hydroxyallysine
SMILES: NC(CCC(O)C=O)C(O)=O
Compound: erythro-L-hydroxyallysine
SMILES: N[C@@H](CC[C@@H](O)C=O)C(O)=O
Compound: beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[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]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: 2-hydroxy-AMP
SMILES: Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: (6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 4-[4-(dimethylamino)styryl]-N-methylpyridinium iodide
SMILES: [I-].CN(C)c1ccc(cc1)\C=C\c1cc[n+](C)cc1
Compound: 8-oxo-GDP
SMILES: [C@H]1([C@H](O[C@H]([C@@H]1O)N2C(NC3=C2N=C(NC3=O)N)=O)COP(OP(O)(=O)O)(=O)O)O
Compound: 8-oxo-GMP
SMILES: [C@H]1([C@H](O[C@H]([C@@H]1O)N2C(NC3=C2N=C(NC3=O)N)=O)COP(O)(=O)O)O
Compound: (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
Compound: N-hydroxydebrisoquine O-glucuronide
SMILES: NC(=NO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)N1CCc2ccccc2C1
Compound: E-3810
SMILES: Cl.CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12
Compound: (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: Loganin pentaacetate
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)[C@H](C[C@H]12)OC(C)=O
Compound: alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-(1->3)-L-Ser
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H](N)C(O)=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@@H]1C(O)=O
Compound: alpha-D-GlcNAc-(1->4)-D-GlcA
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O
Compound: alpha-D-GlcNAc6S-(1->4)-D-GlcA
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O
Compound: beta-D-GlcA2S-(1->4)-alpha-D-GlcNAc6S-(1->4)-D-GlcA
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O
Compound: beta-D-GlcA-(1->4)-alpha-D-GlcNAc6S-(1->4)-D-GlcA
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O
Compound: 3',4'-O-disulfo-N-acetyllactosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O
Compound: 3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-N-acetyl-beta-D-glucosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O
Compound: 3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O
Compound: 3-O-sulfo-beta-D-galactose
SMILES: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O
Compound: alpha-L-Fucp-(1->4)-[beta-D-Galp3S-(1->3)]-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp3S-(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](OS(O)(=O)=O)[C@H]1O
Compound: beta-D-Galp3S-(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](OS(O)(=O)=O)[C@H]1O
Compound: beta-D-Galp3S-(1->4)-beta-D-Glcp6S
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O
Compound: beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Ins-1-P-Cer(t18:0/24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(t18:0/26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(d18:0/24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Man-1-6-Ins-1-P-Cer(d20:0/26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Man-1-6-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Man-1-6-Ins-1-P-Cer(t18:0/26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(t18:0/2-OH-24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(t18:0/2-OH-26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Compound: Man-1-6-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Compound: Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: Man-1-6-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp3S-(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](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: ximelagatran
SMILES: [H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO
Compound: iloperidone
SMILES: COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O
Compound: beta-D-Galp3S-(1->4)-beta-D-GlcpNAc6S
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O
Compound: beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[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](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: beta-D-Galp3S-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O
Compound: beta-D-Galp3S-(1->4)-beta-D-Glcp
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O
Compound: lomefloxacin hydrochloride
SMILES: Cl.CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12
Compound: GDP(2-)
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
Compound: 4,6-di-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: beta-D-Galp4S-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: beta-D-Galp6S-(1->4)-beta-D-GlcpNAc6S
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: beta-D-Galp6S-(1->4)-beta-D-Glcp6S
SMILES: O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: beta-D-Galp6S-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Compound: beta-D-Galp6S-(1->4)-beta-D-Glcp
SMILES: OC[C@H]1O[C@@H](O)[C@H](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: 9-deoxy-9-acetamido-N-acetyl-alpha-neuraminic acid
SMILES: [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CNC(C)=O
Compound: 9-deoxy-9-acetamido-alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine
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)CNC(C)=O
Compound: alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-D-GalNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=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)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d18:0/24:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-1-6-Ins-1-P-Cer(d18:0/26:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp6S
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: lomustine
SMILES: ClCCN(N=O)C(=O)NC1CCCCC1
Compound: Ins-1-P-6-Man-1-6-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/24:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-1-6-Ins-1-P-Cer(t18:0/26:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
Compound: Ins-1-P-6-Man-beta1-6-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-)
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC