MonarchInit/C3PO huggingface dataset:
Compound: acetyl-GPL-2
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O
Compound: GPL-9I
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O
Compound: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[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]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@@H](O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: GPL-26
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O
Compound: GPL-25
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O
Compound: alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[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: 2-Me-alpha-D-Fucp4NAc-(1->4)-beta-D-GlcpA
SMILES: CO[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O
Compound: alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O
Compound: Ac-Asp-Glu-Val-Asp-H
SMILES: [H]C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O
Compound: alpha-D-GalpNAc-(1->2)-alpha-DD-Hepp-(1->6)-alpha-D-GlcpN
SMILES: [H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: cephalexin sodium
SMILES: [Na+].[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O
Compound: cephalexin(1-)
SMILES: [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O
Compound: alpha-D-GlcpNAc-(1->2)-alpha-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)O[C@H](CO)[C@@H](O)[C@@H]1O
Compound: beta-D-Glcp(1->6)-alpha-D-GlcpNAc-(1->3)-alpha-L-QuipNAc-(1->3)-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
Compound: 3-formylbutyl diphosphate
SMILES: CC(CCOP(O)(=O)OP(O)(O)=O)C=O
Compound: glutathione amide
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(O)=O
Compound: alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O
Compound: glutathione amide disulfide
SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(N)=O)C(=O)NCC(N)=O)C(O)=O
Compound: alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O
Compound: alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)C[C@H]1O
Compound: intermedine
SMILES: [H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O
Compound: 3-epi-6-deoxocathasterone
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Compound: (5alpha,22S,24R)-22-hydroxyergostan-3-one
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
Compound: beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate
SMILES: CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: muramyl dipeptide
SMILES: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O
Compound: L-Thr-(N->6)-alpha-D-Galp6d3OAc-(1->3)-beta-D-GalpNAc
SMILES: C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O
Compound: 1-hexadecanoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+]([O-])=O)c2nonc12
Compound: 15beta-hydroxyprogesterone
SMILES: [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O
Compound: Inulicin
SMILES: C[C@H]1[C@@H](O)[C@H]2[C@@H](CC(C)=C1CCCOC(C)=O)OC(=O)C2=C
Compound: betaD-GlcN4P-(1->6)-alpha-D-GlcN1P
SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2N)O[C@@H]1OP(O)(O)=O
Compound: 2-O-acetyl-alpha-L-rhamnose
SMILES: C[C@@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](O)[C@H]1O
Compound: 1-hexadecanoyl-2-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phosphocholine
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12
Compound: bromophenol blue
SMILES: Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1
Compound: alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap2Ac
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
Compound: N-{6-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]hexanoyl}sphingosylphosphocholine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+](O)[O-])c2nonc12
Compound: (9R,13R)-12-oxophytodienoate
SMILES: CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O
Compound: N-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12
Compound: alpha-D-Galp-(1->3)-beta-D-Manp
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: alpha-D-Galp-(1->2)-D-Galp
SMILES: OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Compound: 2-phospho-L-lactate
SMILES: C[C@H](OP(O)([O-])=O)C([O-])=O
Compound: L-lactyl-2-diphospho-5'-guanosine(3-)
SMILES: C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O
Compound: L-lactyl-2-diphospho-5'-guanosine
SMILES: C[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C(O)=O
Compound: N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)NC(C[C@@H](C(=O)[O-])[NH3+])=O)NC(=O)C)O)NC(=O)C)O)O[C@@H]8O[C@@H]([C@@H]([C@H]8O)O)CO
Compound: Inumakilactone A glycoside
SMILES: C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc
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(O)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: alpha-L-Fucp-(1->2)-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](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[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)]-alpha-D-GlcNAc
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)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: alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranose
SMILES: CO[C@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@H]1[C@H](OC)[C@H](O)O[C@@H](C)[C@H]1OC(C)=O
Compound: chlormerodrin
SMILES: COC(CNC(N)=O)C[Hg]Cl
Compound: 1-O-(alpha-D-galactopyranosyl)-N-tetracosanylphytosphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: Inundatine
SMILES: C[C@@H]1C[C@H]2CC(=O)[C@]34C[C@@H](O)CN5CC3C[C@H]2[C@]45C1
Compound: chlormerodrin ((197)Hg)
SMILES: COC(C)C[197Hg]Cl
Compound: 1-(5-phosphonato-beta-D-ribosyl)-5'-AMP(4-)
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N
Compound: N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-)
SMILES: CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O
Compound: chlormerodrin ((203)Hg)
SMILES: COC(CNC(N)=O)C[203Hg]Cl
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo
SMILES: 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]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O
Compound: beta-D-Glcp3,6Me2-(1->4)-alpha-L-Rhap2,3-Me2
SMILES: COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O
Compound: (R)-chlormezanone
SMILES: CN1[C@@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O
Compound: (S)-chlormezanone
SMILES: CN1[C@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O
Compound: beta-D-Glcp3,6Me2-(1->4)-alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me
SMILES: COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O
Compound: alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me
SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC
Compound: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: 4-amino-2-chlorobenzoic acid
SMILES: Nc1ccc(C(O)=O)c(Cl)c1
Compound: 3,6-di-O-methyl-beta-D-glucose
SMILES: COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O
Compound: glucose 6-monomycolate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(O)=O
Compound: chloroxine
SMILES: Oc1c(Cl)cc(Cl)c2cccnc12
Compound: 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCC\C=C\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC
Compound: (R)-chlorphenesin
SMILES: OC[C@@H](O)COc1ccc(Cl)cc1
Compound: Iodine aqueous
SMILES: [K+].I[I-]I
Compound: (S)-chlorphenesin
SMILES: OC[C@H](O)COc1ccc(Cl)cc1
Compound: alpha-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-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)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-{alpha-D-GlcpNAc-(1->2)-[alpha-D-Glcp-(1->3)]-7-PEA-L-alpha-D-Hepp-(1->3)}-L-alpha-D-Hepp-(1->5)-alpha-Kdo
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]([C@@H](O)COP(O)(=O)OCCN)[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[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O
Compound: alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-beta-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)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[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: L-alpha-D-Hepp-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-Glcp-(1->4)]-L-alpha-D-Hepp
SMILES: [H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: beta-D-Glcp-(1->4)-L-alpha-D-Hepp
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O[C@@]2([C@H](CO)O)[H])O)O)O
Compound: beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O
Compound: L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp
SMILES: OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Compound: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 5-phosphate
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO
Compound: 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 4-phosphate
SMILES: [H][C@@]1(O[C@](O)(C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO
Compound: alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp
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]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO
Compound: beta-D-Glcp-(1->4)-[L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp
SMILES: OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp
SMILES: OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: cidofovir dihydrate
SMILES: O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1
Compound: beta-D-galactofuranose
SMILES: [H][C@]1(O[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: iodoquinol
SMILES: OC1=C2N=CC=CC2=C(I)C=C1I
Compound: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
Compound: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
Compound: alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap
SMILES: C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O
Compound: 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-)
SMILES: [H]C(OP([O-])([O-])=O)=C(O)C(=O)CCSC
Compound: Iopanoic acid
SMILES: CCC(Cc1c(I)cc(I)c(N)c1I)C(O)=O
Compound: cilastatin sodium
SMILES: [Na+].CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O
Compound: cilastatin(1-)
SMILES: CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O
Compound: monodehydro-L-ascorbate(1-)
SMILES: [H][C@@]1(OC(=O)C([O-])=C1[O])[C@@H](O)CO
Compound: cinolazepam
SMILES: OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O
Compound: beta-D-Galp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)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)[C@@H](O)CO
Compound: L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-alpha-Kdo
SMILES: [H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: ipecoside
SMILES: [H][C@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)N(CCC2=C1C=C(O)C(O)=C2)C(C)=O
Compound: 1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol
SMILES: [H][C@]12C[C@@]3([H])O[C@@]4([H])CC=CCO[C@]4([H])[C@@H](O)[C@]3([H])O[C@]1([H])C=C[C@H](O)[C@@H](CO)O2
Compound: (4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol
SMILES: [H][C@@]12C\C=C/[C@H](O)[C@@H](CO)O[C@@]1([H])C=C[C@@]1([H])O[C@@]3([H])[C@H](O)[C@@]4([H])OCC=CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2
Compound: naproxen(1-)
SMILES: COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O
Compound: N-octanoylisoglobotriaosyl ceramide
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
Compound: omocianine
SMILES: [H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O
Compound: Ipodate Sodium
SMILES: C1(=C(C(=C(C(=C1)I)/N=C/N(C)C)I)CCC([O-])=O)I.[Na+]
Compound: 2,6-di-O-(alpha-D-mannosyl)-1-O-(1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[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)OC(=O)CCCCCCCCCCCCCCC
Compound: F420-0(2-)
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-])=O
Compound: F420-0
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)=O
Compound: 6-acetyl-2,3,4,5-tetrahydropyridine
SMILES: CC(=O)C1=NCCCC1
Compound: 6-acetyl-1,2,3,4-tetrahydropyridine
SMILES: CC(=O)C1=CCCCN1
Compound: coenzyme F420-1
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)=O)C(O)=O
Compound: coenzyme alpha-F420-3
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)=O)C(O)=O)C(O)=O)C(O)=O
Compound: 4'-demethylrebeccamycin
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12
Compound: coenzyme alpha-F420-3(5-)
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-])=O)C([O-])=O)C([O-])=O)C([O-])=O
Compound: Ipolamiide
SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)CC[C@]12O
Compound: (+)-rolipram
SMILES: [H][C@@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1
Compound: coenzyme gamma-F420-2(4-)
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-])=O)C([O-])=O)C([O-])=O
Compound: coenzyme F420-1(3-)
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-])=O)C([O-])=O
Compound: 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)
SMILES: Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1
Compound: 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate
SMILES: Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1
Compound: Ipomoeamarone
SMILES: [C@@H]1(C=2C=COC2)O[C@@](CC(CC(C)C)=O)(C)CC1
Compound: alpha-L-idopyranose
SMILES: OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid
SMILES: CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(O)=O
Compound: trans-4-(dimethylphenylsilyl)-N-methylpiperidine N-oxide
SMILES: C[N@@+]1([O-])CC[C@@H](CC1)[Si](C)(C)c1ccccc1
Compound: N-(tert-butoxycarbonyl)piperidin-2-one
SMILES: CC(C)(C)OC(=O)N1CCCCC1=O
Compound: 1-ethoxy-1-lithioethene
SMILES: [Li]C(=C)OCC
Compound: ipratropium
SMILES: [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C
Compound: sapropterin
SMILES: [H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O
Compound: 5-hydroxyisouric acid anion
SMILES: OC12NC([O-])=NC1=NC(=O)NC2=O
Compound: beta-D-Gal-(1->4)-D-Man
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: thermospermine
SMILES: NCCCCNCCCNCCCN
Compound: N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine
SMILES: [C@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C
Compound: N-[4-(4-nitrophenylphospho)butanoyl]alanine
SMILES: CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
Compound: (R)-clenbuterol
SMILES: CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1
Compound: (S)-clenbuterol
SMILES: CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1
Compound: (R)-clenbuterol hydrochloride
SMILES: Cl.CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1
Compound: ipratropium bromide hydrate
SMILES: [Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C
Compound: (S)-clenbuterol hydrochloride
SMILES: Cl.CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1
Compound: alpha-Neu9,NAc2-(2->6)-GalNAc
SMILES: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O
Compound: 3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose
SMILES: COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](OC)[C@@H]1O
Compound: alpha-D-Galp-(1->6)-D-Galp
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: Iproniazid
SMILES: CC(C)NNC(=O)c1ccncc1
Compound: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[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](O)[C@H](O)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O
Compound: clocortolone
SMILES: [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
Compound: clocortolone pivalate
SMILES: [H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
Compound: alpha-D-Manp-(1->2)-D-Manp
SMILES: OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: clondronate(2-)
SMILES: OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O
Compound: clodronic acid disodium salt
SMILES: [Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O
Compound: disodium clodronate tetrahydrate
SMILES: O.O.O.O.[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O
Compound: clomocycline
SMILES: [H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C
Compound: irbesartan
SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Compound: clorazepic acid anion
SMILES: [O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
Compound: clorazepate monopotassium
SMILES: [K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
Compound: 5-aminoisatin
SMILES: Nc1ccc2NC(=O)C(=O)c2c1
Compound: Irehine
SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Compound: alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN1P
SMILES: [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO
Compound: patent blue V
SMILES: CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1cc(O)c(cc1S(O)(=O)=O)S(O)(=O)=O
Compound: colestipol hydrochloride
SMILES: NCCNCCN.C1C(CCl)O1.Cl
Compound: ammonium hexachloroplatinate
SMILES: [NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl
Compound: Disperse Blue 124
SMILES: CCN(CCOC(C)=O)c1ccc(N=Nc2ncc(s2)[N+]([O-])=O)c(C)c1
Compound: sodium hexachloroplatinate
SMILES: [Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl
Compound: quaternium-15
SMILES: [Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2
Compound: sodium tetrachloroplatinate
SMILES: [Na+].[Na+].Cl[Pt--](Cl)(Cl)Cl
Compound: diclofenac beta-D-glucosiduronic acid
SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Compound: Iresinin I
SMILES: C[C@@](O)(CC(O)=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O
Compound: 4'-hydroxydiclofenac quinone imine
SMILES: OC(=O)Cc1ccccc1N=C1C(Cl)=CC(=O)C=C1Cl
Compound: 5-hydroxydiclofenac quinone imine
SMILES: OC(=O)CC1=CC(=O)C=C\C\1=N/c1c(Cl)cccc1Cl
Compound: 5-hydroxydiclofenac
SMILES: OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
Compound: 4'-hydroxydiclofenac
SMILES: OC(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl
Compound: beta-D-Galp6P-(1->4)-alpha-D-Manp
SMILES: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp
SMILES: OC[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](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H]1O
Compound: alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
SMILES: OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp
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](COP(O)(O)=O)O[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Compound: irgarol 1051
SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1
Compound: GPL-1
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O
Compound: L-lysyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=O
Compound: L-lysyl-D-alanyl-D-alanine
SMILES: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O
Compound: (5R)-5-isopropenyl-2-methylcyclohexane 1-hydroperoxide
SMILES: CC1CC[C@H](CC1OO)C(C)=C
Compound: (5R)-5-isopropenyl-1,2-dimethylcyclohexane 1-hydroperoxide
SMILES: CC1CC[C@H](CC1(C)OO)C(C)=C
Compound: beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp
SMILES: OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Compound: 4-isopropyl-1-methylcyclohexane 1-hydroperoxide
SMILES: CC(C)C1CCC(C)(CC1)OO
Compound: N-ethylsuccinimide-mycothiol conjugate
SMILES: CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C1=O
Compound: iridin
SMILES: COc1cc(cc(O)c1OC)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(O)c2c1=O
Compound: acetophenone-mycothiol conjugate
SMILES: CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=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](O)[C@H]1O
Compound: beta-D-mannosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl phosphate
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: N-acetyl-S-phenacyl-L-cysteine
SMILES: CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(O)=O
Compound: N-acetyl-S-(N-ethylsuccinimido)-L-cysteine
SMILES: CCN1C(=O)CC(SC[C@H](NC(C)=O)C(O)=O)C1=O
Compound: PIM6
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[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](O)[C@@H]3O[C@H]3O[C@H](CO)[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)OC(=O)CCCCCCCC(C)CCCCCCCCCC
Compound: S-nitrosomycothiol
SMILES: CC(=O)N[C@@H](CSN=O)C(=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](O)[C@H]1O
Compound: mycothiol sulfinamide
SMILES: CC(=O)N[C@@H](CS(N)=O)C(=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](O)[C@H]1O
Compound: 5-(6-aminohexanamido)isatin
SMILES: NCCCCCC(=O)Nc1ccc2NC(=O)C(=O)c2c1
Compound: iridodial
SMILES: CC1CCC(C(C)C=O)C1C=O
Compound: alpha-L-Rhap-(1->2)-L-Rhap
SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2C(O[C@H]([C@@H]([C@H]2O)O)C)O
Compound: bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether
SMILES: CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1
Compound: GPL-21
SMILES: O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O
Compound: precursor Z(1-)
SMILES: Nc1nc2NC3OC4COP([O-])(=O)OC4C(=O)C3Nc2c(=O)[nH]1
Compound: amorolfine hydrochloride
SMILES: Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1
Compound: Iridodial glucoside
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C
Compound: arseno-mycothiol
SMILES: CC(=O)N[C@@H](CS[As](O)(O)=O)C(=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](O)[C@H]1O
Compound: arseno-mycothiol(1-)
SMILES: CC(=O)N[C@@H](CS[As](O)([O-])=O)C(=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](O)[C@H]1O
Compound: arseno-mycothiol(2-)
SMILES: CC(=O)N[C@@H](CS[As]([O-])([O-])=O)C(=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](O)[C@H]1O
Compound: Iridodial glucoside tetraacetate
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C
Compound: [5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid
SMILES: CC(C)c1ccc(cc1)\C=C1\C(C)=C(CC(O)=O)c2cc(F)ccc12
Compound: colistin A sodium methanesulfonate
SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O
Compound: colistin B sodium methanesulfonate
SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O
Compound: colistimethate A(5-)
SMILES: CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O
Compound: colistimethate B(5-)
SMILES: CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O
Compound: colistimethate A
SMILES: CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O
Compound: Iridomyrmecin
SMILES: C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C
Compound: colistimethate B
SMILES: CC(C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O
Compound: colistin B
SMILES: CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
Compound: colistin A sulfate
SMILES: [O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O
Compound: colistin B sulfate
SMILES: [O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O
Compound: 5-carboxy-2',7'-dichlorofluorescein
SMILES: OC(=O)c1ccc2c(c1)C(=O)OC21c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc12
Compound: 6-carboxy-2',7'-dichlorofluorescein
SMILES: OC(=O)c1ccc2C(=O)OC3(c4cc(Cl)c(O)cc4Oc4cc(O)c(Cl)cc34)c2c1
Compound: Iridotrial
SMILES: C[C@H]1CC[C@@H]([C@@H]1C=O)C(\C=O)=C\O
Compound: (1-hydroxycyclopentyl)phenylacetic acid
SMILES: OC(=O)C(c1ccccc1)C1(O)CCCC1
Compound: edaxadiene
SMILES: [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C
Compound: halimane
SMILES: CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C
Compound: (R)-cyclopentolate
SMILES: CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1
Compound: (S)-cyclopentolate
SMILES: CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1
Compound: Iridotrial glucoside
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C=O
Compound: (R)-cyclopentolate hydrochloride
SMILES: Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1
Compound: (S)-cyclopentolate hydrochloride
SMILES: Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1
Compound: cycrimine
SMILES: OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1
Compound: cycrimine hydrochloride
SMILES: Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1
Compound: (4aS,5R,9R,11S)-1,1,5,8,11-pentamethyl-8-vinyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene
SMILES: [H][C@@]12CCCC(C)(C)C1=C[C@]1([H])[C@H](C)[C@@]2(C)CCC1(C)C=C
Compound: cyproheptadine hydrochloride (anhydrous)
SMILES: Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12
Compound: dantrolene(1-)
SMILES: C1([N-]C(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O
Compound: irilone
SMILES: Oc1ccc(cc1)-c1coc2cc3OCOc3c(O)c2c1=O
Compound: 2,2':6',2'':6'',2''':6''',2'''':6'''',2'''''-sexipyridine
SMILES: c1ccc(nc1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1ccccn1
Compound: sexipyridine
SMILES: c1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1
Compound: (R)-cycrimine
SMILES: O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1
Compound: (S)-cycrimine
SMILES: O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1
Compound: (R)-cycrimine hydrochloride
SMILES: Cl.O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1
Compound: irinotecan hydrochloride (anhydrous)
SMILES: C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl
Compound: (S)-cycrimine hydrochloride
SMILES: Cl.O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1
Compound: hydrogensquarate
SMILES: Oc1c([O-])c(=O)c1=O
Compound: squarate
SMILES: [O-]c1c([O-])c(=O)c1=O
Compound: Delta(1)-dihydrotestosterone
SMILES: [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2
Compound: sodium squarate
SMILES: [Na+].[Na+].[O-]c1c([O-])c(=O)c1=O
Compound: lithium squarate
SMILES: [Li+].[Li+].[O-]c1c([O-])c(=O)c1=O
Compound: demarcarium
SMILES: CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Compound: Irisolidone
SMILES: COc1ccc(cc1)-c1coc2cc(O)c(OC)c(O)c2c1=O
Compound: prop-1-ene-1-thiol
SMILES: CC=CS
Compound: demeclocycline hydrochloride
SMILES: Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O
Compound: desmopressin acetate trihydrate
SMILES: O.O.O.CC(O)=O.NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
Compound: fenfluramine hydrochloride
SMILES: [Cl-].CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F
Compound: irisxanthone
SMILES: COc1c(O)ccc2c1oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1c2=O
Compound: (S)-fenfluramine hydrochloride
SMILES: [Cl-].CC[NH2+][C@@H](C)Cc1cccc(c1)C(F)(F)F
Compound: amidotrizoic acid anion
SMILES: CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I
Compound: N-methylglucamine
SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: pyridoxal 5'-phosphate(2-)
SMILES: [H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O
Compound: amidotrizoic acid dihydrate
SMILES: O.O.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I
Compound: cinchocaine hydrochloride
SMILES: [Cl-].CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1
Compound: trans-cinnamyl methyl 2-tosylmalonate
SMILES: COC(=O)C(C(=O)OC\C=C\c1ccccc1)S(=O)(=O)c1ccc(C)cc1
Compound: 1,1'-bi(cyclohexyl)-1-carboxylic acid
SMILES: OC(=O)C1(CCCCC1)C1CCCCC1
Compound: N-methoxy-N-methylbenzamide
SMILES: CON(C)C(=O)c1ccccc1
Compound: (R)-diethylpropion
SMILES: CCN(CC)[C@H](C)C(=O)c1ccccc1
Compound: (S)-diethylpropion
SMILES: CCN(CC)[C@@H](C)C(=O)c1ccccc1
Compound: diflorasone
SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
Compound: 1,12-di-L-ascorbyl dodecanedioate
SMILES: [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCCC(=O)OC[C@H](O)[C@@]1([H])OC(=O)C(O)=C1O
Compound: dihydroergotamine mesylate
SMILES: CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O
Compound: dihydroergotamine tartrate
SMILES: O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O
Compound: ethyl hydrogen phosphate(1-)
SMILES: CCOP(O)([O-])=O
Compound: ethyl phosphate(2-)
SMILES: CCOP([O-])([O-])=O
Compound: methyl phosphate(2-)
SMILES: COP([O-])([O-])=O
Compound: N-(5'-phosphonatopyridoxyl)-D-alaninate(2-)
SMILES: C[C@@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O
Compound: N-(5'-phosphonatopyridoxyl)-L-alaninate(2-)
SMILES: C[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O
Compound: N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-)
SMILES: CC(=O)NCCCC[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O
Compound: N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine
SMILES: CC(=O)NCCCC[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O
Compound: Isatidine
SMILES: C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3(=O)CC[C@@H](OC1=O)[C@@H]23
Compound: 8-chlorotheophylline
SMILES: Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O
Compound: cromoglycic acid
SMILES: OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O
Compound: cromoglycate(1-)
SMILES: OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O
Compound: D-glyceraldehyde 3-phosphate(2-)
SMILES: [H]C(=O)[C@H](O)COP([O-])([O-])=O
Compound: 8-chlorotheophylline(1-)
SMILES: Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O
Compound: dimethylthiambutene
SMILES: CC(C=C(c1cccs1)c1cccs1)N(C)C
Compound: diphemanil methylsulfate
SMILES: COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(c1ccccc1)c1ccccc1
Compound: 2-hydroxy-4-methylvaleric acid
SMILES: C(C(C(O)=O)O)C(C)C
Compound: diphenoxylate hydrochloride
SMILES: [Cl-].CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1
Compound: thioacrolein
SMILES: [H]C(=C)C([H])=S
Compound: diphenylpyraline
SMILES: CN1CCC(CC1)OC(c1ccccc1)c1ccccc1
Compound: S-adenosyl-L-methionine zwitterion
SMILES: C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: Isoajmaline
SMILES: CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]44C[C@@H](C2[C@H]4O)N3[C@H]1O
Compound: difenoxin hydrochloride
SMILES: [Cl-].OC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1
Compound: gibberellin A3 O-beta-D-glucoside(1-)
SMILES: [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O
Compound: Isoalangiside
SMILES: COc1cc2CCN3[C@@H](C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C3=O)c2cc1O
Compound: N-[2-hydroxy-2-(indol-3-yl)-2-(methylthio)ethyl]indole-3-carboxamide
SMILES: CSC(O)(CNC(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
Compound: (R)-dobutamine
SMILES: C=1(C(=CC=C(C1)CCN[C@@H](CCC=2C=CC(=CC2)O)C)O)O
Compound: (S)-dobutamine
SMILES: C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
Compound: (S)-nicotinium(1+)
SMILES: C[NH+]1CCC[C@H]1c1cccnc1
Compound: (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-)
SMILES: [H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Compound: docetaxel trihydrate
SMILES: O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
Compound: isoalantolactone
SMILES: [H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2
Compound: acetyl diphosphate
SMILES: CC(=O)OP(O)(=O)OP(O)(O)=O
Compound: domperidone maleate
SMILES: [O-]C(=O)\C=C/C([O-])=O.Clc1ccc2N(C3CCN(CCCN4C(=O)[NH2+]c5ccccc45)CC3)C(=O)[NH2+]c2c1
Compound: 2,3,5,6-tetrachlorophenolate
SMILES: [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl
Compound: meso-doxacurium
SMILES: COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC
Compound: meso-doxacurium chloride
SMILES: [Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC
Compound: isoathyriol
SMILES: COc1cc2oc3cc(O)cc(O)c3c(=O)c2cc1O
Compound: (1R,2S,1'R,2'S)-doxacurium
SMILES: COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC
Compound: (1R,2S,1'R,2'S)-doxacurium chloride
SMILES: [Cl-].[Cl-].COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC