MonarchInit/C3PO huggingface dataset:
Compound: Iriomoteolide 1a
SMILES: C1(C[C@]2(O[C@@](C1)([C@@](C=CC[C@@H]([C@@H](C[C@@H]([C@H](C)O)C)OC(C=C([C@H]([C@H](C=CC2)O)C)C)=O)C)(O)C)O)[H])=C
Compound: Erioglaucine A
SMILES: S([O-])(=O)(=O)C=1C(\C(\C2=C(C(=C(N(C(C3=C(C(S([O-])(=O)=O)=C(C(=C3[H])[H])[H])[H])([H])[H])C(C([H])([H])[H])([H])[H])C(=C2[H])[H])[H])[H])=C\4/C(=C(\C(=[N+](\C(C5=C(C(S([O-])(=O)=O)=C(C(=C5[H])[H])[H])[H])([H])[H])/C(C([H])([H])[H])([H])[H])\C(=C4[H])[H])[H])[H])=C(C(=C(C1[H])[H])[H])[H].[N+]([H])([H])([H])[H].[N+]([H])([H])([H])[H]
Compound: 2-Acetoxyamino-1-methyl-6-phenylimidazo[4,5-b]pyridine
SMILES: C1(=CN=C2C(=C1)N(C(=N2)NOC(C)=O)C)C3=CC=CC=C3
Compound: Gloriosine
SMILES: C1C[C@@H](C2=CC(C(=CC=C2C=3C1=CC(=C(C3OC)OC)OC)OC)=O)NC=O
Compound: 2-N,6-N-Bis(2,3-dihydroxybenzoyl)-L-lysine amide
SMILES: C1(=CC=CC(=C1O)C(N[C@@H](CCCCNC(C2=CC=CC(=C2O)O)=O)C(N)=O)=O)O
Compound: Anatibant
SMILES: C1=CC=C2C(=C1OCC3=C(C=CC(=C3Cl)S(N4[C@@H](CCC4)C(NCCCNC(C5=CC=C(C=C5)C(N)=N)=O)=O)(=O)=O)Cl)N=C(C=C2C)C
Compound: Ignavine
SMILES: O[C@]12C34C5N6[C@@]([C@@]3([C@](C6)([C@@H](O)[C@H](OC(=O)C7=CC=CC=C7)C4)C)[H])(CC18C5C[C@@](C2)(C([C@H]8O)=C)[H])[H]
Compound: 4-Nitrosobiphenyl
SMILES: C=1(C2=CC=CC=C2)C=CC(N=O)=CC1
Compound: Penitrem B
SMILES: C=12C=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)([C@]9%10[C@](CC8)(O[C@@H]([C@@H]([C@H]9O%10)O)C(=C)C)[H])O)C)C)[H])[H])(C)C)[H])[H])[H]
Compound: Atractyloside A
SMILES: [C@@]12([C@@]([C@](CC[C@H](C1)C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)(C)C)(CO)O)(CC([C@]2(O)C)=O)[H])[H]
Compound: Clematichinenoside A
SMILES: [C@@H]1([C@H](O[C@H]2[C@@H]([C@H](O[C@@H]3OC[C@H]([C@H]([C@H]3O)O)O)[C@@H](O)[C@H](C)O2)O)[C@H]([C@H](CO1)O)O)O[C@@H]4C([C@]5([C@@]([C@@]6([C@]([C@]7(C([C@]8([C@@](CCC(C8)(C)C)(C(O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO)=O)CC7)[H])=CC6)C)(CC5)C)[H])(CC4)C)[H])(C)C
Compound: Decarbamoylgonyautoxin 1
SMILES: N1(C(N2[C@@]3([C@]([C@@H]1CO)(NC(N3)=N)[H])C([C@@H](C2)OS(O)(=O)=O)(O)O)=N)O
Compound: Atractyloside B
SMILES: [C@@]12([C@@]([C@](CC[C@H](C1)C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)(C)C)(CO)O)(C[C@@H]([C@]2(O)C)O)[H])[H]
Compound: Atractyloside C
SMILES: C1[C@H](C[C@@]2([C@@](C1)(C[C@H](CC2=C)O)C)[H])C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)(C)C
Compound: Atractyloside H
SMILES: C1[C@H](C[C@@]2([C@@](C1)(C[C@H]([C@@H](C2=C)O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4OC[C@@]([C@H]4O)(CO)O)C)[H])C(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)(C)C
Compound: CAY10397
SMILES: OC1=C(C=C(/N=N/C2=CC=C(C(OCC)=O)C=C2)C=C1)CC(=O)O
Compound: MMP9 inhibitor I
SMILES: C=1(C=C(C=C(C1N(S(C=2C=CC(=CC2)OC)(=O)=O)CC=3C=CC=CC3)C(=O)NO)CN(CC)CC)C
Compound: prinomastat hydrochloride
SMILES: S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2.Cl
Compound: 3alpha-hydroxy bile acid CoA thioester(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CC[C@H](CC7CCC56)O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 3-oxo bile acid CoA thioester(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CCC(CC7CCC56)=O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: Brevetoxin B1
SMILES: [C@]12([C@](C[C@H]([C@@]3([C@](CC[C@]4(O[C@]5(C[C@]6(O[C@@]7([C@@](C=CC[C@@]6(O[C@@]5(C[C@@]4(O3)[H])[H])C)(O[C@@]8([C@@](C7)(O[C@@]9([C@@](C8)(O[C@@](C[C@@H]9O)(CC(C(NCCS(O)(=O)=O)=O)=C)[H])[H])C)[H])[H])[H])[H])[H])C)C)(O1)[H])[H])C)(O[C@]%10([C@](C2)(O[C@]%11([C@](C%10)(OC(C=C%11C)=O)[H])[H])C)[H])[H])[H]
Compound: Cinncassiol B
SMILES: [C@@H]1(CC[C@]2([C@]3([C@@H]1O)[C@@]4([C@@]5([C@@]2(C)C[C@](O3)([C@]4([C@](C5)(C(CO)C)O)C)O)O)O)O)C
Compound: 5'-O-[{[(2R,4aR,5aR,6S,7R,8R,9S,9aS,10aS)-4a,7-dihydroxy-2-methyl-6,8-bis(methylamino)-4-oxodecahydro-2N-pyrano[2,3-b][1,4]benzodioxin-9-yl]oxy}(hydroxy)phosphoryl]adenosine
SMILES: [C@H]12[C@@H]([C@H]([C@@H](O)[C@H]([C@@H]1OP(OC[C@H]3O[C@@H](N4C5=C(C(=NC=N5)N)N=C4)[C@@H]([C@@H]3O)O)(O)=O)NC)NC)O[C@]6(C(C[C@H](O[C@]6(O2)[H])C)=O)O
Compound: N-{(E)-amino[(4,7-dimethylquinazolin-2-yl)amino]methylidene}-2-(4-chlorophenyl)acetamide
SMILES: C1=CC=2C(=NC(=NC2C=C1C)N/C(/N)=N/C(CC3=CC=C(C=C3)Cl)=O)C
Compound: 6,8a-seco-6,8a-deoxy-5-oxoavermectin "1b" aglycone
SMILES: [C@]12(C=C[C@H](C)[C@@H](C(C)C)O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C([C@]4([C@H](C(=O)O3)C=C(C(C4)=O)C)O)C)C)O)C
Compound: 6,8a-seco-6,8a-deoxy-5-oxoavermectin "2a" aglycone
SMILES: [C@]12(C[C@@H]([C@H](C)[C@@H](C(C)CC)O1)O)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C([C@]4([C@H](C(=O)O3)C=C(C(C4)=O)C)O)C)C)O)C
Compound: Terrestriamide
SMILES: C=1C(=C(C=C(C1)/C=C/C(NCC(C2=CC=C(C=C2)O)=O)=O)OC)O
Compound: Satratoxin H
SMILES: C1C(=C[C@@]2([C@]3(C1)[C@@]4([C@@]5([C@H](O2)CC4OC(C=CC=C[C@@]6([C@@H](C(=CC(OC3)=O)CCO6)O)[C@@H](O)C)=O)CO5)C)[H])C
Compound: Penitrem D
SMILES: C=12C=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)(C=9[C@](CC8)(O[C@@H]([C@@H](C9)O)C(=C)C)[H])O)C)C)[H])[H])(C)C)[H])[H])[H]
Compound: 7-Benzylidenenaltrexone
SMILES: [C@H]12C(/C(/C[C@@]3([C@@]14C=5C(C[C@H]3N(CC4)CC6CC6)=CC=C(C5O2)O)O)=C/C7=CC=CC=C7)=O
Compound: oxolinic acid
SMILES: CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12
Compound: N-Demethylansamitocin P-3
SMILES: C1(=CC2=CC(=C1Cl)NC(C[C@@H]([C@]3([C@]([C@@H]([C@@]4(C[C@]([C@@H](C=CC=C(C2)C)OC)(NC(O4)=O)O)[H])C)(O3)[H])C)OC(C(C)C)=O)=O)OC
Compound: Azaspiracid
SMILES: O1[C@@]2(NC[C@@H](C[C@@H]2C)C)C[C@]3(O[C@@]4(O[C@]([C@@]13[H])(C[C@@H](C4)C)[H])CC([C@H]5O[C@@](O)([C@H](O)[C@]6(O[C@]7([C@](O[C@]8(O[C@]9(O[C@@H](C=CC9)/C=C/CCC(O)=O)CC8)[C@@H](C7)C)(C6)[H])[H])[H])[C@@H](C[C@@H]5C)C)=C)[H]
Compound: NBMPR
SMILES: C12=C(N=CN=C1SCC3=CC=C(C=C3)[N+]([O-])=O)N(C=N2)[C@@H]4O[C@@H]([C@H]([C@H]4O)O)CO
Compound: cyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside
SMILES: [C@H]1([C@H]([C@@H]([C@@H](O)[C@@H](O1)OC=2C=3C=C(C(C4=CC=C(O)C(=C4)O)=[O+]C3C=C(O)C2)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6OC[C@H]([C@@H]([C@H]6O)O)O)O)CO)O)O)CO
Compound: HT-2 toxin
SMILES: [H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C
Compound: Paspalinine
SMILES: C1=CC=C2C(=C1)C3=C(N2)[C@]4([C@](C3)(CC[C@@]5([C@@]4(CC[C@]67C5=CC([C@H](O6)C(O7)(C)C)=O)C)O)[H])C
Compound: Terpendole E
SMILES: C1=CC=C2C(=C1)C3=C(N2)[C@]4([C@](C3)(CC[C@@]5([C@@]4(CC[C@]6([C@]5([C@@H](C[C@H](O6)C(O)(C)C)O)C)[H])C)[H])[H])C
Compound: Delphinidin 3,7-di-O-beta-D-glucoside
SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[O+]=C(C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)=CC3C(=C2)O)C5=CC(=C(O)C(=C5)O)O)O)O)O)CO
Compound: AMD 070
SMILES: C(CN)CCN(CC=1NC=2C(N1)=CC=CC2)[C@H]3CCCC=4C3=NC=CC4
Compound: Scytophycin C
SMILES: [C@H]1([C@H](C[C@@]2(CC=C[C@](O2)(C[C@@H](O)CC=C(C)C=CC(O[C@]([C@H]([C@@H](O)[C@H](CCC(=O)[C@@H]([C@H](OC)[C@@H](/C=C/N(C=O)C)C)C)C)C)([C@@H](C)[C@H](OC)C[C@@H]1OC)[H])=O)[H])[H])OC)C
Compound: 3,4,3',4'-tetrahydroxy-alpha,alpha'-diethylstilbene
SMILES: C(=C(/C1=CC=C(C(=C1)O)O)\CC)(\C2=CC(=C(C=C2)O)O)/CC
Compound: Eriojaposide B
SMILES: C1C(C=C([C@@H](C1(C)C)/C=C/[C@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O)C)C)=O
Compound: Virol B
SMILES: C(CCCC/C=C\[C@@H](C#CC#CCCCO)O)CC
Compound: Gonyautoxin 5
SMILES: N1C(N2[C@@]3([C@]([C@@H]1COC(NS(O)(=O)=O)=O)(NC(N3)=N)[H])C(CC2)(O)O)=N
Compound: Lasonolide A
SMILES: [C@@]12([C@H]([C@@H](C[C@](O1)(CC=CC=CC(O[C@]3(C[C@](C=CCC=CC(=C2)C)(O[C@@H]([C@]3(CO)C)C/C=C\C[C@@H](C(OCC(CCC(C)C)=C)=O)O)[H])[H])=O)[H])O)C)[H]
Compound: Deacetylepithienamycin F
SMILES: N12[C@@]([C@]([C@@H](OS(O)(=O)=O)C)(C1=O)[H])(CC(=C2C(O)=O)SCCN)[H]
Compound: 2,3-Dihydrothienamycin
SMILES: N12C(C(C(C)O)C1=O)CC(C2C(O)=O)SCCN
Compound: alpha-1,5-L-Arabinotriose
SMILES: [C@@H]1([C@@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H](O2)OC[C@H]3[C@@H]([C@H](C(O3)O)O)O)O)O)O)O)CO
Compound: Condurango glycoside A0
SMILES: C1[C@@H](C[C@]2([C@](C1)([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H]([C@H]3OC(C)=O)OC(=O)/C=C/C5=CC=CC=C5)([C@H](CC4)C(C)=O)C)O)[H])[H])C)[H])O[C@@H]6O[C@@H]([C@H]([C@H](C6)OC)O[C@@H]7O[C@@H]([C@H]([C@@H](C7)OC)O[C@@H]8O[C@@H]([C@H]([C@H]([C@H]8O)OC)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO)C)C)C
Compound: Cygnocholic acid
SMILES: [C@@]12([C@]3([C@@]([C@@]([C@@H](CCC(O)=O)C)(C[C@@H]3O)[H])(CC[C@@]1([C@@]4([C@@](C[C@H](O)CC4)(C[C@H]2O)[H])C)[H])C)[H])[H]
Compound: Glucoselysine
SMILES: [C@H](CCCCN[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)(C(O)=O)N
Compound: L-4-Hydroxyphenylglycyl-L-arginine
SMILES: C1=C(C=CC(=C1)[C@@H](C(N[C@H](C(O)=O)CCCNC(N)=N)=O)N)O
Compound: L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate
SMILES: N[C@H](C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(O)=O)N)C(=O)O)C(=O)O)=O)C
Compound: beta-D-fructofuranose 1-phosphate(2-)
SMILES: O(C[C@]1(O[C@@H]([C@H]([C@@H]1O)O)CO)O)P([O-])(=O)[O-]
Compound: N-Demethyl-desepoxyansamitocin P-3
SMILES: C1(=CC2=CC(=C1Cl)NC(C[C@@H](C(=C[C@@H]([C@@]3(C[C@]([C@@H](C=CC=C(C2)C)OC)(NC(O3)=O)O)[H])C)C)OC(C(C)C)=O)=O)OC
Compound: N-Sulfonyloxy-PhIP
SMILES: C1(=CN=C2C(=C1)N(C(=N2)NOS(=O)(=O)O)C)C3=CC=CC=C3
Compound: Pennigritrem
SMILES: C=12C(=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)([C@]9%10[C@](CC8)(O[C@]%11([C@@]([C@H]9O%10)(OC%11(C)C)[H])[H])[H])O)C)C)[H])[H])(C)C)[H])[H])O)Cl
Compound: prinomastat
SMILES: S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2
Compound: prinomastat(1+)
SMILES: S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2.[H+]
Compound: (R)-3-hydroxy-4-oxobutanoic acid
SMILES: OC(C[C@H](C([H])=O)O)=O
Compound: 6-diazo-5-oxo-L-norleucine
SMILES: C(=O)(O)[C@H](CCC(C=[N+]=[N-])=O)N
Compound: peregrinol diphosphate
SMILES: [C@@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O
Compound: meso-zeaxanthin
SMILES: C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\C)\C)/C)/C
Compound: 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine
SMILES: C(CN)OP(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)O
Compound: 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine
SMILES: C(CN)OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)O
Compound: 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O
Compound: N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: N(C(CCCCCCCCCCCCCCC)=O)CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)O
Compound: N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: N(CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: 1-nitroso-L-tryptophan
SMILES: C1(=CN(C2=C1C=CC=C2)N=O)C[C@@H](C(=O)O)N
Compound: N(omega)-nitroso-L-arginine
SMILES: C(=N)(NCCC[C@@H](C(=O)O)N)NN=O
Compound: N-(4-oxoglutaryl)-L-cysteinylglycine
SMILES: OC(CNC([C@@H](NC(CCC(C(O)=O)=O)=O)CS)=O)=O
Compound: S-nitroso-L-cysteine
SMILES: C([C@@H](N)CSN=O)(=O)O
Compound: D-xylulose 1,5-bisphosphate
SMILES: O[C@@H]([C@H](O)C(=O)COP(O)(=O)O)COP(O)(=O)O
Compound: beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-[alpha-D-GlcpA-(1->6)-alpha-D-Glcp-(1->2)]-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)O[C@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)C)OCCCCCN)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)O)O)O)O)O
Compound: 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine
SMILES: C(=O)(CCCCCCCC(O)=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCCC
Compound: 2-hydroxyoctanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 11-hydroxyferruginol
SMILES: C=12[C@]3(C)[C@@]([H])(CCC1C=C(C(=C2O)O)C(C)C)C(CCC3)(C)C
Compound: carnosate
SMILES: C1CC([C@]2([C@](C1)(C3=C(CC2)C=C(C(=C3O)O)C(C)C)C(=O)[O-])[H])(C)C
Compound: salviol
SMILES: C=12[C@]3(C)[C@@]([H])(CCC1C=C(C(=C2)O)C(C)C)C(C[C@@H](C3)O)(C)C
Compound: maniladiol
SMILES: [C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C
Compound: cochalate
SMILES: [C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C([O-])=O)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C
Compound: alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2
SMILES: O[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)O)O
Compound: (4S)-2,3-dehydroleucocyanidin(1-)
SMILES: C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C(=C3)O)O)[O-])O
Compound: beta-L-Rhap-(1->3)-beta-D-GlcpO[CH2]5NH2
SMILES: O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)O)O
Compound: (4S)-2,3-dehydroleucopelargonidin(1-)
SMILES: C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C=C3)O)[O-])O
Compound: beta-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2
SMILES: O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)OCCCCCN)O)O)O)O
Compound: daturadiol
SMILES: [C@@]12(C([C@@]3(CC(CC[C@@]3(CC1)C)(C)C)[H])=CC[C@]4([C@]2(C[C@H]([C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])O)C)[H])C
Compound: alpha-D-GlcpA-(1->6)-alpha-D-GlcpO[CH2]5NH2
SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O)O)OCCCCCN
Compound: beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)O[C@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)C)OCCCCCN)O)O)O)O
Compound: 2-hydroxydecanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: alpha-D-GlcpA-(1->6)-alpha-D-Glcp-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2
SMILES: O[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)O)O)O
Compound: sugiol
SMILES: C1=C(C(C)C)C(=CC2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)C)[H])=O)O
Compound: 11-hydroxysugiol
SMILES: C1=C(C(C)C)C(=C(C2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)C)[H])=O)O)O
Compound: 11,20-dihydroxysugiol
SMILES: C1=C(C(C)C)C(=C(C2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)CO)[H])=O)O)O
Compound: 2-hydroxyisovaleryl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C(C)C)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 11,20-dihydroxyferruginol
SMILES: C1=C(C(C)C)C(=C(C2=C1CC[C@@]3([C@@]2(CCCC3(C)C)CO)[H])O)O
Compound: 9beta-pimara-7,15-diene-3beta-ol
SMILES: [C@H]1(C(C)(C)[C@]2([H])CC=C3C[C@](CC[C@@]3([H])[C@]2(CC1)C)(C)C=C)O
Compound: ent-cassa-12,15-dien-2beta-ol
SMILES: C1C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(C[C@H]1O)C)C=C)C)[H])(C)C
Compound: ent-cassa-12,15-dien-2beta,3beta-diol
SMILES: [C@@H]1(C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(C[C@H]1O)C)C=C)C)[H])(C)C)O
Compound: ent-cassa-12,15-dien-2-one
SMILES: C1C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(CC1=O)C)C=C)C)[H])(C)C
Compound: ent-3beta-hydroxycassa-12,15-dien-2-one
SMILES: [C@@H]1(C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(CC1=O)C)C=C)C)[H])(C)C)O
Compound: drimendiol
SMILES: C1([C@]2([C@](CCC1)([C@H](C(=CC2)CO)CO)C)[H])(C)C
Compound: 11alpha-hydroxycucurbitadienol
SMILES: [C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CCC=C(C)C)C)[H])O)C)[H]
Compound: 11-oxocucurbitadienol
SMILES: [C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(C(C[C@]2(C)[C@](CC1)([C@@H](CCC=C(C)C)C)[H])=O)C)[H]
Compound: mogrol
SMILES: [C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H]
Compound: mogroside IE
SMILES: [C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H]
Compound: Lys-GalA
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)O
Compound: AZD1979(1+)
SMILES: C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)C[NH+]5CC6(C5)COC6
Compound: 3,4-Dihydroxystyrene
SMILES: Oc1ccc(C=C)cc1O
Compound: AZD1979 oxetane hydrolysis product
SMILES: C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO
Compound: 2-hydroxyheptadecanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 2-hydroxyicosanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 2-hydroxydodecanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 2-hydroxytetradecanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: AMCR277A
SMILES: C\1([C@H](C[C@@H](C/C1=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@]4(C)C[C@@H](CO4)CC(O)(C)C)[H])[H])C)O)O)=C
Compound: AMCR277B
SMILES: C\1([C@H](C[C@@H](C/C1=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@]4(C)C[C@H](CO4)CC(O)(C)C)[H])[H])C)O)O)=C
Compound: (1S,3R)-dihydroxy-(20S)-[(5'S)-(2"-hydroxy-2"-propyl)-(2'R)-tetrahydrofuryl]-22,23,24,25,26,27-hexanor-1alpha-hydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@]4(CC[C@](O4)(C(C)(C)O)[H])[H])[H])[H])C
Compound: (1S,3R)-dihydroxy-(20S)-[(5'R)-(2"-hydroxy-2"-propyl)-(2'S)-tetrahydrofuryl]-22,23,24,25,26,27-hexanor-1alpha-hydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@@]4(CC[C@@](O4)(C(C)(C)O)[H])[H])[H])[H])C
Compound: hydroxysafflor yellow A
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2=C(O)C(C(O)=C(C2=O)C(=O)/C=C/C3=CC=C(O)C=C3)(O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
Compound: (1S,3R)-dihydroxy-(20S)-[(5'S)-(2"-hydroxy-2"-propyl)-(2'S)-tetrahydrofuryl]-22,23,24,25,26,27-hexanor-1alpha-hydroxyvitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@@]4(CC[C@](O4)(C(C)(C)O)[H])[H])[H])[H])C
Compound: nerylneryl diphosphate(3-)
SMILES: O(C/C=C(\CC/C=C(/C)\CC/C=C(\CCC=C(C)C)/C)/C)P(OP(=O)([O-])[O-])(=O)[O-]
Compound: (-)-kolavenyl diphosphate
SMILES: [C@@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@H](C)CC[C@@]2([C@]1([H])CCC=C2C)C)C
Compound: (+)-kolavenyl diphosphate
SMILES: [C@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)C
Compound: L-firefly luciferyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: ent-Photinus luciferin
SMILES: S1C(=N[C@@H](C1)C(=O)O)C2=NC3=C(S2)C=C(C=C3)O
Compound: golgicide A
SMILES: C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3(C(C4=CN=CC=C4)N2)[H])[H])F)F
Compound: N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-)
SMILES: C(CCCCCCCC[C@H]([C@H]([C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])NC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)CCCCC
Compound: 2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
SMILES: C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)OC(C)C#C)Cl)F)=O
Compound: (R)-flumipropyn
SMILES: C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)O[C@H](C)C#C)Cl)F)=O
Compound: (S)-flumipropyn
SMILES: C1CC2=C(CC1)C(N(C2=O)C3=C(C=C(C(=C3)O[C@@H](C)C#C)Cl)F)=O
Compound: carbocyclic thromboxane A2
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O
Compound: 19-hydroxycarbocyclic thromboxane A2
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)O
Compound: 18-hydroxycarbocyclic thromboxane A2
SMILES: C1[C@H]2[C@@H]([C@H](O[C@@H]1C2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC(O)=O
Compound: GSK2656157
SMILES: C=1(C2=C(N=CN1)N(C)C=C2C=3C(=C4C(=CC3)N(CC4)C(CC5=CC=CC(=N5)C)=O)F)N
Compound: (2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid
SMILES: C([C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1[C@H](CCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCCC
Compound: pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide
SMILES: O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)S)[C@@H]([C@@H]1O)O)P(O)(=O)O
Compound: 3,7-dimethylundecane
SMILES: C(CCCC(CC)C)(CCCC)C
Compound: N,N-dimethyl-2-thiophenepropanamine
SMILES: S1C(CCCN(C)C)=CC=C1
Compound: 3-methoxy-3-methyl-2-butanone
SMILES: O(C(C)(C)C(=O)C)C
Compound: 3-ethyl-2,7-dimethyloctane
SMILES: CCC(CCCC(C)C)C(C)C
Compound: methyl alpha-D-galactofuranoside
SMILES: CO[C@@]1([H])O[C@@]([H])([C@]([H])(O)CO)[C@H](O)[C@H]1O
Compound: (15Z)-12-oxophyto-10,15-dienoyl-CoA
SMILES: S(C(CCCCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: 4-hydroxytryptamine(1+)
SMILES: C=1C=2NC=C(C2C(=CC1)O)CC[NH3+]
Compound: norbaeocystin(1-)
SMILES: [O-]P(=O)(OC=1C2=C(C=CC1)NC=C2CC[NH3+])[O-]
Compound: baeocystin(1-)
SMILES: [O-]P(=O)(OC=1C2=C(C=CC1)NC=C2CC[NH2+]C)[O-]
Compound: psilocybin(1-)
SMILES: C=1C=2NC=C(C2C(=CC1)OP(=O)([O-])[O-])CC[NH+](C)C
Compound: N(5)-phospho-L-glutamine(1-)
SMILES: C(C(=O)NP([O-])(=O)[O-])C[C@@H](C(=O)[O-])[NH3+]
Compound: 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILES: C=1(C=C(C2=C(C1)C3C=CCC3C(C4=CN=CC=C4)N2)F)F
Compound: (3aR,4S,9bS)-golgicide A
SMILES: C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3([C@@H](C4=CN=CC=C4)N2)[H])[H])F)F
Compound: (3aS,4R,9bR)-golgicide A
SMILES: C=1(C=C(C2=C(C1)[C@@]3(C=CC[C@@]3([C@H](C4=CN=CC=C4)N2)[H])[H])F)F
Compound: (3aR,4R,9bS)-golgicide A
SMILES: C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3([C@H](C4=CN=CC=C4)N2)[H])[H])F)F
Compound: (3aS,4S,9bR)-golgicide A
SMILES: C=1(C=C(C2=C(C1)[C@@]3(C=CC[C@@]3([C@@H](C4=CN=CC=C4)N2)[H])[H])F)F
Compound: (E)-hex-4-enoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC/C=C/C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid
SMILES: C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)(O)=O
Compound: 3,4-methylenedioxymethamphetamine
SMILES: CNC(C)Cc1ccc2OCOc2c1
Compound: alpha-D-Galp-(1->6)-beta-D-Galp
SMILES: O[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
Compound: alpha-D-Galp-(1->2)-[alpha-D-Galp-(1->6)]-beta-D-Galp
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
Compound: (R,R)-3-(3-hydroxydecanoyloxy)decanoate
SMILES: O[C@H](CCCCCCC)CC(O[C@H](CCCCCCC)CC([O-])=O)=O
Compound: (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA
SMILES: S(C(=O)CCCCC[C@@H]1[C@@H](C(CC1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(6-phenylhexyl)octanamide
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCC(NCCCCCCC=2C=CC=CC2)=O)O)O)NC(CCCCCCC)=O
Compound: (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA
SMILES: S(C(=O)CCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O
Compound: hexadecanoyl phosphate
SMILES: C(CCCCCCCCCC)CCCCC(OP(O)(=O)O)=O
Compound: (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid
SMILES: O[C@H](CCCCCCC)CC(O[C@H](CCCCCCC)CC(O)=O)=O
Compound: (5R,6S,7S)-5,6-dihydroxy-8-(alpha-D-galactosyloxy)-7-octanamido-N-(8-phenyloctyl)octanamide
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCC(NCCCCCCCCC=2C=CC=CC2)=O)O)O)NC(CCCCCCC)=O
Compound: N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-16-phenylhexadecan-2-yl]octanamide
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCC)=O
Compound: (3E,5Z)-dodecadienoyl-CoA
SMILES: S(C(=O)C/C=C/C=C\CCCCCC)CCNC(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: (3R)-3-hydroxy-2,3-dihydrotabersonine
SMILES: [C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2N(CC=C5)CC3)CC)(C(=O)OC)O
Compound: pyrrolidonecarboxylic acid
SMILES: O=C1N(CCC1)C(O)=O
Compound: OSMI-1
SMILES: S(N[C@H](C1=C(OC)C=CC=C1)C(=O)N(CC=2SC=CC2)CC=3OC=CC3)(C4=CC5=C(NC(=O)C=C5)C=C4)(=O)=O
Compound: allolithocholic acid
SMILES: O[C@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Compound: 23-nordeoxycholic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CC(O)=O)C)[H])[H])C
Compound: 6-ketolithocholic acid
SMILES: C1C[C@H](C[C@]2(C(C[C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)([C@@]12C)[H])[H])=O)[H])O
Compound: 12-ketolithocholic acid
SMILES: C1C[C@H](C[C@]2(CC[C@@]3([C@](CC([C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)=O)([C@@]12C)[H])[H])[H])O
Compound: 6,7-diketolithocholic acid
SMILES: [C@]12(C)[C@](CC[C@@]1([C@@H](CCC(=O)O)C)[H])([H])[C@]3([C@]([H])(CC2)[C@@]4([C@@](C[C@@H](CC4)O)(C(C3=O)=O)[H])C)[H]
Compound: tauro-alpha-muricholic acid
SMILES: S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C
Compound: tauro-omega-muricholic acid
SMILES: [C@]12([C@]([C@]3([C@]([C@@H]([C@@H](CCC(NCCS(=O)(=O)O)=O)C)CC3)(C)CC1)[H])([C@H]([C@H](O)[C@]4([C@@]2(CC[C@H](C4)O)C)[H])O)[H])[H]
Compound: taurohyodeoxycholic acid
SMILES: S(O)(=O)(=O)CCN(C(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)C3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)[H]
Compound: 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-)
SMILES: C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS([O-])(=O)=O)O
Compound: beta-D-glucosyl-N-(oleoyl)sphingosine
SMILES: [C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-(7-phenylheptanoyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCC=2C=CC=CC2)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-(9-phenylnonanoyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCC=2C=CC=CC2)=O
Compound: beta-D-mannosyl C32-phosphomycoketide(1-)
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-]
Compound: phosphomycoketide C32(2-)
SMILES: [O-]P(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-]
Compound: mannose-1D-myo-inositol 1-phosphate(2-)
SMILES: [O-]P(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[O-]
Compound: mannose-(1D-myo-inositol 1-phosphate)2(3-)
SMILES: [O-]P([O-])(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H]([C@H]3O)O)O)O)O)O)O)O
Compound: (S,S)-bis-(3-oleoylglycero)-1-phosphate(1-)
SMILES: O(C[C@@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-)
SMILES: C1(=NC(=C(S1)CCOP(OP(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC=4C3=NC=NC4N)O)O)(=O)[O-])(=O)[O-])C)C([O-])=O
Compound: (S,S)-3-oleoylglycero-1-phospho-1'-glycerol(1-)
SMILES: O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: AZD1979
SMILES: C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC6(C5)COC6
Compound: (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-)
SMILES: OC[C@@H](COP([O-])(=O)OC[C@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-)
SMILES: OC[C@@H](COP([O-])(=O)OC[C@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine
SMILES: C(N(C)CC1(C)COC1)C2=CC=C(C=C2)OC
Compound: 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+)
SMILES: C([NH+](C)CC1(C)COC1)C2=CC=C(C=C2)OC
Compound: oleuropein aglycone
SMILES: O[C@H]1/C(/[C@](C(=CO1)C(=O)OC)([H])CC(=O)OCCC=2C=CC(=C(C2)O)O)=C/C
Compound: 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol
SMILES: C(CN(CC1=CC=C(C=C1)OC)C)(C)(CO)CO
Compound: 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+)
SMILES: C(C[NH+](CC1=CC=C(C=C1)OC)C)(C)(CO)CO
Compound: 1-O-(alpha-D-galactopyranosyl)-N-(11-phenylundecanoyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC=CC2)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-(15-phenylpentadecanoyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCC=2C=CC=CC2)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-(21-phenylhenicosanoyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-(25-phenylpentacosanoyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC=2C=CC=CC2)=O
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-)
SMILES: O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-[6-(4-methoxyphenyl)hexanoyl]phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)OC)=O
Compound: N-[6-(4-fluorophenyl)hexanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)F)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-{6-[4-(trifluoromethyl)phenyl]hexanoyl}phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)C(F)(F)F)=O
Compound: bryostatin 2
SMILES: C/1(\C[C@H]2O[C@@H](C1)C[C@]3(C([C@H](C[C@@H](C[C@H](CC(O[C@@H]([C@@H](C)O)C[C@@]4(C\C(\[C@@H]([C@](C(C=C2)(C)C)(O4)O)OC(/C=C/C=C/CCC)=O)=C/C(OC)=O)[H])=O)O)O3)O)(C)C)O)=C\C(OC)=O
Compound: N-[6-([1,1'-biphenyl]-4-yl)hexanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)C=3C=CC=CC3)=O
Compound: 4,4'-diapolycopen-4-oic acid
SMILES: C(\C=C\C=C(C)C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(O)=O)\C)\C)\C)/C)/C
Compound: 1-O-(all-trans-retinoyl)-beta-D-glucuronate
SMILES: C1C(C(=C(CC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)=O)(C)C
Compound: 4-(beta-D-glucopyranuronosyloxy)retinoate(2-)
SMILES: C=1(C(CCC(C1C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C
Compound: 5,6-epoxyretinoate
SMILES: C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C
Compound: 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronate
SMILES: C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)/C)/C
Compound: 1-O-(4-oxoretinoyl)-beta-D-glucuronate
SMILES: C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)=O)/C)/C
Compound: 1-O-(alpha-D-galactopyranosyl)-N-[8-(4-methoxyphenyl)octanoyl]phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)OC)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-[8-(4-trifluoromethyl)phenyloctanoyl]phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)C(F)(F)F)=O
Compound: N-[8-([1,1'-biphenyl]-4-yl)octanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCC2=CC=C(C=C2)C=3C=CC=CC3)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-[11-(4-methoxyphenyl)undecanoyl]phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)OC)=O
Compound: 1-O-(alpha-D-galactopyranosyl)-N-{11-[4-(trifluoromethyl)phenyl]undecanoyl}phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)C(F)(F)F)=O
Compound: cochalic acid
SMILES: [C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C(O)=O)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C
Compound: N-[11-([1,1'-biphenyl]-4-yl)undecanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCC=2C=CC(=CC2)C=3C=CC=CC3)=O
Compound: 4-hydroxytryptamine
SMILES: C=1C=2NC=C(C2C(=CC1)O)CCN
Compound: N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-6-phenylhexan-2-yl]hexacosanamide
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-8-phenyloctan-2-yl]hexacosanamide
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-11-phenylundecan-2-yl]hexacosanamide
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-13-phenyltridecan-2-yl]hexacosanamide
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: (2S)-1-oleoyl-2-methylglycero-3-phosphothionate
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](COP(O)(=S)O)OC)=O
Compound: GRI977143
SMILES: C(N1C(C2=C3C(C1=O)=CC=CC3=CC=C2)=O)CCSC4=C(C(O)=O)C=CC=C4
Compound: (R,R)-bis(2-oleoylglycero)-3-phosphate(1-)
SMILES: OC[C@H](COP([O-])(=O)OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-)
SMILES: OC[C@H](COP([O-])(=O)OC[C@@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: (3E,5Z)-dodecadienoic acid
SMILES: OC(=O)C\C=C\C=C/CCCCCC
Compound: (R)-3-hydroxypentanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@@H](CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: (R)-3-hydroxypentanoic acid
SMILES: OC(C[C@@H](CC)O)=O
Compound: Salirepin
SMILES: C1=C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(CO)=CC(=C1)O
Compound: gemini-0072
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C
Compound: gemini-0097
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C
Compound: benzylpenilloic acid
SMILES: N1[C@H](C(S[C@]1([H])CNC(CC2=CC=CC=C2)=O)(C)C)C(O)=O
Compound: NBD-N(Me)-DKK(Biotin)betaA-OH
SMILES: O=C(N[C@H](C(N[C@H](C(NCCC(=O)O)=O)CCCCNC(CCCCC1SCC2C1NC(N2)=O)=O)=O)CCCCN)[C@@H](N(C3=CC=C(C=4C3=NON4)[N+]([O-])=O)C)CC(=O)O
Compound: [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate
SMILES: C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP(O)(=O)O
Compound: NBD-N(Me)-DKbetaA-OH
SMILES: O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O
Compound: NBD-N(Me)-DbetaA-OH
SMILES: O=C(NCCC(=O)O)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O
Compound: DNP-N-GKbetaA-OH
SMILES: O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)CNC=1C=CC(=CC1[N+]([O-])=O)[N+]([O-])=O
Compound: 9-cis-4-hydroxyretinoate
SMILES: C1C(C(=C(C(C1)O)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C)(C)C
Compound: 9-cis-4-oxoretinoate
SMILES: C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)[O-])/C)\C)(C)C
Compound: 9-cis-4-oxoretinoic acid
SMILES: C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)(C)C
Compound: all-trans-16-hydroxyretinoic acid
SMILES: C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C
Compound: all-trans-16-hydroxyretinoate
SMILES: C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C
Compound: all-trans-18-hydroxyretinoate
SMILES: C1(C)(C)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)CO
Compound: all-trans-4,16-dihydroxyretinoic acid
SMILES: C1(C)(CO)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C)O
Compound: all-trans-4,16-dihydroxyretinoate
SMILES: C1(C)(CO)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)O
Compound: all-trans-4,18-dihydroxyretinoic acid
SMILES: C1(C)(C)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)CO)O
Compound: all-trans-4,18-dihydroxyretinoate
SMILES: C1(C)(C)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)CO)O
Compound: all-trans-4-oxo-16-hydroxyretinoic acid
SMILES: C1(C)(CO)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C)=O
Compound: all-trans-4-oxo-16-hydroxyretinoate
SMILES: C1(C)(CO)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)=O
Compound: all-trans-4-oxo-18-hydroxyretinoic acid
SMILES: C1(C)(C)CCC(C(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)CO)=O
Compound: all-trans-4-oxo-18-hydroxyretinoate
SMILES: C1(C)(C)CCC(C(=C1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)CO)=O
Compound: [(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate
SMILES: [C@@H]1(C(C(OC1)=O)C(CCCCC(C)C)=O)COP(O)(=O)O
Compound: (S)-3-hydroxypentanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 6beta-hydroxycortisone
SMILES: C1[C@@]2([C@@]([C@@]3(C([C@@H]1O)=CC(CC3)=O)C)(C(C[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)C)=O)[H])[H]
Compound: (S)-3-hydroxypentanoic acid
SMILES: OC(C[C@H](CC)O)=O
Compound: 6beta-hydroxycortisol
SMILES: C1[C@@]2([C@@]([C@@]3(C([C@@H]1O)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)C)O)[H])[H]
Compound: 3-hydroxypentanoic acid
SMILES: OC(CC(CC)O)=O
Compound: 4-O-methylxanthohumol(1-)
SMILES: C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)OC)C(=C1)OC)[O-])O
Compound: calcitriol 25-O-(beta-D-glucuronate)
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C
Compound: calcidiol 25-O-(beta-D-glucuronate)
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)CCCC(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])(C)C)[H])[H])C
Compound: calcidiol 3-O-(beta-D-glucuronate)
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C
Compound: (4xi)-2-O-(4-hydroxybenzoyl)-6-O-(3,4,5-trihydroxybenzoyl)-D-ribo-hexopyranose
SMILES: C1([C@H]([C@H](C(O[C@@H]1COC(C2=CC(=C(C(=C2)O)O)O)=O)O)OC(=O)C3=CC=C(C=C3)O)O)O
Compound: G(8-O-4)S(8-O-4)S(8-5)G
SMILES: C1(=CC(=C(C(=C1)OC)OC(C(C=2C=C(C(=C(C2)OC)OC(C(C=3C=CC(=C(C3)OC)O)O)CO)OC)O)CO)OC)C4C(C5=C(O4)C(=CC(=C5)/C=C/CO)OC)CO
Compound: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAcO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCCC=C)NC(=O)C
Compound: G(8–O–4)SP(8–8)S
SMILES: COC=1C=C(C=C(C1O)OC)C(C2COC(C3=CC(=C(C(=C3)OC)OC(C(C=4C=CC(=C(C4)OC)O)O)CO)OC)C2COC(C5=CC=C(C=C5)O)=O)O
Compound: G(8–O–4)S(8–O–4)S(8–8)S
SMILES: C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC(=C(C(=C4)OC)OC(C(C=5C=C(C(=C(C5)OC)OC(C(C=6C=C(C(=CC6)O)OC)O)CO)OC)O)CO)OC
Compound: D-alanyl-AMP
SMILES: N1(C=2C(=C(N=CN2)N)N=C1)[C@@H]3O[C@H](COP(O)(OC([C@@H](C)N)=O)=O)[C@H]([C@H]3O)O
Compound: 4alpha-phorbol 12,13-didecanoate
SMILES: C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCC)[C@H]([C@@]2([C@]4([C@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)CCCCCCCCC)[H])[H]
Compound: (+)-jasmonic acid
SMILES: C(=O)(O)C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC
Compound: N-[(3R)-12-hydroxyjasmonyl]-L-isoleucine
SMILES: C1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CCO
Compound: N-[(3R)-jasmonyl]-L-isoleucine
SMILES: C1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CC
Compound: 2-hydroxybutanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 2-hydroxyhexanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: otophylloside B
SMILES: [C@]12(CC=C3[C@@]([C@]1(C[C@H]([C@]4([C@@]2(CC[C@]4(C(=O)C)O)O)C)OC(=O)/C=C(\C)/C(C)C)[H])(CC[C@@H](C3)O[C@@H]5O[C@@H]([C@@H](O[C@H]6C[C@H](OC)[C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@@H](C7)OC)O)C)[C@H](C5)OC)C)C)O
Compound: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)NC(C)=O)O
Compound: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAcO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)NC(=O)C
Compound: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)O
Compound: alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)O)O
Compound: 20beta-dihydrocortisol
SMILES: C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])(O)[C@@H](CO)O)C)O)[H])[H]
Compound: 5,6-Dihydroxyprostaglandin F1a
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)CC(C(CCCC(O)=O)O)O
Compound: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAcO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCCC=C)NC(=O)C
Compound: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)NC(C)=O)O
Compound: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAcO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)NC(=O)C
Compound: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)O
Compound: alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpO[CH2]6CH=CH2
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)O)O
Compound: coelenterazine 2-hydroperoxide
SMILES: C1(=CC=C(C=C1)O)C2=CN3C(C(N=C3C(=N2)CC=4C=CC=CC4)(CC5=CC=C(C=C5)O)OO)=O
Compound: coelenterazine dioxetanone
SMILES: C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC4(CC5=CC=C(C=C5)O)C(OO4)=O
Compound: 3-hydroxy-11Z-octadecenoylcarnitine
SMILES: [C@H](CCC([O-])=O)([N+](C)(C)C)OC(CC(CCCCCCC/C=C\CCCCCC)O)=O
Compound: N-(3-oxooctanoyl)-L-homoserine
SMILES: C(=O)([C@@H](NC(=O)CC(CCCCC)=O)CCO)O
Compound: N-{3-[(4-acetamidobutyl)amino]propyl}acetamide
SMILES: O=C(NCCCCNCCCNC(=O)C)C
Compound: 1-O-(4-aminobenzoyl)-beta-D-glucopyranose
SMILES: C=1C=C(C=CC1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N
Compound: N-(6-hydroxyindol-3-ylacetyl)-valine
SMILES: CC(C(NC(CC=1C2=C(C=C(C=C2)O)NC1)=O)C(O)=O)C
Compound: gamma-glutamyl-S-[hydroxy(phenyl)acetyl]cysteinylglycine
SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)C(O)C1=CC=CC=C1
Compound: 5-chloro-L-tryptophan zwitterion
SMILES: C1(=CNC2=C1C=C(C=C2)Cl)C[C@@H](C(=O)[O-])[NH3+]
Compound: nepicastat
SMILES: N1C(N(C(=C1)CN)[C@@H]2CC3=C(C(=CC(=C3)F)F)CC2)=S
Compound: 6-chloro-L-tryptophan zwitterion
SMILES: C1(=CNC2=C1C=CC(=C2)Cl)C[C@@H](C(=O)[O-])[NH3+]
Compound: 6,7-dichloro-L-tryptophan zwitterion
SMILES: C1(=CNC2=C1C=CC(=C2Cl)Cl)C[C@@H](C(=O)[O-])[NH3+]
Compound: (4Z,8Z)-4,8-dimethyl-12-oxotrideca-4,8-dienal
SMILES: CC(CC/C=C(\CC/C=C(\CCC(=O)[H])/C)/C)=O
Compound: 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol
SMILES: C(C(C(C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl
Compound: (S,S)-paclobutrazol
SMILES: C([C@@H]([C@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl
Compound: (R,R)-paclobutrazol
SMILES: C([C@H]([C@@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl
Compound: all-trans-4-hydroxyretinal
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(=C\C(=O)[H])\C)\C)=C(C)C(CC1)O
Compound: all-trans-4-oxoretinal
SMILES: C1(C)(C)C(\C=C\C(=C\C=C\C(=C\C(=O)[H])\C)\C)=C(C)C(CC1)=O
Compound: N-(p-amylcinnamoyl)anthranilic acid
SMILES: O=C(O)C1=C(NC(=O)/C=C/C2=CC=C(C=C2)CCCCC)C=CC=C1
Compound: methacetin
SMILES: C=1C=C(OC)C=CC1NC(C)=O
Compound: methacetin-(methoxy-(13)C)
SMILES: C=1C=C(O[13CH3])C=CC1NC(C)=O
Compound: 2-hydroxy-3-methylundecanoyl-CoA
SMILES: C(C(CCCCCCCC)C)(C(SCCNC(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)=O)O
Compound: 2-hydroxy-3-methylnonanoyl-CoA
SMILES: C(C(CCCCCC)C)(C(SCCNC(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)=O)O
Compound: piperacilloyl-L-lysine
SMILES: N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=CC=C2)NC(N3CC(NC(C3=O)=O)CC)=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O
Compound: flucloxacilloyl-L-lysine
SMILES: N(C(=O)C=1C(=NOC1C)C2=C(C=CC=C2F)Cl)[C@@H]([C@@]3(N[C@H](C(S3)(C)C)C(O)=O)[H])C(=O)NCCCC[C@@H](C(=O)O)N
Compound: amoxicilloyl-L-lysine
SMILES: N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O
Compound: benzylpenicilloyl-L-lysine
SMILES: N1[C@H](C(S[C@]1([H])[C@H](NC(CC2=CC=CC=C2)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O
Compound: aztreonyl-L-lysine
SMILES: [C@H](NC(=O)/C(/C1=CSC(=N1)N)=N\OC(C(=O)O)(C)C)([C@H](C)NS(O)(=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N
Compound: ethylphosphonic acid
SMILES: CCP(O)(O)=O
Compound: 3-methylnonanoyl-CoA
SMILES: C(C(CCCCCC)C)C(SCCNC(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)=O
Compound: p-coumaryl glycerol
SMILES: OC(C(O)C(=O)/C=C/C1=CC=C(O)C=C1)CO
Compound: isocitric lactone
SMILES: O1C(C(CC1=O)C(O)=O)C(O)=O
Compound: (R)-2-hydroxyhexadecanoyl-CoA
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
Compound: 2-hydroxy-3-methyldodecanoyl-CoA
SMILES: C(C(CCCCCCCCC)C)(C(SCCNC(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)=O)O
Compound: D-olivose
SMILES: O1[C@@H]([C@@H](O)[C@H](O)CC1O)C
Compound: isopropyl beta-D-galactopyranoside
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C)C)CO
Compound: galactopinitol A
SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: conhydrinone
SMILES: O=C(C1N(CCCC1)[H])CC
Compound: 3,4-dihydroxybenzylamine
SMILES: NCC=1C=CC(O)=C(O)C1
Compound: 2-nitro-1-propanol
SMILES: OCC([N+]([O-])=O)C
Compound: 2-hydroxy-2-(2-methylidenecyclopropyl)butanedioic acid
SMILES: C(C(C1C(=C)C1)(O)CC(O)=O)(=O)O