MonarchInit/C3PO huggingface dataset:
Compound: 3,3',4',5'-O-tetramethylmyricetin 7-olate
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)O)[O-]
Compound: beta-D-GalpNAc-(1->4)-beta-D-GalpNAc-(1->4)-beta-D-GalpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O
Compound: GsMTx4
SMILES: CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)CN)C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCCN)CC(C)C)CCCCN)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)O)CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CO)C(=O)NC(CC7=CC=CC=C7)C(=O)N)CC(C)C)CCCCN)CC8=CC=CC=C8)CC(C)C)CCCCN)CO)CCCCN)CC9=CNC%10=CC=CC=C%109)CC%11=CNC%12=CC=CC=C%12%11)CC%13=CC=CC=C%13)CCC(=O)O
Compound: yoda 1
SMILES: ClC1=CC=CC(Cl)=C1CSC1=NN=C(S1)C1=NC=CN=C1
Compound: Diazo-2,tetrapotassium salt
SMILES: CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)C(=O)C=[N+]=[N-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+]
Compound: PE(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(O)(O)=O
Compound: (R)-salsolinol(1+)
SMILES: C[C@H]1[NH2+]CCC2=C1C=C(O)C(O)=C2
Compound: (R)-N-methylsalsolinol(1+)
SMILES: C1(=C(C=C2C(=C1)CC[NH+]([C@@H]2C)C)O)O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-Glcp
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](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: 4-(2-amino-6,7-dihydro-5H-pyrimido[5,4-c]carbazol-10-yl)-2-methylbut-3-yn-2-ol
SMILES: C=1C2=C(C=CC1C#CC(C)(C)O)NC3=C2C4=C(CC3)C=NC(=N4)N
Compound: 3-diphospho-1D-myo-inositol 1,2,4,5-tetrakisphosphate(11-)
SMILES: [C@H]1(OP([O-])(OP([O-])(=O)[O-])=O)[C@@H](OP([O-])(=O)[O-])[C@@H](OP([O-])(=O)[O-])[C@@H]([C@H]([C@@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O
Compound: (2S)-2-[(1S,4R,5S)-4,8-dimethylspiro[4.5]dec-7-en-1-yl]-2-methyloxirane
SMILES: C=1C[C@@]2(CCC1C)[C@@H](CC[C@@]2([C@]3(CO3)C)[H])C
Compound: 2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1(6,9).0(1,5)]tridecane
SMILES: C1C2CC34C(C1(OC2(CC3)C)C)CCC4C
Compound: pre-flavunoidine(2+)
SMILES: C1(C2CC34C(C1(OC2(CC3)C)C)CCC4C)[NH2+]CCCCC[NH+](C)C
Compound: flavunoidine(2+)
SMILES: C1(C2CC34C(C1(OC2(CC3OC(=O)[C@@]5(CCC(CN5)(C)C)[H])C)C)CCC4C)[NH2+]CCCCC[NH+](C)C
Compound: (R)-salsolinol-1-carboxylate zwitterion
SMILES: C1=C(C(=CC2=C1[C@]([NH2+]CC2)(C)C(=O)[O-])O)O
Compound: norsalsolinol(1+)
SMILES: OC1=CC2=C(C[NH2+]CC2)C=C1O
Compound: (E)-4-coumaric acid methyl ester
SMILES: COC(\C=C\C1=CC=C(C=C1)O)=O
Compound: mitomycin C(1-)
SMILES: C=12C(C(=C(C(C1N3[C@@]([C-]2COC(N)=O)([C@@]4([C@](C3)(N4)[H])[H])OC)=O)C)N)=O
Compound: 2-hydroxyliquiritigenin
SMILES: C12=C(C(CC(C3=CC=C(O)C=C3)(O1)O)=O)C=CC(=C2)O
Compound: (4-hydroxy-3,5-dinitrophenyl)acetic acid
SMILES: OC(=O)CC1=CC(=C(O)C(=C1)[N+]([O-])=O)[N+]([O-])=O
Compound: (2E)-but-2-enoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(\C=C\C)=O)[O-])[C@@H](O)[C@H]3O
Compound: N-(4-hydroxybenzoyl) aspartic acid
SMILES: OC(=O)[C@@H](NC(=O)C1=CC=C(O)C=C1)CC(O)=O
Compound: 4-(trimethylammonio)butanoic acid
SMILES: C[N+](C)(C)CCCC(O)=O
Compound: Ru360
SMILES: [Cl-].[Cl-].[Cl-].[H]C(=O)O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])OC([H])=O
Compound: (3R)-3-isocyanylbutanoyl-AMP(1-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C[C@@H](C)[N+]#[C-])=O)[O-])[C@@H](O)[C@H]3O
Compound: (2S)-2,6-bis[(3R)-3-isocyanobutanamido]hexan-1-ol
SMILES: C[C@H](CC(=O)NCCCC[C@@H](CO)NC(C[C@@H](C)[N+]#[C-])=O)[N+]#[C-]
Compound: (2S)-2-(1H-indole-3-carbonylamino)pentanedioic acid
SMILES: O=C(N[C@@H](CCC(O)=O)C(O)=O)C=1C=2C(NC1)=CC=CC2
Compound: S. aureus (alpha-1,4)-GlcNAc WTA-trimer
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)COP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO
Compound: S. aureus (beta-1,4)-GlcNAc WTA-trimer
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)COP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO
Compound: S. aureus (beta-1,3)-GlcNAc WTA-trimer
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]([C@@H](O)COP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)COP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO
Compound: erythrostominone
SMILES: C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)=O)=O
Compound: deoxyerythrostominone
SMILES: C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)=O)=O
Compound: epierythrostominol
SMILES: C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)O)=O
Compound: deoxyerythrostominol
SMILES: C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)O)=O
Compound: 3,5-di-O-p-coumaroylquinic acid
SMILES: O([C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1O)C(O)=O)C(=O)/C=C/C3=CC=C(O)C=C3
Compound: 4,5-di-O-p-coumaroylquinic acid
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)=O
Compound: 7-hydroxy-5,3',4',5'-tetramethoxyflavone
SMILES: O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C3=C1C=C(O)C=C3OC
Compound: sulfoacetyl-AMP(2-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CS(=O)(=O)[O-])=O)[O-])[C@@H](O)[C@H]3O
Compound: (aR)-3'-methoxycupressuflavone
SMILES: COC=1C=C(C=CC1O)C2=CC(C3=C(C=C(C(C=4C(=CC(=C5C(C=C(C6=CC=C(C=C6)O)OC54)=O)O)O)=C3O2)O)O)=O
Compound: (aR)-3',3"'-dimethoxycupressuflavone
SMILES: COC=1C=C(C=CC1O)C2=CC(C3=C(C=C(C(C=4C(=CC(=C5C(C=C(C=6C=CC(=C(C6)OC)O)OC54)=O)O)O)=C3O2)O)O)=O
Compound: akebia saponin D
SMILES: [H]C12CC(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CCC(OC4OCC(O)C(O)C4O)C(C)(CO)C3([H])CCC12C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
Compound: aurantiamide acetate
SMILES: O(C[C@@H](NC(=O)C(NC(=O)C1=CC=CC=C1)CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)C
Compound: ochnaflavone
SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1
Compound: ustilaginoidin B
SMILES: CC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(CO)=CC(=O)C3=C(O)C2=C(O)C=C1O
Compound: ustilaginoidin C
SMILES: OCC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(CO)=CC(=O)C3=C(O)C2=C(O)C=C1O
Compound: ustilaginoidin G
SMILES: C[C@@H]1CC(=O)C2=C(O)C3=C(C=C2O1)C([C@@H]1C(O)=C[C@H](O)C2=C1C=C1OC(C)=CC(=O)C1=C2O)=C(O)C=C3O
Compound: sulfolipid-1
SMILES: [C@@H]1(O[C@@H]2[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O2)COC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@@H](CCCCCCCCCCCCCCC)O)C)C)C)C)C)C)C)C)=O)[C@H](OC(CCCCCCCCCCCCCCC)=O)[C@@H](OC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@@H](CCCCCCCCCCCCCCC)O)C)C)C)C)C)C)C)C)=O)[C@H](O)[C@H](O1)COC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CCCCCCCCCCCCCCCC)C)C)C)C)C)C)C)=O
Compound: (R,S)-piperazin-4-ium-2-tert-butylcarboxamide(1+)
SMILES: [NH2+]1CCNC(C1)C(=O)NC(C)(C)C
Compound: ustilaginoidin I
SMILES: CC1=CC(=O)C2=C(O)C3=C(C=C2O1)[C@@H](C(O)=C[C@@H]3O)C1=C(O)C=C(O)C2=C1C=C1O[C@H](CO)CC(=O)C1=C2O
Compound: hemiustilaginoidin F
SMILES: C[C@@H]1CC(=O)C2=C(O)C3=C(C=C(O)C=C3O)C=C2O1
Compound: hemiustilaginoidin D
SMILES: C[C@H]1OC2=CC3=C(C(O)=CC(O)=C3)C(O)=C2C(=O)[C@@H]1C
Compound: 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
SMILES: CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O
Compound: 3-BrB-PP1
SMILES: CC(C)(C)N1N=C(CC2=CC=CC(Br)=C2)C2=C(N)N=CN=C12
Compound: methyl trans-cinnamate
SMILES: COC(=O)\C=C\C1=CC=CC=C1
Compound: methyl cis-cinnamate
SMILES: COC(=O)\C=C/C1=CC=CC=C1
Compound: 9-[(9Z),(12Z)-octadecadienoyloxy]-octadecanoate
SMILES: C(=O)(OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 1,2,3-tri-(10Z-heptadecenoyl)glycerol
SMILES: C(OC(CCCCCCCC/C=C\CCCCCC)=O)(COC(=O)CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCC/C=C\CCCCCC
Compound: 9-[(10Z)-heptadecenoyloxy]-octadecanoate
SMILES: C(=O)(OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCCC/C=C\CCCCCC
Compound: tigilanol tiglate
SMILES: [H][C@]12[C@]3([H])[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(\C)=C\C)[C@@]1(OC(=O)[C@@H](C)CC)C2(C)C
Compound: aristolochic acid B
SMILES: OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=C2C=CC=C1)[N+]([O-])=O
Compound: aristolochic acid C
SMILES: OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=C2C=C(O)C=C1)[N+]([O-])=O
Compound: aristolochic acid D
SMILES: COC1=CC(O)=CC2=C1C=C(C1=C2C2=C(OCO2)C=C1C(O)=O)[N+]([O-])=O
Compound: guaia-1(5),6-diene
SMILES: CC(C)C1=CC2=C(CC[C@@H]2C)[C@@H](C)CC1
Compound: adenosine 2',5'-bisphosphate(4-)
SMILES: [C@H]1(N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@H](O)[C@H](O1)COP([O-])([O-])=O)OP([O-])([O-])=O
Compound: dicamba-biproamine
SMILES: CN(CCCN)CCCN.COC1=C(C(O)=O)C(Cl)=CC=C1Cl
Compound: dicamba-sodium
SMILES: [Na+].COC1=C(C([O-])=O)C(Cl)=CC=C1Cl
Compound: dicamba-potassium
SMILES: [K+].COC1=C(C([O-])=O)C(Cl)=CC=C1Cl
Compound: dicamba-olamine
SMILES: NCCO.COC1=C(C(O)=O)C(Cl)=CC=C1Cl
Compound: dicamba-methyl
SMILES: COC(=O)C1=C(OC)C(Cl)=CC=C1Cl
Compound: 1-deoxy-L-fructose
SMILES: C([C@H]([C@H]([C@@H](C(C)=O)O)O)O)O
Compound: L-glucosamine
SMILES: O([C@]([C@@](O[H])([C@](N([H])[H])(C(=O)[H])[H])[H])([C@@](O[H])(C(O[H])([H])[H])[H])[H])[H]
Compound: L-fructose 1-phosphate
SMILES: P(OC(C(=O)[C@](O[H])([C@@](O[H])([C@@](O[H])(C(O[H])([H])[H])[H])[H])[H])([H])[H])(O[H])(O[H])=O
Compound: 6-deoxy-L-psicose
SMILES: O([C@]([C@](O[H])(C(=O)C(O[H])([H])[H])[H])([C@@](O[H])(C([H])([H])[H])[H])[H])[H]
Compound: 6-deoxy-L-glucose
SMILES: O([C@]([C@@](O[H])([C@](O[H])(C(=O)[H])[H])[H])([C@@](O[H])(C([H])([H])[H])[H])[H])[H]
Compound: 6-deoxy-L-altrose
SMILES: O([C@]([C@](O[H])([C@@](O[H])(C(=O)[H])[H])[H])([C@@](O[H])(C([H])([H])[H])[H])[H])[H]
Compound: 6-deoxy-L-allose
SMILES: O([C@]([C@](O[H])([C@](O[H])(C(=O)[H])[H])[H])([C@@](O[H])(C([H])([H])[H])[H])[H])[H]
Compound: L-galactosamine
SMILES: O1[C@]([C@@](O[H])([C@@](O[H])([C@](N([H])[H])(C1(O[H])[H])[H])[H])[H])(C(O[H])([H])[H])[H]
Compound: 6-deoxy-L-sorbose
SMILES: O[C@@H]([C@H](O)C(=O)CO)[C@@H](O)C
Compound: 6-deoxy-L-talose
SMILES: O([C@@]([C@@](O[H])([C@@](O[H])(C(=O)[H])[H])[H])([C@@](O[H])(C([H])([H])[H])[H])[H])[H]
Compound: 1-deoxy-D-tagatose
SMILES: O([C@@]([C@](O[H])(C(O[H])([H])[H])[H])([C@](O[H])(C(=O)C([H])([H])[H])[H])[H])[H]
Compound: 6-deoxy-L-gulose
SMILES: O([C@@]([C@](O[H])([C@](O[H])(C(=O)[H])[H])[H])([C@@](O[H])(C([H])([H])[H])[H])[H])[H]
Compound: 6-deoxy-L-idose
SMILES: O([C@@]([C@](O[H])([C@@](O[H])(C(=O)[H])[H])[H])([C@@](O[H])(C([H])([H])[H])[H])[H])[H]
Compound: D-glycero-D-ido-octulose
SMILES: C(C([C@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)=O)O
Compound: D-fuculose
SMILES: O([C@]([C@](O[H])(C(=O)C(O[H])([H])[H])[H])([C@](O[H])(C([H])([H])[H])[H])[H])[H]
Compound: (1R)-(1-hydroxyethyl)phosphonate(1-)
SMILES: [C@@H](O)(P(O)(=O)[O-])C
Compound: LSD-d3
SMILES: [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C(C)(C)C)C(=O)N(CC)CC
Compound: amitriptyline-d3
SMILES: [2H]C([2H])([2H])N(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
Compound: 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-)
SMILES: CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O
Compound: diazepam-d8
SMILES: CC1=C(C)C(C)=C(C(C)=C1C)C1=NCC(=O)N(C2=CC=C(Cl)C=C12)C(C)(C)C
Compound: all-trans-13,14-dihydroretinal
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(CC=O)C)\C)=C(C)CCC1
Compound: all-trans-13,14-dihydroretinoate
SMILES: CC(CC([O-])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
Compound: 4-keto-all-trans-13,14-dihydroretinoic acid anion(1-)
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(CC(=O)[O-])C)\C)=C(C)C(CC1)=O
Compound: alpha-tocopheryloxyacetic acid
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OCC(O)=O)=C(C)C(C)=C2O1
Compound: tirzepatide
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
Compound: neomorphinone(1+)
SMILES: [C@@]123C4=C5C(=CC=C4C[C@H](C1=CCC([C@@H]2O5)=O)[NH+](CC3)C)O
Compound: all-trans-13,14-dihydroretinoic acid
SMILES: CC(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
Compound: neopine(1+)
SMILES: COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(C=C1)=C2[C@@]34CC[NH+]5C
Compound: neoverrucosan-5beta-ol
SMILES: [H][C@@]12C[C@]1(C)[C@H](O)C[C@]1(C)CC[C@@]3(C)CC[C@@H](C(C)C)[C@]3([H])[C@@]21[H]
Compound: verrucosan-2beta-ol
SMILES: [H][C@]12C[C@@]1(C)[C@@H](O)[C@]1([H])[C@@]3([H])[C@@H](CC[C@]3(C)CC[C@@]1(C)C2)C(C)C
Compound: lydicene
SMILES: CC1=CC[C@]2(C)CC[C@@]3(C)CCC(C)(C)CC3=C2CC1
Compound: (R)-axinyssene
SMILES: [H][C@]1(CCC(C)=CC1)C(=C)CC\C=C(/C)CCC=C(C)C
Compound: nona-2,4,6-trienal
SMILES: [H]C(=O)C([H])=C([H])C([H])=C([H])C([H])=C([H])CC
Compound: 13-(3-pentyl-2-oxiranyl)-(8Z,11Z)-8,11-tridecadienoic acid methyl ester
SMILES: CCCCCC1C(C/C(=C(\C\C(=C(\[H])/CCCCCCC(=O)OC)\[H])/[H])/[H])O1
Compound: 5-deoxy-5-aminoshikimic acid zwitterion
SMILES: C1=C(C([O-])=O)C[C@H]([C@@H]([C@@H]1O)O)[NH3+]
Compound: 4-amino-3,4-dideoxy-D-arabino-heptulosonate 7-phosphate
SMILES: C(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H]([NH3+])CC(=O)C(=O)[O-]
Compound: 4-hydroxy-4-methylglutamic acid
SMILES: CC(O)(CC(N)C(O)=O)C(O)=O
Compound: 4-hydroxy-4-methyl-L-glutamic acid
SMILES: CC(O)(C[C@H](N)C(O)=O)C(O)=O
Compound: (2E,4E,6Z)-nonatrienal
SMILES: [H]C(=O)\C=C\C=C\C=C/CC
Compound: 8(9)-EET methyl ester
SMILES: CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)OC
Compound: dimethyl sebacate
SMILES: COC(=O)CCCCCCCCC(=O)OC
Compound: dimethyl azelate
SMILES: COC(=O)CCCCCCCC(=O)OC
Compound: 3-(2-ethylhexoxy)propan-1-amine
SMILES: CCCCC(CC)COCCCN
Compound: 1-(2-furoyl)-4-piperidinamine
SMILES: NC1CCN(CC1)C(=O)C1=CC=CO1
Compound: 3-amino-1-N-alloc-piperidine
SMILES: NC1CCCN(C1)C(=O)OCC=C
Compound: 2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid
SMILES: CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(O)=O
Compound: JWH-201
SMILES: CCCCCN1C=C(C(=O)CC2=CC=C(OC)C=C2)C2=CC=CC=C12
Compound: 13-epi-neoverrucosan-5beta-ol
SMILES: [H][C@@]12C[C@]1(C)[C@H](O)C[C@]1(C)CC[C@@]3(C)CC[C@H](C(C)C)[C@]3([H])[C@@]21[H]
Compound: Thr-Pro-Pro-Ala-Gly-Pro-Asp-Val-Gly-Pro-Arg
SMILES: CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: pEKW
SMILES: O=C(N[C@@H](CCCCN)C(=O)N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O)[C@H]3NC(=O)CC3
Compound: pEH
SMILES: C1CC(N[C@@H]1C(N[C@@H](CC2=CN=CN2)C(=O)O)=O)=O
Compound: mangiferin(1-)
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O)(C=2C(=CC=3OC=4C=C(C(=CC4C(C3C2O)=O)O)O)[O-])[H]
Compound: 3'-dehydromangiferin(1-)
SMILES: O1[C@]([C@H](O)C(=O)[C@@H]([C@H]1CO)O)(C=2C(=CC=3OC=4C=C(C(=CC4C(C3C2O)=O)O)O)[O-])[H]
Compound: 3''-dehydroisoorientin(1-)
SMILES: C12=C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)C=C(C(=C2O)[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O)[O-]
Compound: 3''-dehydroisovitexin(1-)
SMILES: C1([C@@H]2O[C@@H]([C@@H](O)C([C@H]2O)=O)CO)=C(C3=C(OC(C4=CC=C(O)C=C4)=CC3=O)C=C1[O-])O
Compound: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES: CC1NCCC2=C1C=C(O)C(O)=C2
Compound: 3-[({5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-1,2,4-triazol-3-yl}sulfanyl)methyl]-N-(2,3-dimethylphenyl)benzamide
SMILES: CCN1C(CC2=CSC(N)=N2)=NN=C1SCC1=CC(=CC=C1)C(=O)NC1=C(C)C(C)=CC=C1
Compound: 9b
SMILES: C=1(C=C(C=CC1N(C(C=2C=C(C=CC2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)=O)[H])C)C
Compound: 9c
SMILES: C=1(C=CC(=CC1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])C)C
Compound: 9d
SMILES: C=1(C=CC=C(C1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])C)C
Compound: 9e
SMILES: C=1C(=CC(=CC1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])C)C
Compound: 9f
SMILES: C=1(C=CC=CC1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])C
Compound: 9g
SMILES: C=1C(=CC=CC1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])C
Compound: 9h
SMILES: C=1C=C(C=CC1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])C
Compound: 9i
SMILES: C=1(C=CC=C(C1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])CC)C
Compound: 9j
SMILES: C=1(C=CC=CC1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])CC
Compound: 9k
SMILES: C=1C(=CC=CC1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])OCC
Compound: 9l
SMILES: C=1C=C(C=CC1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H])OCC
Compound: 9m
SMILES: C=1C=CC=CC1N(C(=O)C2=CC=CC(=C2)CSC3=NN=C(N3CC)CC4=CSC(=N4)N)[H]
Compound: 3-hexenyl isovalerate
SMILES: [H]C(CC)=C([H])CCOC(=O)CC(C)C
Compound: trans-3-hexenyl isovalerate
SMILES: CC\C=C\CCOC(=O)CC(C)C
Compound: beta-D-Glcp-(1->6)-[alpha-L-Rhap-(1->3)]-alpha-D-Glcp-(1->3)-alpha-L-Rhap2Ac-(1->3)-beta-D-GlcpNAcO[CH2]2NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: D-arabinono-1,5-lactone
SMILES: [C@@H]1(O)COC(=O)[C@@H](O)[C@@H]1O
Compound: (10R,11R)-epoxy-(9S)-hydroxy-(12Z)-octadecenoate(1-)
SMILES: C(CCCCCCC[C@@H]([C@@H]1[C@@H](/C=C\CCCCC)O1)O)([O-])=O
Compound: flavin cytidine dinucleotide(3-)
SMILES: CC1=CC2=C(C=C1C)N(C[C@@H]([C@@H]([C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H]3[C@H]([C@H]([C@H](N4C=CC(N)=NC4=O)O3)O)O)O)O)O)C=5C(C([N-]C(N5)=O)=O)=N2
Compound: (S)-2-formylglutarate(2-)
SMILES: [H]C(=O)[C@H](CCC([O-])=O)C([O-])=O
Compound: beta-D-Glcp-(1->6)-{beta-D-Glcp-(1->6)-[alpha-L-Rhap-(1->3)]-alpha-D-Glcp-(1->3)-alpha-L-Rhap2Ac-(1->3)-beta-D-GlcpNAc-(1->4)}-[alpha-L-Rhap-(1->3)]-alpha-D-Glcp-(1->3)-alpha-L-Rhap2Ac-(1->3)-beta-D-GlcpNAcO[CH2]2NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[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](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]7NC(C)=O)[C@@H]6OC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-[beta-D-Glcp-(1->6)]-alpha-D-Glcp-(1->3)-alpha-L-Rhap2Ac-(1->3)-GlcpNAc-(1->4)]-[beta-D-Glcp-(1->6)]-alpha-D-Glc-(1->3)-alpha-L-Rhap2Ac-(1->3)-beta-D-GlcpNAc-(1->4)]-[beta-D-Glcp-(1->6)]-alpha-D-Glcp-(1->3)-alpha-L-Rhap2Ac-(1->3)-beta-D-GlcpNacO[CH2]2NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[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](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]8[C@@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]%10NC(C)=O)[C@@H]9OC(C)=O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H]7NC(C)=O)[C@@H]6OC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: 1''-2' glycocyclic ADP-beta-D-ribose(2-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@@H]4COP(OP(OC[C@H]5O[C@H]([C@@H]([C@@H]5O)O)O[C@@H]3[C@@H]4O)(=O)[O-])(=O)[O-]
Compound: 1''-3' glycocyclic ADP-beta-D-ribose(2-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@@H]4COP(OP(OC[C@H]5O[C@H]([C@@H]([C@@H]5O)O)O[C@H]4[C@H]3O)(=O)[O-])(=O)[O-]
Compound: N-(4-chlorophenethyl)-N'-(4-chlorophenyl)urea
SMILES: ClC1=CC=C(CCNC(=O)NC2=CC=C(Cl)C=C2)C=C1
Compound: 4-(trifluoromethyl)nicotinic acid
SMILES: FC(F)(F)C1=C(C=NC=C1)C(O)=O
Compound: N1-(6-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)-4-nitrobenzamide
SMILES: O=C1N=C(NC2=C1C=C(C=C2)C)NC(=O)C3=CC=C([N+]([O-])=O)C=C3
Compound: N,N-Diethyldodecanamide
SMILES: O=C(N(CC)CC)CCCCCCCCCCC
Compound: N-(2-oxo-3-azepanyl)-4-(phenylsulfonyl)-2-thiophenesulfonamide
SMILES: S(=O)(=O)(NC1CCCCNC1=O)C=2SC=C(S(=O)(=O)C3=CC=CC=C3)C2
Compound: 3-(5-phenyl-1,3-oxazol-2-yl)-4-(trifluoromethyl)pyridine
SMILES: FC(F)(F)C1=C(C=2OC(C3=CC=CC=C3)=CN2)C=NC=C1
Compound: 8-iso Prostaglandin A2
SMILES: O=C1[C@H]([C@H](C=C1)/C=C/[C@@H](O)CCCCC)C/C=C\CCCC(O)=O
Compound: 3-[4-(3,5-dichloro-4-pyridinyl)piperazino]-1,1,1-trifluoro-2-propanol
SMILES: ClC1=C(N2CCN(CC2)CC(O)C(F)(F)F)C(Cl)=CN=C1
Compound: Dimethyl 4-hydroxyisophthalate
SMILES: OC1=C(C=C(C=C1)C(OC)=O)C(OC)=O
Compound: (S)-Bromoenol lactone
SMILES: Br\C=C/1\OC(=O)[C@@](CC1)(C=2C=3C(C=CC2)=CC=CC3)[H]
Compound: N1-prop-2-ynyl-2,5-di(2,2,2-trifluoroethoxy)benzene-1-sulfonamide
SMILES: S(=O)(=O)(NCC#C)C1=C(OCC(F)(F)F)C=CC(OCC(F)(F)F)=C1
Compound: 5-(tert-butyl)-N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3-furamide
SMILES: O1C(C(C)(C)C)=CC(C(=O)NC2CC=3C(C2)=CC=CC3)=C1C
Compound: 1a,1b-Dihomo prostaglandin E1
SMILES: OC1[C@@H](C(CCCCCCCCC(O)=O)C(=O)C1)/C=C/C(O)CCCCC
Compound: 4-(2-furyl)-2-oxo-6-(2-thienyl)-1,2-dihydro-3-pyridinecarbonitrile
SMILES: S1C(C=2NC(=O)C(=C(C2)C=3OC=CC3)C#N)=CC=C1
Compound: N-(1-benzylpiperidin-4-yl)-N'-(tert-butyl)thiourea
SMILES: S=C(NC1CCN(CC1)CC2=CC=CC=C2)NC(C)(C)C
Compound: 2-({2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl}thio)acetic acid
SMILES: S(CC(=O)NC1=NOC(=C1)C)CC(O)=O
Compound: LPE 22:3
SMILES: P(OCC(O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: 2-[(5-anilino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
SMILES: S(C=1N(C2=CC=CC=C2)C(NC3=CC=CC=C3)=NN1)CC(O)=O
Compound: N1-{3-[2-(2-pyridyl)ethyl]phenyl}-4-chlorobenzene-1-sulfonamide
SMILES: ClC1=CC=C(S(=O)(=O)NC=2C=C(CCC=3N=CC=CC3)C=CC2)C=C1
Compound: 3-{[(4-fluorophenyl)sulfonyl]amino}-5-phenylthiophene-2-carboxamide
SMILES: S(=O)(=O)(NC=1C=C(SC1C(=O)N)C2=CC=CC=C2)C3=CC=C(F)C=C3
Compound: 2-[2-(3,4-dichlorophenyl)acetyl]-N-propylhydrazine-1-carbothioamide
SMILES: ClC=1C=C(CC(=O)NNC(=S)NCCC)C=CC1Cl
Compound: 1-(2-pyridin-2-yldiazenyl)-2-naphthol
SMILES: OC1=C(/N=N/C=2N=CC=CC2)C=3C(C=C1)=CC=CC3
Compound: O1-(4-chlorobenzoyl)-4-nitrobenzene-1-carbohydroximamide
SMILES: ClC1=CC=C(C=C1)C(ON=C(N)C2=CC=C([N+]([O-])=O)C=C2)=O
Compound: 3'-O-Methylcytidine
SMILES: O1[C@@H]([C@@H](OC)[C@@H](O)[C@@H]1N2C=CC(=NC2=O)N)CO
Compound: 5-nitro-2-{[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}pyridine
SMILES: S(C=1N=C(NN1)C(F)(F)F)C2=NC=C([N+]([O-])=O)C=C2
Compound: 2-Benzyl-5-[(3S)-1-isopropyl-3-pyrrolidinyl]-1,3,4-oxadiazole
SMILES: O1C(=NN=C1CC2=CC=CC=C2)[C@@]3(CN(CC3)C(C)C)[H]
Compound: N1-(1,3-diphenyl-1H-pyrazol-5-yl)-2-chlorobenzamide
SMILES: ClC=1C(C(=O)NC=2N(N=C(C2)C3=CC=CC=C3)C4=CC=CC=C4)=CC=CC1
Compound: N4-(4-chloro-2,5-dimethoxyphenyl)morpholine-4-carbothioamide
SMILES: ClC1=C(OC)C=C(NC(=S)N2CCOCC2)C(OC)=C1
Compound: 8-iso-15-keto Prostaglandin F2beta
SMILES: O[C@H]1[C@H]([C@H]([C@H](O)C1)/C=C/C(=O)CCCCC)C/C=C\CCCC(O)=O
Compound: methyl 6-[(4-chlorophenyl)thio]-5-nitronicotinate
SMILES: ClC1=CC=C(SC=2N=CC(=CC2[N+]([O-])=O)C(OC)=O)C=C1
Compound: 3,4,5-trihydroxy-6-methyloxan-2-yl 2-(methylamino)benzoate
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C=2C(NC)=CC=CC2)C
Compound: 4-(1H-pyrazol-1-yl)-N,N-bis(2-pyridinylmethyl)benzenesulfonamide
SMILES: S(=O)(=O)(N(CC=1N=CC=CC1)CC=2N=CC=CC2)C3=CC=C(N4N=CC=C4)C=C3
Compound: Dibenzoyl Thiamine
SMILES: S(/C(=C(\N(CC=1C(=NC(=NC1)C)N)C=O)/C)/CCOC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
Compound: 2-furyl[4-(1H-indol-4-yl)piperazino]methanone
SMILES: O=C(N1CCN(CC1)C=2C3=C(NC=C3)C=CC2)C=4OC=CC4
Compound: N-gamma-Acetyl-N-2-Formyl-5-Methoxykynurenamine
SMILES: O(C1=CC(C(=O)CCNC(=O)C)=C(NC=O)C=C1)C
Compound: 2-[(3S)-1-Benzyl-3-pyrrolidinyl]-1,3-benzothiazole
SMILES: S1C(=NC=2C1=CC=CC2)[C@]3(CCN(C3)CC4=CC=CC=C4)[H]
Compound: 2-[2-oxo-2-(pyridin-3-ylamino)ethoxy]acetic acid
SMILES: O(CC(=O)NC=1C=CC=NC1)CC(O)=O
Compound: 3-(allylsulfanyl)-4-[4-(benzyloxy)phenyl]-5-methyl-4H-1,2,4-triazole
SMILES: S(C=1N(C2=CC=C(OCC3=CC=CC=C3)C=C2)C(=NN1)C)CC=C
Compound: ethyl 4-amino-2-[(3-nitro-2-pyridyl)thio]pyrimidine-5-carboxylate
SMILES: S(C=1N=CC=CC1[N+]([O-])=O)C=2N=C(N)C(=CN2)C(OCC)=O
Compound: 2,6-dimethyl-4-(3-thienyl)pyridine-3,5-dicarboxylic acid
SMILES: S1C=C(C2=C(C(=NC(=C2C(O)=O)C)C)C(O)=O)C=C1
Compound: U-47700-d6
SMILES: ClC=1C=C(C(=O)N(C2C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])CCCC2)C)C=CC1Cl
Compound: mesityl(piperidin-4-yl)methanone hydrochloride
SMILES: Cl.O=C(C1CCNCC1)C2=C(C=C(C=C2C)C)C
Compound: N1-(2-cyanoethyl)-3-amino-4-chlorobenzene-1-sulfonamide
SMILES: ClC1=C(N)C=C(S(=O)(=O)NCCC#N)C=C1
Compound: Ohmefentanyl
SMILES: OC(CN1CC(C(N(C2=CC=CC=C2)C(=O)CC)CC1)C)C3=CC=CC=C3
Compound: N1-(1H-indol-4-yl)cyclohexane-1-carboxamide
SMILES: O=C(NC=1C2=C(NC=C2)C=CC1)C3CCCCC3
Compound: 6,7,8-trimethoxy-3-phenyl-2-thioxo-1,2,3,4-tetrahydroquinazolin-4-one
SMILES: S=C1N(C(=O)C=2C(N1)=C(OC)C(OC)=C(OC)C2)C3=CC=CC=C3
Compound: 4-(3-methyl-1-phenyl-1H-pyrazolo[3,4-b]quinolin-4-yl)morpholine
SMILES: O1CCN(C2=C3C(N(N=C3C)C4=CC=CC=C4)=NC=5C2=CC=CC5)CC1
Compound: N1-[3,5-di(trifluoromethyl)phenyl]-2-cyclopentyl-2-phenylacetamide
SMILES: FC(F)(F)C1=CC(NC(=O)C(C2CCCC2)C3=CC=CC=C3)=CC(=C1)C(F)(F)F
Compound: 5-amino-1-[3-fluoro-4-(morpholin-4-yl)phenyl]imidazole-4-carbonitrile
SMILES: NC1=C(N=CN1C1=CC=C(N2CCOCC2)C(F)=C1)C#N
Compound: 2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide
SMILES: COC1=CC=C(C=C1OC)C1=NC2=C(N=CN2C2=CC=C(N3CCN(C)CC3)C(=C2)[N+]([O-])=O)C(=N1)C(N)=O
Compound: NNC 55-0396 dihydrochloride
SMILES: Cl.Cl.CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2
Compound: beta-D-Glcp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-L-Rhap-(1->3)]-alpha-D-Glcp-(1->3)-alpha-L-Rhap2AcO[CH2]2NH2
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OCCN)[C@@H]3OC(C)=O)O[C@H](CO[C@@H]3O[C@H](CO)[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]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: alpha-L-Rhap-(1->-3)-[alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->4)]-[beta-D-Glcp-(1->6)]-alpha-D-GlcpO[CH2]2NH2
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](OCCN)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O
Compound: N-hydroxyguanidinium
SMILES: NC(=[NH2+])NO
Compound: (2E)-2-aminobut-2-enoic acid zwitterion
SMILES: C(/C(=C(/[H])\C)/[NH3+])(=O)[O-]
Compound: N-formyl-L-methionyl-L-leucyl-L-phenylalaninate
SMILES: [H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O
Compound: 19-hydroxy-17-oxoandrost-5-en-3-yl sulfuric acid
SMILES: C[C@@]12CC[C@]3([C@](CC=C4CC(CC[C@@]43CO)OS(O)(=O)=O)([H])[C@@]2(CCC1=O)[H])[H]
Compound: 4-chloro-L-phenylalanylglycine
SMILES: N[C@@H](CC1=CC=C(Cl)C=C1)C(=O)NCC(O)=O
Compound: L-seryl-L-homophenylalanine
SMILES: N[C@@H](CO)C(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)O
Compound: L-seryl-O-methyl-L-tyrosine
SMILES: N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)O
Compound: lactenocin(1+)
SMILES: O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C)O)[NH+](C)C)O)O[C@H]2[C@H](C[C@H](C(C=CC(=C[C@@H]([C@H](OC(C[C@H]([C@@H]2C)O)=O)CC)CO[C@@H]3O[C@@H]([C@H]([C@H]([C@H]3OC)O)O)C)C)=O)C)CC=O
Compound: Gly-Lys(1+)
SMILES: [NH3+]CCCC[C@H](NC(=O)C[NH3+])C([O-])=O
Compound: Abu-Phe4Cl-OH
SMILES: ClC1=CC=C(C[C@H](NC(=O)[C@@H](N)CC)C(=O)O)C=C1
Compound: bis(silyloxysilyloxy)silane
SMILES: [SiH2](O[SiH2]O[SiH3])O[SiH2]O[SiH3]
Compound: cortalcerone
SMILES: O1CC=CC(C1(O)C(O)O)=O
Compound: 32-hydroxyeburicol
SMILES: C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])CO)C)C
Compound: 32-ketoeburicol
SMILES: C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C=O)C)C
Compound: 4,4,24-trimethyl-5alpha-cholesta-8,14,24(28)-triene-3beta-ol
SMILES: C1[C@@]2(C=3CC[C@]4(C(C3CC[C@]2(C([C@H](C1)O)(C)C)[H])=CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C
Compound: 5beta-bufol
SMILES: [H][C@@]1(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)[C@H](C)CCCC(C)(O)CO
Compound: bufol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO
Compound: 25-hydroxyvitamin D3 sulfate(1-)
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)OS(=O)(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C
Compound: NNC 55-0396 (free base)
SMILES: CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2
Compound: ulixacaltamide
SMILES: CC(C)(C)NC(=O)CN1CCC(CNC(=O)C2=CC(Cl)=CC(F)=C2)CC1
Compound: apinocaltamide
SMILES: FC(F)(F)C1(CC1)C1=CC=C(CC(=O)NC2=NN(CC3=CC=C(C=N3)C#N)C=C2)C=C1
Compound: (3R)-3-[(carboxylmethyl)amino]decanoate(1-)
SMILES: C([C@H](CC([O-])=O)[NH2+]CC(=O)[O-])CCCCCC
Compound: N-acetyl-S-benzyl-L-cysteine(1-)
SMILES: CC(=O)N[C@@H](CSCC1=CC=CC=C1)C([O-])=O
Compound: (R)-N-acetyl-S-benzyl-L-cysteine sulfoxide(1-)
SMILES: C(C=1C=CC=CC1)[S@+](C[C@@H](C([O-])=O)NC(=O)C)[O-]
Compound: N-acetyl-S-hydroxy-L-cysteine(1-)
SMILES: CC(=O)N[C@@H](CSO)C([O-])=O
Compound: erinacol
SMILES: C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(CCC(=C[C@@H]2O)C)[H])C
Compound: cyathadiol
SMILES: [H][C@]12CCC(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21
Compound: N-acetyl-S-methyl-L-cysteine(1-)
SMILES: CSC[C@H](NC(C)=O)C([O-])=O
Compound: (R)-N-acetyl-S-methyl-L-cysteine sulfoxide(1-)
SMILES: C[S@+](C[C@@H](C([O-])=O)NC(=O)C)[O-]
Compound: cyathatriol
SMILES: [H][C@]12C[C@@H](O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp6N3-(1->4)-beta-D-Glcp
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](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](CN=[N+]=[N-])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]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (9S,10S,11S,12Z)-9,10-epoxy-11-hydroxy-12-octadecenoate(1-)
SMILES: O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@H](/C=C\CCCCC)O
Compound: (9S,10S,11R,12Z)-9,10-epoxy-11-hydroxy-12-octadecenoate(1-)
SMILES: O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@@H](/C=C\CCCCC)O
Compound: (9Z)-11-hydroxy-12,13-epoxyoctadecenoate(1-)
SMILES: C(CCCCCCC/C=C\C(C1C(CCCCC)O1)O)(=O)[O-]
Compound: 11-O-acetylcyathatriol
SMILES: [H][C@]12C[C@@H](OC(C)=O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21
Compound: 11-O-acetylcyathin A3
SMILES: C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=CC2=O)CO)OC(C)=O)[H])C
Compound: erinacine Q2
SMILES: C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=C[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)OC(C)=O)[H])C
Compound: erinacine Q
SMILES: C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=C[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)CO)OC(C)=O)[H])C
Compound: N-acetyl-S-hydroxy-L-cysteine
SMILES: CC(=O)N[C@@H](CSO)C(O)=O
Compound: N-acetyl-S-methyl-L-cysteine
SMILES: CSC[C@H](NC(C)=O)C(O)=O
Compound: N-acetyl-S-benzyl-L-cysteine
SMILES: CC(=O)N[C@@H](CSCC1=CC=CC=C1)C(O)=O
Compound: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp6N3-(1->4)-beta-D-GlcpO[CH2]5NH2
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](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](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OCCCCCN)O[C@@H]5CO)O[C@@H]4CN=[N+]=[N-])[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: ectocarpin A(1-)
SMILES: [C@H]12[C@H](C[C@H]([C@@H]1/C=C\CCCCCCCC([O-])=O)/C=C/C)O2
Compound: ectocarpin B(1-)
SMILES: [C@H]12[C@H](C[C@H]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)/C=C/C)O2
Compound: ectocarpin C(1-)
SMILES: [C@H]12[C@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O2
Compound: ectocarpin D(1-)
SMILES: [C@@H]1([C@@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O)O
Compound: plasmodiophorol A(1-)
SMILES: C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@H](C[C@]1([C@H](CC)O)[H])O2
Compound: plasmodiophorol B(1-)
SMILES: C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@@H](C[C@]1([C@H](CC)O2)[H])O
Compound: plasmodiophorol C(1-)
SMILES: C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@H]([C@@H](C[C@]1([C@H](CC)O)[H])O)O
Compound: (5Z,8Z,11Z,13E,15S,17Z)-15-hydroperoxy-5,8,11,13,17-eicosapentaenoate(1-)
SMILES: C(=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)\CCCC([O-])=O
Compound: 14-keto-15-hydroxy-(5Z,8Z,11Z,17Z)-icosatetraenoate(1-)
SMILES: C(/C=C\C/C=C\C/C=C\CCCC([O-])=O)C(C(C/C=C\CC)O)=O
Compound: queuosine 5'-phosphate(2-)
SMILES: C1(=O)NC(=NC2=C1C(=CN2[C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)CN[C@H]4C=C[C@@H]([C@@H]4O)O)N
Compound: N-acetyl-S-phenyl-L-cysteine(1-)
SMILES: CC(=O)N[C@@H](CSC1=CC=CC=C1)C([O-])=O
Compound: 4-Hydroxyprolylthreonine
SMILES: N1[C@@H](C[C@@H](O)C1)C(=O)C[C@H]([C@H](N)C(=O)O)O
Compound: [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydro-2-furanyl]methyl dihydrogen diphosphate
SMILES: O(P(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O)(=O)OP(=O)(O)O)C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C4=NC=NC(=C4N=C3)N
Compound: (12S,13R)-epoxy-(10R)-hydroxy-(8E)-octadecenoate(1-)
SMILES: C(CCCCCC/C=C/[C@@H](C[C@H]1[C@@H](CCCCC)O1)O)([O-])=O
Compound: Uridine 5'-diphosphogalactose*
SMILES: P(OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)(OP(OC[C@H]2OC(N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)(O)=O)(O)=O
Compound: Homolysine*
SMILES: OC(=O)[C@@H](N)CCCCCN
Compound: S-(5'-Adenosyl)-L-methionine (SAM)
SMILES: [S+](CC1OC(N2C3=NC=NC(N)=C3N=C2)C(O)C1O)(CCC(N)C(O)=O)C
Compound: 11(Z),14(Z)-Eicosadienoic acid
SMILES: OC(=O)CCCCCCCCC/C=C/C\C=C\CCCCC
Compound: 6-methylpiperidine-2-carboxylic acid*
SMILES: OC(=O)C1NC(CCC1)C
Compound: Guanosine 5'-diphospho-D-mannose
SMILES: P(OCC1OC(N2C=3N=C(NC(=O)C3N=C2)N)C(O)C1O)(OP(OC4OC(C(O)C(O)C4O)CO)(O)=O)(O)=O
Compound: 3-Methylenenorleucine
SMILES: OC(=O)[C@@H](N)C(CCC)=C
Compound: C18_Sphingosine*
SMILES: OC(C(N)CO)\C=C\CCCCCCCCCCCCC
Compound: 6-Deoxy-D-arabino-hexos-2-ulose
SMILES: O[C@H]([C@H](O)C)[C@H](O)C(=O)C=O
Compound: 2-Amino-3-butenoic acid
SMILES: OC(=O)C(N)C=C
Compound: Glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)CO)(O)=O
Compound: Eglumetad
SMILES: OC(=O)[C@@H]1[C@@]2([C@]1(CC[C@@]2(N)C(O)=O)[H])[H]
Compound: (S)-4-amino-4,5-dihydro-2-thiophenecarboxylic acid
SMILES: S1C[C@@H](N)C=C1C(O)=O
Compound: 2-{[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethyl hydrogen sulfate
SMILES: S(OCCNC(=O)CC[C@H]([C@@]1([C@@]2([C@](C3[C@@]([C@@]4([C@](CC3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])(CC1)[H])C)[H])C)(O)(=O)=O
Compound: afegostat
SMILES: O[C@@H]1[C@H](CNC[C@H]1O)CO
Compound: 2-Methyl-4-quinolinol
SMILES: O=C1C=2C(NC(=C1)C)=CC=CC2
Compound: 3-Sulfamoylalanine
SMILES: S(=O)(=O)(N)CC(N)C(O)=O
Compound: Threonyl-4-hydroxyproline
SMILES: OC1C[C@H](N(C1)C(=O)[C@@H](N)[C@H](O)C)C(O)=O
Compound: N-(2-Pyrrolidinylcarbonyl)glutamine
SMILES: O=C(N[C@@H](CCC(=O)N)C(O)=O)C1NCCC1
Compound: 1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one
SMILES: O1[C@@H](N2CC=CCNC2=O)[C@H](O)[C@H](O)[C@H]1CO
Compound: 1-(2-Deoxy-alpha-D-erythro-pentofuranosyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid
SMILES: O1[C@H](N2C=C(C(=O)NC2=O)C(O)=O)C[C@H](O)[C@H]1CO
Compound: n-Octyl-beta-D-thioglucopyranoside
SMILES: S([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CCCCCCCC
Compound: (3Z,6Z,9Z,12Z,21R)-27-Amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaheptacosa-3,6,9,12-tetraen-21-yl (5Z,8Z,11Z)-5,8,11-icosatrienoate
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: (2R)-1-[(Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate
SMILES: P(OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: beta-Aspartylaspartic acid
SMILES: O=C(N[C@@H](CC(O)=O)C(O)=O)C[C@H](N)C(O)=O
Compound: (15R,21S)-18,21,24,24-Tetrahydroxy-3-methyl-18,24-dioxido-12-oxo-13,17,19,23-tetraoxa-18lambda~5~,24lambda~5~-diphosphatetracosan-15-yl 20-methylhenicosanoate
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(CC)C)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: satavaptan
SMILES: CCOC1=CC=C2N(C(=O)[C@@]3(CC[C@@H](CC3)OCCN3CCOCC3)C2=C1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C
Compound: 8(R)-HPOME(1-)
SMILES: O(O)[C@H](CCCCCCC([O-])=O)/C=C\CCCCCCCC
Compound: 10(R)-HPOME(1-)
SMILES: [O-]C(CCCCCC\C=C\[C@@H](CCCCCCCC)OO)=O
Compound: 10R-HPOTrE(1-)
SMILES: C(CCCCCC/C=C/[C@@H](C/C=C\C/C=C\CC)OO)(=O)[O-]
Compound: 8R-HPOTrE(1-)
SMILES: C(CCCCCC[C@H](/C=C\C/C=C\C/C=C\CC)OO)(=O)[O-]
Compound: 12(13)-epoxy-(10R)-hydroxy-(8E,15Z)-octadecadienoate(1-)
SMILES: C(CCCCCC/C=C/[C@@H](CC1C(C/C=C\CC)O1)O)(=O)[O-]
Compound: 10(11)-epoxy-12-hydroxy-(14Z)-icosenoate(1-)
SMILES: C(CCCCC1C(O1)C(C/C=C\CCCCC)O)CCCC([O-])=O
Compound: 14(15)-epoxy-12-hydroxy-(10E)-icosenoate(1-)
SMILES: C(CCCC\C=C\C(CC1C(CCCCC)O1)O)CCCC([O-])=O
Compound: 10(11)-epoxy-12-hydroxy-(14Z,17Z)-icosadienoate(1-)
SMILES: C(CCC([O-])=O)CCCCCC1C(C(C/C=C\C/C=C\CC)O)O1
Compound: 14(15)-epoxy-12-hydroxy-(10E,17Z)-icosadienoate(1-)
SMILES: C(CCC([O-])=O)CCCCC/C=C/C(CC1C(C/C=C\CC)O1)O
Compound: 12R(13R)-epoxy-11S-hydroxy-9(Z)-octadecenoate(1-)
SMILES: CCCCC[C@@H]1[C@H](O1)[C@H](/C=C\CCCCCCCC(=O)[O-])O
Compound: 12S(13S)-epoxy-11R-hydroxy-(9Z)-octadecenoate(1-)
SMILES: CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\CCCCCCCC(=O)[O-])O
Compound: 12-HPEDE(1-)
SMILES: C(CCCC\C=C\C(C/C=C\CCCCC)OO)CCCC([O-])=O
Compound: 12-HPETrE(1-)
SMILES: C(CCCC\C=C\C(C/C=C\C/C=C\CC)OO)CCCC([O-])=O
Compound: (-)-vernolate
SMILES: CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC([O-])=O
Compound: 12R(13S)-epoxy-10R-hydroperoxy-(8E)-octadecenoate(1-)
SMILES: C(=C/CCCCCCC(=O)[O-])\[C@@H](C[C@@H]1[C@H](CCCCC)O1)OO
Compound: 7,8-DiHODE(1-)
SMILES: O=C([O-])CCCCCC(C(/C=C\C/C=C\CCCCC)O)O
Compound: (R,R,S)-lobaplatin
SMILES: [H][N]1([H])C[C@@H]2CC[C@H]2C[N]([H])([H])[Pt]11O[C@@H](C)C(=O)O1
Compound: (S,S,S)-lobaplatin
SMILES: [H][N]1([H])C[C@H]2CC[C@@H]2C[N]([H])([H])[Pt]11O[C@@H](C)C(=O)O1
Compound: 2-amino-3-cyano-7-(dimethylamino)-4-(2-methoxyphenyl)-4H-chromene
SMILES: COC1=CC=CC=C1C1C2=CC=C(C=C2OC(N)=C1C#N)N(C)C
Compound: (S)-mevalonolactone
SMILES: C[C@]1(O)CCOC(=O)C1
Compound: 10(S)-HOME(1-)
SMILES: O[C@@H](CCCCCCCCC([O-])=O)C/C=C\CCCCC
Compound: 10-KOME(1-)
SMILES: O=C(CCCCCCCCC([O-])=O)C/C=C\CCCCC
Compound: 10-keto-(11E)-octadecenoate(1-)
SMILES: O=C(CCCCCCCCC([O-])=O)/C=C/CCCCCC
Compound: 10-KOMA(1-)
SMILES: O=C(CCCCCCCCC([O-])=O)CCCCCCCC
Compound: (10E)-octadecenoate
SMILES: CCCCCCC\C=C\CCCCCCCCC([O-])=O
Compound: 10-HOME(11E)(1-)
SMILES: OC(CCCCCCCCC([O-])=O)/C=C/CCCCCC
Compound: (9E,11E)-octadecadienoate
SMILES: CCCCCC\C=C\C=C\CCCCCCCC([O-])=O
Compound: 16-HODE(1-)
SMILES: C(=C\C/C=C\CCC(CC)O)\CCCCCCCC(=O)[O-]
Compound: 4'-phosphopantetheinyl-CoA disulfide(6-)
SMILES: C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSSCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
Compound: 63442
SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3CN4C=NC5=C4C(=O)N(C(=O)N5C)C
Compound: 10-hydroxypalmitate
SMILES: CCCCCCC(O)CCCCCCCCC([O-])=O
Compound: 10(S)-hydroxy-(12Z,15Z)-octadecadienoate(1-)
SMILES: C(CC[C@@H](C/C=C\C/C=C\CC)O)CCCCCC(=O)[O-]
Compound: 10(S)-hydroxy-(6Z,12Z)-octadecadienoate(1-)
SMILES: [O-]C(CCCC/C=C\CC[C@@H](C/C=C\CCCCC)O)=O
Compound: 10(S)-hydroxy-(6Z,12Z,15Z)-octadecatrienoate(1-)
SMILES: [O-]C(CCCC/C=C\CC[C@@H](C/C=C\C/C=C\CC)O)=O
Compound: (5Z,8Z)-octadecadienoate
SMILES: CCCCCCCCC\C=C/C\C=C/CCCC([O-])=O
Compound: (5S)-HPODE(1-)
SMILES: [O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCC)OO)=O
Compound: 5-oxo-ODE(1-)
SMILES: [O-]C(CCCC(/C=C/C=C\CCCCCCCCC)=O)=O
Compound: 10-hydroxypalmitic acid
SMILES: CCCCCCC(O)CCCCCCCCC(O)=O
Compound: (10E)-octadecenoic acid
SMILES: CCCCCCC\C=C\CCCCCCCCC(O)=O
Compound: (7Z)-tricosene
SMILES: CCCCCCCCCCCCCCC\C=C/CCCCCC
Compound: (5S)-HODE(1-)
SMILES: [O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCC)O)=O
Compound: (5S,18)-diHODE(1-)
SMILES: [O-]C(CCC[C@@H](/C=C/C=C\CCCCCCCCCO)O)=O
Compound: 5-oxo-18-HODE(1-)
SMILES: [O-]C(CCCC(/C=C/C=C\CCCCCCCCCO)=O)=O
Compound: 1-ethyl-3-(2-methylbutyl)piperidine
SMILES: CCC(C)CC1CCCN(CC)C1
Compound: (2'S,3S)-stenusine
SMILES: CC[C@H](C)C[C@@H]1CCCN(CC)C1
Compound: (2'R,3R)-stenusine
SMILES: CC[C@@H](C)C[C@H]1CCCN(CC)C1
Compound: (2'S,3R)-stenusine
SMILES: CC[C@H](C)C[C@H]1CCCN(CC)C1
Compound: (2'R,3S)-stenusine
SMILES: CC[C@@H](C)C[C@@H]1CCCN(CC)C1
Compound: L-Lysine zwitterion
SMILES: [NH3+]CCCC[C@@H](C([O-])=O)N
Compound: AcGly-Ser(O-L-alpha-D-Hep)-Gly-Leu
SMILES: [H][C@@]1(O[C@H](OC[C@H](NC(=O)CNC(C)=O)C(=O)NCC(=O)N[C@@H](OC(C)C)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
Compound: Gly-Ser-Gly-Leu
SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CN)C(O)=O
Compound: 4-carboxyanilinium
SMILES: [NH3+]C1=CC=C(C=C1)C(O)=O
Compound: 4-ammoniobenzoate
SMILES: [NH3+]C1=CC=C(C=C1)C([O-])=O
Compound: AcGly-Ser(O-D-alpha-D-Hep)-Gly-Leu
SMILES: [H][C@@]1(O[C@H](OC[C@H](NC(=O)CNC(C)=O)C(=O)NCC(=O)N[C@@H](OC(C)C)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
Compound: 3alpha,17alpha-dihydroxy-5alpha-pregnan-20-one
SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C
Compound: 4-hydroxy-all-trans-13,14-dihydroretinoate
SMILES: CC(CC([O-])=O)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C
Compound: 4-hydroxy-all-trans-13,14-dihydroretinoic acid
SMILES: CC(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C
Compound: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid
SMILES: [H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O
Compound: (5Z,8Z)-octadecadienoic acid
SMILES: CCCCCCCCC\C=C/C\C=C/CCCC(O)=O
Compound: (9Z)-tricosene
SMILES: C(CCCCCCC)CCCCC/C=C\CCCCCCCC
Compound: flavocillin
SMILES: [H][C@]12SC(C)(C)C(N1C(=O)[C@H]2NC(=O)C1=CC(=CC=C1)C1=CC(=O)C2=CC=CC=C2O1)C(O)=O
Compound: pentaphenylphosphorane
SMILES: C1=CC=C(C=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
Compound: ADP-1-deoxy-O-didehydro-ribofuranosylium(1-)
SMILES: [O+]1=C[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: loroxanthin
SMILES: O[C@H]1CC([C@H](C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(C[C@@H](O)CC2C)(C)C)/CO)/C)(C)C
Compound: holothin
SMILES: S1C=C2NC(C(N)=C2S1)=O
Compound: pseudomonic acid C--holothin
SMILES: [C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCCC(NC=2C(NC=3C2SSC3)=O)=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O
Compound: serinol(1+)
SMILES: C(CO)(CO)[NH3+]
Compound: N-acetyl-beta-D-muramoyl-L-alanyl-D-isoglutamine(1-)
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O)NC(=O)C)O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)C
Compound: 6-O-phospho-N-acetylmuramoyl-L-alanyl-D-isoglutamine(3-)
SMILES: O[C@H]1[C@@H]([C@H](C(O[C@@H]1COP(=O)([O-])[O-])O)NC(=O)C)O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)C
Compound: (S)-4-aminopentanoic acid zwitterion
SMILES: [O-]C(=O)CC[C@H](C)[NH3+]
Compound: 3-guanidinopropane sulfonic acid zwitterion
SMILES: C(CNC(N)=[NH2+])CS(=O)(=O)[O-]
Compound: 3-aminopropanesulfonic acid zwitterion
SMILES: [NH3+]CCCS([O-])(=O)=O
Compound: 15-deoxy-Delta(12,14)-prostaglandin J2-S-glutathione conjugate(2-)
SMILES: C1(CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C=C/CCCCC)=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-]
Compound: oripavine(1+)
SMILES: COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CC[NH+]3C)[C@H]1O5
Compound: 4-p-coumaroylquinic acid
SMILES: [H]C(=CC(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O)C1=CC=C(O)C=C1
Compound: 2-amino-5-oxohexanoic acid
SMILES: CC(=O)CCC(N)C(O)=O
Compound: (S)-3-O-demethylscoulerine
SMILES: N12[C@](C3=C(CC1)C=C(C(=C3)O)O)(CC4=C(C2)C(=C(C=C4)OC)O)[H]
Compound: vaillantine
SMILES: C12=C(CC(C3=C(C=C(C(=C3)O)O)CCN(C1)C)=O)C=CC(=C2OC)OC
Compound: (S)-6-O-demethylreticuline(1+)
SMILES: [NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)O)CC3=CC=C(C(=C3)O)OC)C
Compound: 2'-deoxyxanthosine
SMILES: N1C(NC2=C(C1=O)N=CN2[C@@H]3O[C@@H]([C@H](C3)O)CO)=O
Compound: (11R)-carlactonoate
SMILES: C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C([O-])=O)C)(C)C
Compound: broclozone
SMILES: CC1(C)CON(CC2=CC=C(Cl)C=C2Br)C1=O
Compound: (11R)-methyl carlactonoate
SMILES: C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C(OC)=O)C)(C)C
Compound: argipressin(2+)
SMILES: NC(CNC([C@H](CCCNC(N)=[NH2+])NC([C@H]1N(CCC1)C([C@H]2NC([C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC([C@H](CC3=CC=CC=C3)NC([C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CSSC2)[NH3+])=O)=O)=O)=O)=O)=O)=O
Compound: (11R)-carlactone
SMILES: C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C)C)(C)C
Compound: (E,E)-2,4-hexadienyl acetate
SMILES: C\C=C\C=C\COC(C)=O
Compound: (11R)-19-hydroxycarlactone
SMILES: C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/CO)C)(C)C
Compound: (11R)-19-oxocarlactone
SMILES: C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C=O)C)(C)C
Compound: (11R)-hydroxymethyl carlactonoate
SMILES: C1(CCCC(=C1/C=C/C(=C\O[C@H]2C=C(C(O2)=O)C)/C(OCO)=O)C)(C)C
Compound: neomorphine(1+)
SMILES: [C@@]123C=4C5=C(C=CC4C[C@H](C1=CC[C@@H]([C@@H]2O5)O)[NH+](C)CC3)O
Compound: (S)-cis-N-methyltetrahydropalmatine
SMILES: [C@@]12(C=3C(=CC(OC)=C(C3)OC)CC[N@+]1(CC=4C(=C(OC)C=CC4C2)OC)C)[H]
Compound: heliamine(1+)
SMILES: COC1=C(OC)C=C2C[NH2+]CCC2=C1
Compound: N-methylheliamine(1+)
SMILES: C1C=2C(=CC(OC)=C(C2)OC)CC[NH+]1C
Compound: norreticuline(1+)
SMILES: C1=C(C(=CC2=C1C([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O
Compound: reticuline(1+)
SMILES: C1=C(C(=CC2=C1C([NH+](CC2)C)CC3=CC=C(C(=C3)O)OC)OC)O
Compound: 3,5-dihydroxy-3-methylpentanoic acid
SMILES: CC(O)(CCO)CC(O)=O
Compound: 2-amino-4,6-dinitrotoluene
SMILES: Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: 3,5-dihydroxy-3-methylpentanoate
SMILES: CC(O)(CCO)CC([O-])=O
Compound: (S)-cis-N-methyltetrahydrothalifendine
SMILES: [N@@+]12(CCC3=C([C@@]2(CC4=C(C1)C(=C(C=C4)O)OC)[H])C=C5C(=C3)OCO5)C
Compound: 7-hydroxy-8-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0(4,9).0(16,20)]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
SMILES: N1(CCC2=C(C(CC3=C(C1)C(=C(C=C3)O)OC)=O)C=C4C(=C2)OCO4)C
Compound: muramine
SMILES: COC1=C(OC)C=C2C(CCN(C)CC3=C(CC2=O)C=CC(OC)=C3OC)=C1
Compound: 3-carboxy-4-methyl-5-propyl-2-furanpropionate(2-)
SMILES: C=1(OC(=C(C1C)C(=O)[O-])CCC([O-])=O)CCC
Compound: indolauxipyr
SMILES: NC1=C(F)C(=NC(C(O)=O)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1
Compound: indolauxipyr-cyanomethyl
SMILES: NC1=C(F)C(=NC(C(=O)OCC#N)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1
Compound: L-sepiapterin
SMILES: C12=C(N=C(C([C@H](C)O)=O)CN1)C(NC(=N2)N)=O
Compound: (S)-1-hydroxy-cis-N-methylcanadine
SMILES: C1=C2CC[N@+]3(CC4=C(C[C@]3(C2=C(C=5OCOC15)O)[H])C=CC(=C4OC)OC)C
Compound: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
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](CO)OC(O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=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: N-sulfo-L-cysteine
SMILES: S(O)(=O)(=O)N[C@@H](CS)C(O)=O
Compound: 6-O-demethylthebaine zwitterion
SMILES: C=1([O-])[C@@H]2OC=3C=4[C@@]25CC[NH+]([C@@H](C5=CC1)CC4C=CC3OC)C
Compound: 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILES: CNCC(O)C1=CC(O)=C(O)C=C1
Compound: N2-(2-(Dimethylamino)ethyl)-N4-dodecyl-6-methylpyrimidine-2,4-diamine
SMILES: N(CCCCCCCCCCCC)C1=NC(NCCN(C)C)=NC(=C1)C
Compound: Dyngo-4a
SMILES: OC=1C(=CC=2C(C1)=CC=CC2)C(=O)N/N=C/C=3C(O)=CC(O)=C(O)C3
Compound: trimethyl(phenylimino)phosphorane
SMILES: P(=NC1=CC=CC=C1)(C)(C)C
Compound: 1-O-Benzoylhexopyranose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=CC=CC=C2)CO
Compound: 3-(Sulfodisulfanyl)-L-alanine
SMILES: S(SS(O)(=O)=O)C[C@H](N)C(O)=O
Compound: MAITHREYEE_S_C1
SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)OC5=C(C(=O)NC(=O)N5)F.[Na+].[Li+]
Compound: ervincine
SMILES: C1[C@@]2(N3C\C(\[C@]1([C@H]([C@@]45C[C@@]3(O[C@@]24N(C6=C5C=CC=C6)C)[H])C(OC)=O)[H])=C\C)[H]
Compound: perivine(1+)
SMILES: [H]\C(C)=C1/C[NH2+][C@@]2([H])CC3=C(NC4=CC=CC=C34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC
Compound: Stryphnusin
SMILES: C1=CC(=CC(Br)=C1O)CC[NH3+]
Compound: Geobarrettin A
SMILES: C1=C(C=C2C(=C1)[C@@](C(N2)=O)(/C=C/3\NC([C@@H](NC3=O)CCCNC(N)=N)=O)O)Br
Compound: PG(O-18:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3,5-dihydroxy-7-(2-hydroxyethoxy)-4H-chromen-4-one
SMILES: O1C(C2=CC(OCCO)=C(OCCO)C=C2)=C(O)C(=O)C=3C1=CC(OCCO)=CC3O
Compound: PE-NMe(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCC)(OCCNC)(O)=O
Compound: PA(12:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCC)(O)(O)=O