MonarchInit/C3PO huggingface dataset:
Compound: L-homocysteinate
SMILES: N[C@@H](CCS)C([O-])=O
Compound: 5H-imidazo[2,1-b][1,3]oxazine
SMILES: C1C=COc2nccn12
Compound: diammonium L-tartrate
SMILES: [NH4+].[NH4+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O
Compound: diammonium citrate
SMILES: [NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O
Compound: monosodium PIPES
SMILES: [Na+].OS(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O
Compound: praseodymium acetate
SMILES: [Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O
Compound: 7-amino-1-(5-nitro-2-furyl)-1,8-dioxo-11,14,17,20,23-pentaoxa-2-azahexacosan-26-amide
SMILES: NC(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)CCOCCOCCOCCOCCOCCC(N)=O
Compound: 1-O-(6-acetamido-6-deoxy-alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
Compound: (S,S)-formoterol
SMILES: [H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1
Compound: N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide
SMILES: [H]C(=O)Nc1cc(ccc1O)C(O)CNC(C)Cc1ccc(OC)cc1
Compound: N-purin-6-oyl-epsilon-aminocaproic acid
SMILES: OC(=O)CCCCCNC(=O)c1ncnc2[nH]cnc12
Compound: N-purin-6-oylglycine
SMILES: OC(=O)CNC(=O)c1ncnc2[nH]cnc12
Compound: purine-6-caboxamide
SMILES: NC(=O)c1ncnc2[nH]cnc12
Compound: 9-methylpurine
SMILES: Cn1cnc2cncnc12
Compound: methyl purine-6-carboxylate
SMILES: COC(=O)c1ncnc2[nH]cnc12
Compound: purine-6-carboxylic acid
SMILES: OC(=O)c1ncnc2[nH]cnc12
Compound: N(2)-{[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl}arginyl-N(1)-{2-[(5-sulfo-1-naphthyl)amino]ethyl}aspartamide
SMILES: NC(=N)NCCCC(NC(=O)COCCOCCNC(=O)CCCc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O
Compound: N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-23-(indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide
SMILES: NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
Compound: N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-26-(indol-3-yl)-23-oxo-4,7,10,13,16,19-hexaoxa-22-azahexacosan-1-amide
SMILES: NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
Compound: N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-32-(indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide
SMILES: NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
Compound: N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-80-(indol-3-yl)-77-oxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxa-76-azaoctacontan-1-amide
SMILES: NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
Compound: N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide
SMILES: NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O
Compound: 1-hydroxy-2-aminoethylphosphonic acid
SMILES: NCC(O)P(O)(O)=O
Compound: N(6)-[N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl]lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide
SMILES: NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O
Compound: N(2)-{3-[2-(2-{[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide
SMILES: NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
Compound: N(2)-{3-[2-(2-{[(1-{N-[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]glycyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide
SMILES: NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
Compound: NSDB 211
SMILES: C[N+](C)(CCO)CCCS([O-])(=O)=O
Compound: 1,1,1,3,3,3-hexafluoropropan-2-ol
SMILES: OC(C(F)(F)F)C(F)(F)F
Compound: N(2)-[3-(2-{2-[({1-[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)amino]ethoxy}ethoxy)propanoyl]-N(6)-(5-nitro-2-furoyl)lysinamide
SMILES: NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
Compound: N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-{3-[2-(2-{[(1-{[1-({1-[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)piperidin-4-yl]carbonyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide
SMILES: NC(=O)CCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12
Compound: arformoterol(1+)
SMILES: [H]C(=O)Nc1cc(ccc1O)[C@@H](O)C[NH2+][C@H](C)Cc1ccc(OC)cc1
Compound: arformoterol fumarate
SMILES: OC(=O)\C=C\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1
Compound: (S,S)-formoterol fumarate
SMILES: OC(=O)\C=C\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1
Compound: (S,S)-formoterol(1+)
SMILES: [H]C(=O)Nc1cc(ccc1O)[C@H](O)C[NH2+][C@@H](C)Cc1ccc(OC)cc1
Compound: fingolimod hydrochloride
SMILES: Cl.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
Compound: fingolimod(1+)
SMILES: CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1
Compound: fingolimod
SMILES: CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
Compound: alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-D-GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-3-deoxy-D-GlcNAc
SMILES: CC(=O)N[C@@H]1C[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)OC1O
Compound: alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-6-deoxy-D-GlcNAc
SMILES: C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: N-[6-(DNCP-amino)hexanoyl]-beta-D-glucosamine
SMILES: OC[C@H]1O[C@@H](O)[C@H](NC(=O)CCCCCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[C@@H](O)[C@@H]1O
Compound: N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutaminamide
SMILES: OC[C@H]1O[C@@H](O)[C@H](NC(=O)CC[C@H](NC(=O)CCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(=O)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: N(1),N(6)-bis-DNCP-1,6-hexanediamine
SMILES: OC(=O)c1cc(cc(c1NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O
Compound: EDTA trisodium salt
SMILES: [Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: IlePsi[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
SMILES: CC[C@H](C)[C@H](N)\C=C\[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: IlePsi(CH2CH2)Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
SMILES: CC[C@H](C)[C@H](N)CC[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: Ile-AlaPsi[(E)-CH=CH]Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)\C=C\CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: Ile-AlaPsi(CH2CH2)Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: EDTA(3-)
SMILES: OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
Compound: Ile-Ala-GlyPsi[(E)-CH=CH]Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC\C=C\[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: Ile-Ala-GlyPsi(CH2CH2)Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Compound: Gly-L-Ala-L-Ala-D-Ala-D-Ala
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)C(O)=O
Compound: 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp
SMILES: C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@@H](O)CCO
Compound: 4-hydroxyproline zwitterion
SMILES: OC1C[NH2+]C(C1)C([O-])=O
Compound: D-galactal
SMILES: OC[C@H]1OC=C[C@@H](O)[C@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta(1->3)-D-galactopentaose
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](O)[C@@H](CO)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](O)O[C@H](CO)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta(1->4)-D-galactopentaose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[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: beta(1->6)-D-galactopentaose
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@H]5O)[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](O)[C@H]1O
Compound: penta-O-acetyl-alpha-D-galactose
SMILES: CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Compound: beta(1->3)-D-galactohexaose
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](O)[C@@H](CO)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)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta(1->4)-D-galactohexaose
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[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: beta(1->6)-D-galactohexaose
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H]5O)[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](O)[C@H]1O
Compound: D-rhamnopyranose
SMILES: C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-rhamnose
SMILES: C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: N-acetyl-D-mannosamine
SMILES: CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: N-acetyl-beta-D-mannosamine
SMILES: CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosaminyl group
SMILES: C[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](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: L-cystine anion
SMILES: N[C@@H](CSSC[C@H](N)C([O-])=O)C([O-])=O
Compound: prosolanapyrone III
SMILES: [H]C(=O)c1c(OC)cc(\C=C\CCCC\C=C\C=C\C)oc1=O
Compound: leukotriene D4(1-)
SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O
Compound: raucaffrinoline
SMILES: [H][C@@]12C[C@H]3[C@@H](CO)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24
Compound: perakine
SMILES: [H][C@@]12C[C@H]3[C@@H](C=O)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24
Compound: N-succinyl-Leu-Tyr-7-amido-4-methylcoumarin
SMILES: CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
Compound: succinimidyl 4-(N-maleimidomethyl)cyclohexane-1-carboxylate
SMILES: O=C1CCC(=O)N1OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O
Compound: methyl 9-(alpha-D-galactosyloxy)nonanoate
SMILES: COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: 11alpha-hydroxy-beta-amyrin
SMILES: [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C
Compound: (13R)-edaxadiene
SMILES: [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@@](C)(O)C=C
Compound: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-alaninamide
SMILES: CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\c1ccco1
Compound: (13S)-edaxadiene
SMILES: [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@](C)(O)C=C
Compound: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-serinamide
SMILES: CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\c1ccco1
Compound: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-cysteinamide
SMILES: CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\c1ccco1
Compound: N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-3,3-dimethoxyalaninamide
SMILES: CCCCNC(=O)C(NC(=O)C(=N/OC)\c1ccco1)C(OC)OC
Compound: 11-oxo-beta-amyrin
SMILES: [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C
Compound: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide
SMILES: CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\c1csc(N)n1
Compound: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-serinamide
SMILES: CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\c1csc(N)n1
Compound: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-cysteinamide
SMILES: CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\c1csc(N)n1
Compound: N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-3,3-dimethoxyalaninamide
SMILES: CCCCNC(=O)C(NC(=O)C(=N/OC)\c1csc(N)n1)C(OC)OC
Compound: N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide
SMILES: CCCCNC(=O)[C@H](C)NC(=O)Cc1cccs1
Compound: (+)-beta-caryophyllene
SMILES: [H][C@@]12CC(C)(C)[C@@]1([H])CC\C(C)=C\CCC2=C
Compound: beta-caryophyllene
SMILES: C\C1=C/CCC(=C)C2CC(C)(C)C2CC1
Compound: N-butyl-N(2)-(2-thienylacetyl)-L-serinamide
SMILES: CCCCNC(=O)[C@H](CO)NC(=O)Cc1cccs1
Compound: N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide
SMILES: CCCCNC(=O)[C@H](CS)NC(=O)Cc1cccs1
Compound: D-ravidosamine
SMILES: C[C@H]1O[C@H](O)[C@H](O)[C@H]([C@H]1O)N(C)C
Compound: N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-alaninamide
SMILES: CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccccc1
Compound: (+)-caryolan-1-ol
SMILES: [H][C@]12CC[C@@]3(C)CCC[C@](O)(C3)[C@]1([H])CC2(C)C
Compound: N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-serinamide
SMILES: CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccccc1
Compound: N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide
SMILES: CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccccc1
Compound: N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-alaninamide
SMILES: CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccc(O)cc1
Compound: (-)-stercobilinogen
SMILES: [H][C@@]1(Cc2[nH]c(Cc3[nH]c(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H](CC)[C@H]1C
Compound: N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-serinamide
SMILES: CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccc(O)cc1
Compound: N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-cysteinamide
SMILES: CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccc(O)cc1
Compound: dTDP-D-ravidosamine
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)N(C)C
Compound: (-)-gamma-cadinene
SMILES: [H][C@]12C=C(C)CC[C@]1([H])C(=C)CC[C@@H]2C(C)C
Compound: N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-alaninamide
SMILES: CCCCNC(=O)[C@H](C)NC(=O)[C@H](O)c1ccccc1
Compound: (+)-gamma-cadinene
SMILES: [H][C@@]12C=C(C)CC[C@@]1([H])C(=C)CC[C@H]2C(C)C
Compound: N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-serinamide
SMILES: CCCCNC(=O)[C@H](CO)NC(=O)[C@H](O)c1ccccc1
Compound: mycinamicin III
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC
Compound: 2-hydroxy-dATP
SMILES: Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Compound: 2-hydroxy-dATP(3-)
SMILES: Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1
Compound: N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide
SMILES: CCCCNC(=O)[C@H](CS)NC(=O)[C@H](O)c1ccccc1
Compound: 2-hydroxy-dAMP
SMILES: Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Compound: 2-hydroxy-dAMP(2-)
SMILES: Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1
Compound: TCEP
SMILES: OC(=O)CCP(CCC(O)=O)CCC(O)=O
Compound: cefodizime
SMILES: [H][C@]12SCC(CSc3nc(C)c(CC(O)=O)s3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
Compound: aminocyclopyrachlor-methyl
SMILES: COC(=O)c1nc(nc(N)c1Cl)C1CC1
Compound: 5(S),8(R)-DiHODE
SMILES: CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC(O)=O
Compound: 5(S),8(R)-DiHODE(1-)
SMILES: CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O
Compound: pramipexole(2+)
SMILES: CCC[NH2+][C@H]1CCc2[nH+]c(N)sc2C1
Compound: 8-oxo-dGTP
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1
Compound: N-benzoylampicillin
SMILES: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(O)=O
Compound: 8-oxo-dGTP(3-)
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1
Compound: 8-oxo-dGMP
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1
Compound: 8-oxo-dGMP(2-)
SMILES: Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1
Compound: N-(8-carboxy-3-oxooctanoyl)-L-homoserine lactone
SMILES: OC(=O)CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
Compound: hapten GNL
SMILES: [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OCCCCCC(=O)NCCC(O)=O)N2C
Compound: alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O
Compound: alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc-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]2NC(C)=O)[C@H]1NC(C)=O
Compound: alpha-D-GalNpAc-(1->3)-alpha-D-GalpNAc-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]2NC(C)=O)[C@H]1NC(C)=O
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
SMILES: CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O
Compound: beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-beta-D-Galp
SMILES: CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)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)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-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](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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: pacific blue
SMILES: OC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O
Compound: (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
SMILES: CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO
Compound: (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid
SMILES: CC\C=C/C\C=C/C=C/C(CCCCCCCC(O)=O)OO
Compound: (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate
SMILES: CC\C=C/C\C=C/C=C/C(CCCCCCCC([O-])=O)OO
Compound: pacific blue succinimidyl ester
SMILES: Oc1c(F)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F
Compound: (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate
SMILES: CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO
Compound: alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: pentalen-13-ol
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(CO)=C2
Compound: pentalen-13-al
SMILES: [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C=O)=C2
Compound: 3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C
Compound: DY-732(2-)
SMILES: [H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C
Compound: (Z)-2-methylureidoperacrylic acid
SMILES: N(C(N)=O)/C=C(\C(OO)=O)/C
Compound: (Z)-2-methyl-3-aminoperacrylic acid
SMILES: N/C=C(\C(OO)=O)/C
Compound: 2-oxepin-2(3H)-ylideneacetyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C1\CC=CC=CO1
Compound: 2-oxepin-2(3H)-ylideneacetyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C1\CC=CC=CO1
Compound: 3-oxo-5,6-dehydrosuberyl-CoA
SMILES: [H]C(CC(O)=O)=C([H])CC(=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: beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)
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@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O
Compound: 3-oxo-5,6-dehydrosuberyl-CoA(5-)
SMILES: [H]C(CC([O-])=O)=C([H])CC(=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: 3,8-dioxooct-5-enoyl-CoA
SMILES: [H]C(=O)CC([H])=C([H])CC(=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: 3,8-dioxooct-5-enoyl-CoA(4-)
SMILES: [H]C(=O)CC([H])=C([H])CC(=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: beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp
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@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: dTDP-alpha-D-desosamine(1-)
SMILES: C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[NH+](C)C
Compound: dTDP-3-azaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-)
SMILES: C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Compound: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-)
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O
Compound: dTDP-3-amino-3,6-dideoxy-alpha-D-glucose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@@H]1O
Compound: dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O
Compound: 4-deoxy-Delta(4)-beta-D-GlcpA-(1->3)-beta-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]1OC(=C[C@H](O)[C@H]1O)C(O)=O
Compound: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-)
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]1OC(=C[C@H](O)[C@H]1O)C([O-])=O
Compound: dTDP-alpha-D-mycaminose(1-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C
Compound: dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O
Compound: N-acetyl-beta-D-galactosamine 6-sulfate(1-)
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O
Compound: 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O
Compound: UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose
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)[C@@H]1N
Compound: 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-)
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O
Compound: 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid
SMILES: [H]C(=O)[C@H](OS(O)(=O)=O)[C@@H](O)CC(=O)C(O)=O
Compound: UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-)
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)[C@@H]1[NH3+]
Compound: 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-)
SMILES: [H]C(=O)[C@H](OS([O-])(=O)=O)[C@@H](O)CC(=O)C([O-])=O
Compound: beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-)
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O
Compound: pseudaminic acid
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O
Compound: pseudaminate
SMILES: [H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O
Compound: 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose
SMILES: C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O
Compound: mycinamicin IV
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
Compound: mycinamicin VI
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
Compound: dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@H]1O
Compound: 3-amino-3,6-dideoxy-alpha-D-galactopyranose
SMILES: C[C@H]1O[C@H](O)[C@H](O)[C@@H](N)[C@H]1O
Compound: 3-O-(alpha-L-olivosyl)erythronolide B
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
Compound: 3-O-(alpha-L-oleandrosyl)erythronolide B
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
Compound: L-alpha-amino-gamma-oxalylaminobutyric acid
SMILES: N[C@@H](CCNC(=O)C(O)=O)C(O)=O
Compound: Alexa Fluor 405(3-)
SMILES: [O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O
Compound: DY-632(2-)
SMILES: [H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-634(3-)
SMILES: [H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O
Compound: DY-652(2-)
SMILES: [H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-677(2-)
SMILES: [H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-678(3-)
SMILES: [H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-682(2-)
SMILES: [H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O
Compound: DY-734(3-)
SMILES: [H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C
Compound: lucifer yellow carbohydrazide dye(2-)
SMILES: NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O
Compound: dTDP-3-dehydro-6-deoxy-alpha-D-galactose
SMILES: C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O
Compound: dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O
Compound: dTDP-D-ravidosamine(1-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C
Compound: dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-)
SMILES: C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O
Compound: 10-deoxymethymycin(1+)
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Compound: mycinamicin III(1+)
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC
Compound: erythro-4-hydroxy-L-glutamate(1-)
SMILES: [NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O
Compound: mycinamicin IV(1+)
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
Compound: mycinamicin VI(1+)
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
Compound: O-benzoylecgonine 5-carboxypentyl ester
SMILES: [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C
Compound: 1,5-dihydrocoenzyme F420-6
SMILES: C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: coenzyme F420-6
SMILES: C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Compound: lithium nitrate
SMILES: [Li+].[O-][N+]([O-])=O
Compound: potassium formate
SMILES: [K+].[H]C([O-])=O
Compound: barium chloride
SMILES: [Cl-].[Cl-].[Ba++]
Compound: NDSB 221
SMILES: C[N+]1(CCCCC1)CCCS([O-])(=O)=O
Compound: D-erythritol 1-phosphate
SMILES: OC[C@@H](O)[C@@H](O)COP(O)(O)=O
Compound: (2S,4S)-hypoglycin B
SMILES: C(=O)([C@@H](N)CCC(=O)N[C@@H](C[C@]1(C(=C)C1)[H])C(O)=O)O
Compound: 3-dehydro-L-erythrose 4-phosphate
SMILES: O[C@H](C=O)C(=O)COP(O)(O)=O
Compound: (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid
SMILES: C(=O)(COP(=O)(O)O)[C@@H](C(O)=O)O
Compound: 9(R)-HPODE(1-)
SMILES: CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO
Compound: (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate
SMILES: CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O
Compound: (2R,3S)-2,4',7-trihydroxyisoflavanone
SMILES: O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1
Compound: 3'-methoxyflavone
SMILES: C12=CC=CC=C1OC(=CC2=O)C=3C=CC=C(C3)OC
Compound: 4'-methoxyflavanone
SMILES: C12=CC=CC=C1OC(CC2=O)C=3C=CC(=CC3)OC
Compound: 9(R)-HPODE
SMILES: CCCCC\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO
Compound: L-arginyl-L-glutamic acid monoacetate
SMILES: CC(O)=O.N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: rolitetracycline
SMILES: [H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C
Compound: L-arginyl-L-glutamic acid
SMILES: N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: L787257
SMILES: CS(=O)(=O)c1ccc(cc1)-c1cc(Cl)cnc1-c1cccnc1
Compound: UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-)
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)[C@H]1[NH3+]
Compound: etoricoxib
SMILES: Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O
Compound: allylmercaptomethylpenicilloyl group
SMILES: [H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)CSCC=C)C(C)=O
Compound: 4-amino-5-ammoniomethyl-2-methylpyrimidine
SMILES: Cc1ncc(C[NH3+])c(N)n1
Compound: UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(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)[C@H]1NC(C)=O
Compound: benzylpenicilloate(2-)
SMILES: [H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O
Compound: LY201116
SMILES: Cc1cccc(C)c1NC(=O)c1ccc(N)cc1
Compound: UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine
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)[C@H]1N
Compound: beta-L-altrose
SMILES: OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Compound: UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose
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)[C@H]1NC(C)=O
Compound: Labetalol hydrochloride
SMILES: C1(=C(C=CC(=C1)C(CNC(CCC2=CC=CC=C2)C)O)O)C(N)=O.Cl
Compound: alpha-guaiene
SMILES: C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)=C
Compound: viridiflorene
SMILES: [H][C@@]12[C@H](C)CCC1=C(C)CC[C@]1([H])[C@@]2([H])C1(C)C
Compound: 5-epi-alpha-selinene
SMILES: [H][C@]1(CC[C@@]2(C)CCC=C(C)[C@@]2([H])C1)C(C)=C
Compound: (-)-cubebol
SMILES: [H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@](C)(O)[C@]21[H])C(C)C
Compound: delta-guaiene
SMILES: [H][C@@]12C[C@@H](CCC(C)=C1CC[C@@H]2C)C(C)=C
Compound: PD173074
SMILES: CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
Compound: SU5402
SMILES: [H]C(c1[nH]cc(C)c1CCC(O)=O)=C1C(=O)Nc2ccccc12
Compound: Labriformidin
SMILES: C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Compound: masitinib
SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nc(cs2)-c2cccnc2)c1
Compound: BGJ-398
SMILES: C(=O)(N(C1=NC=NC(=C1)NC2=CC=C(C=C2)N3CCN(CC3)CC)C)NC4=C(C(=CC(=C4Cl)OC)OC)Cl
Compound: midostaurin
SMILES: CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Compound: AZD4547
SMILES: COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1
Compound: 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2
Compound: shionone
SMILES: [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C
Compound: Labriformin
SMILES: C[C@@H]1CC2(SCC=N2)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Compound: parkeol
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC=C(C)C
Compound: achilleol B
SMILES: [H][C@@]1(CC\C(C)=C\CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(=C)CC[C@H](O)C1(C)C
Compound: glutinol
SMILES: [H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C
Compound: baccharis oxide
SMILES: [H][C@@]12CC[C@]3([H])[C@@]4(C)CC[C@@](C)(CCC=C(C)C)C[C@]4(C)CC[C@@]3(C)[C@@]11CC[C@H](O1)C2(C)C
Compound: alpha-seco-amyrin
SMILES: [H][C@]1(CCC2=C(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C
Compound: marneral
SMILES: C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C
Compound: beta-seco-amyrin
SMILES: [H][C@]1(CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C
Compound: delta-amyrin
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C
Compound: tirucalla-7,24-dien-3beta-ol
SMILES: [H][C@]1(CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCC=C(C)C
Compound: 3-hydroxy-3-phenylpropionate
SMILES: OC(CC([O-])=O)c1ccccc1
Compound: Lachnophyllum ester
SMILES: CCCC#CC#C\C=C\C(=O)OC
Compound: arsonoacetic acid anion
SMILES: O[As](O)(=O)CC([O-])=O
Compound: ectoinate
SMILES: CC1=N[C@@H](CCN1)C([O-])=O
Compound: 4-carboxylato-4'-sulfonatoazobenzene
SMILES: [O-]C(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S([O-])(=O)=O
Compound: 5-{[4-({hydroxy[(4-nitrophenyl)amino]phosphoryl}methyl)phenyl]amino}-5-oxopentanoic acid
SMILES: OC(=O)CCCC(=O)Nc1ccc(CP(O)(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Compound: Lacinilene C 7-methyl ether
SMILES: COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C
Compound: (3-bromo-4-hydroxy-5-nitrophenyl)acetic acid
SMILES: C(=O)(O)CC1=CC(=C(C(=C1)Br)O)[N+]([O-])=O
Compound: (3-bromo-4-hydroxy-5-nitrophenyl)acetyl azide
SMILES: Oc1c(Br)cc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O
Compound: 6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproyl group
SMILES: CC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O
Compound: 6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproic acid
SMILES: OC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O
Compound: glyphosine
SMILES: OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O
Compound: N-(phosphonomethyl)iminodiacetic acid
SMILES: OC(=O)CN(CC(O)=O)CP(O)(O)=O
Compound: 8-azaguanine
SMILES: Nc1nc2[nH]nnc2c(=O)[nH]1
Compound: 1,3,6,8-tetraazatricyclo[6.2.1.1(3,6)]dodecane
SMILES: C1CN2CN1CN1CCN(C2)C1
Compound: [1,3]dithiolo[4,5-b]quinoxaline-2,2-diamine
SMILES: NC1(N)Sc2nc3ccccc3nc2S1
Compound: 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane 9,9-dioxide
SMILES: O=S1(=O)N2CN3CCN(C2)CN1C3
Compound: digoxigenin monodigitoxoside
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1
Compound: 3-epi-digoxigenin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](O)C2
Compound: digoxigenin 3,12-diacetate
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O
Compound: Lactaroviolin
SMILES: CC(=C)c1ccc(C)c2ccc(C=O)c2c1
Compound: gitoxigenin 3-acetate
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O
Compound: oleandrigenin monodigitoxoside
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1
Compound: oleandrigenin
SMILES: [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
Compound: erysimoside
SMILES: [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[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](C)O1)C1=CC(=O)OC1
Compound: beta-D-GalNAc-(1->4)-beta-D-IdoA-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-yl group
SMILES: C[C@@H]1OC[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]4O[C@@H]([C@@H](O[C@@H]5O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H](O)[C@@H]6O)C(O)=O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
Compound: 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactoside
SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC
Compound: 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoside
SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC
Compound: alpha-NeuNAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-yl 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@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](C)O[C@@H]3CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: fructosyllysinate
SMILES: N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O
Compound: 5-hydroxyectoinate
SMILES: CC1=N[C@@H]([C@@H](O)CN1)C([O-])=O
Compound: TTP(4-)
SMILES: Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Compound: dTMP(2-)
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Compound: histrelin acetate
SMILES: CC(O)=O.CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Compound: 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl beta-D-galactosyl-(1->4)-beta-D-glucoside
SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC
Compound: GM3 lactam
SMILES: [H][C@]1(O[C@@]2(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]3[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@@H]1NC2=O)[C@H](O)[C@H](O)CO
Compound: 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid
SMILES: C(CCCC(NC=1C=CC=2N=C(NC2C1)N)=O)(O)=O
Compound: 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion
SMILES: Nc1[nH]c2cc(NC(=O)CCCC([O-])=O)ccc2[nH+]1
Compound: (Z)-4-glutaramidostilbene
SMILES: OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C/c1ccccc1
Compound: (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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)N1C=NC2=C1N=CN=C2N
Compound: (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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: (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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: (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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: (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\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: (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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)-octadecatetraenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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)-tetracosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2
Compound: (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\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: TTP
SMILES: Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Compound: 1-phenyl-1,2-propanedione
SMILES: CC(=O)C(=O)c1ccccc1
Compound: 2-hydroxy-1-phenyl-1-propanone
SMILES: CC(O)C(=O)c1ccccc1
Compound: lauramidopropyl betaine
SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O
Compound: Disperse Red 1
SMILES: CCN(CCO)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O
Compound: DIBOA
SMILES: OC1Oc2ccccc2N(O)C1=O
Compound: HBOA
SMILES: OC1Oc2ccccc2NC1=O
Compound: tixocortol
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CS
Compound: tixocortol pivalate
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CSC(=O)C(C)(C)C
Compound: N-isopropyl-N'-phenyl-p-phenylenediamine
SMILES: CC(C)Nc1ccc(Nc2ccccc2)cc1
Compound: lactucaxanthin
SMILES: CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C
Compound: phenyl N-formyl-L-methioninate
SMILES: CSCC[C@H](NC=O)C(=O)Oc1ccccc1
Compound: phenyl N-formyl-L-norleucinate
SMILES: CCCC[C@H](NC=O)C(=O)Oc1ccccc1
Compound: maltose 1-phosphate(2-)
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: lamivudine
SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
Compound: iopromide
SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
Compound: 18-HETE
SMILES: CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Compound: lactucin
SMILES: OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])O
Compound: ribavirin
SMILES: NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: stavudine
SMILES: Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O
Compound: 1-palmitoylglycerol 3-phosphate(2-)
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])([O-])=O
Compound: cabazitaxel
SMILES: [H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]1(C)[C@H](C[C@H]1OC[C@@]21OC(C)=O)OC)C3(C)C
Compound: eribulin
SMILES: [H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C
Compound: etravirine
SMILES: Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Compound: lactulose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 18-HETE(1-)
SMILES: CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: maltose 1-phosphate
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 5-{N-[4-(4-cyanostyryl)phenyl]-N-methylamino}pentanoic acid
SMILES: CN(CCCCC(O)=O)c1ccc(cc1)\C=C\c1ccc(cc1)C#N
Compound: 5-[(1-phenylcyclohexyl)amino]pentanoic acid
SMILES: OC(=O)CCCCNC1(CCCCC1)c1ccccc1
Compound: leuprolide acetate
SMILES: CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Compound: levofloxacin
SMILES: C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O
Compound: fludarabine phosphate
SMILES: Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Compound: 1-isomangostin
SMILES: COc1c(O)cc2oc3cc(O)c4CCC(C)(C)Oc4c3c(=O)c2c1CC=C(C)C
Compound: Lactupicrin
SMILES: CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)Cc1ccc(O)cc1)C(CO)=CC2=O