MonarchInit/C3PO huggingface dataset:
Compound: 17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate
SMILES: CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C
Compound: 1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane
SMILES: CC(c1ccc(Cl)cc1)c1ccccc1Cl
Compound: beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride
SMILES: Cl.NC(C(Cl)c1ccccc1)c1ccccc1
Compound: 17beta-Hydroxy-4-methylandrost-4-en-3-one
SMILES: CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O
Compound: 17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 1-Phenyl-5-mercaptotetrazole
SMILES: Sc1nnnn1-c1ccccc1
Compound: 17beta-Hydroxy-5alpha-androstan-3,6-dione
SMILES: C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Compound: 3beta-Hydroxy-5alpha-pregnan-20-one acetate
SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]23)C1
Compound: 5-(alpha-Phenylethyl)semioxamazide
SMILES: CC(NC(=O)C(=O)NN)c1ccccc1
Compound: trans-2-Phenylcyclopropanecarboxylic acid
SMILES: OC(=O)[C@@H]1C[C@H]1c1ccccc1
Compound: 5alpha-Pregn-2-en-20-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 2-Methyl-5alpha-androst-2-en-17beta-ol acetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C)C[C@]4(C)[C@H]3CC[C@]12C
Compound: 2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one
SMILES: C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC5CCCCO5)[C@@]4(C)CC[C@H]23)CC1=O
Compound: Androst-4-ene-3alpha,17beta-diol diacetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O
Compound: Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(OP(O)(O)=O)ccc34)[C@@H]1CC[C@@H]2O
Compound: 2,5-Bis[(iodomercuri)methyl]-p-dioxane
SMILES: I[Hg]CC1COC(C[Hg]I)CO1
Compound: 2-Amino-1,2-bis(p-chlorophenyl)ethanol
SMILES: NC(C(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Compound: Asiaticoside
SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: 17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate)
SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(O)=O
Compound: 3-Hydroxyestra-1,3,5(10)-trien-17-one O-(carboxymethyl)oxime
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC\C2=N/OCC(O)=O
Compound: 17-Ethynyl-5alpha-androstan-17beta-ol
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@]2(O)C#C
Compound: Flurogestone acetate
SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(C)=O
Compound: 1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione
SMILES: O=C1C=CC(=O)N1c1ccc2c(c1)oc(=O)c1ccccc21
Compound: 11beta,17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one
SMILES: C[C@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](O)[C@@]12C
Compound: Didecyldimethylammonium chloride
SMILES: [Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
Compound: 1,3,5-triphenylcyclohexane
SMILES: C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
Compound: bis(2-butoxyethyl)phthalate
SMILES: CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
Compound: 2-Methacryloyloxyethyl phenyl phosphate
SMILES: CC(=C)C(=O)OCCOP(O)(=O)Oc1ccccc1
Compound: Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)c4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C
Compound: 5-Androstene-3beta,16beta-diol
SMILES: C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
Compound: 3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@H](O)[C@@H]2O
Compound: 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
Compound: 1'H-5alpha-Cholest-2-eno[3,2-b]indole
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]4(C)[C@H]3CC[C@]12C
Compound: 6beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
SMILES: CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: 16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate
SMILES: CCC(=O)O[C@H]1[C@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: trans-1,2-diphenylcyclobutane
SMILES: [H][C@]1(CC[C@@]1([H])C1=CC=CC=C1)C1=CC=CC=C1
Compound: S 1033
SMILES: [Na+].CCCCCC\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O
Compound: Hinokitiol glucoside
SMILES: CC(C)c1cccc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
Compound: 4,4'-Diaminostilbene dihydrochloride
SMILES: C1(=CC=C(C=C1)/C=C/C2=CC=C(C=C2)N)N.Cl.Cl
Compound: Doisynoestrol
SMILES: CC[C@H]1c2ccc3cc(OC)ccc3c2CC[C@@]1(C)C(O)=O
Compound: Hexestrol monomethyl ether
SMILES: CC[C@@H]([C@@H](CC)c1ccc(OC)cc1)c1ccc(O)cc1
Compound: 11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone
SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2
Compound: trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane
SMILES: COc1ccc(cc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+]([O-])=O
Compound: (alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2-pyridineethanol
SMILES: CC[C@](O)([C@@H](c1ccccc1)c1ccccn1)c1ccc(OC)cc1
Compound: 13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan-17-oic acid, delta-lactone
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\C(C[C@]34C)=C/O)[C@@H]1CCC(=O)O2
Compound: 17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C
Compound: 17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17-dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno-15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate
SMILES: CC(=O)OC1CCC2(C)C3=CCC4(C)C(CCC4C33C=CC2(C1)C1C3C(=O)OC1=O)C(C)=O
Compound: cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid
SMILES: COc1ccc2[C@@H]3CC[C@H](CN3CCc2c1)C(O)=O
Compound: (R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol
SMILES: CC[C@@H]([C@@H](CC)c1ccc(F)cc1)c1ccc(O)cc1
Compound: (+)-12-(2-Cyclopenten-1-yl)-2-dodecanone
SMILES: CC(=O)CCCCCCCCCCC1CCC=C1
Compound: 6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester
SMILES: COC(=O)CCCCCCCCCCC1CCC2OC12
Compound: N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid
SMILES: OC(=O)\C=C/C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc21
Compound: 6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21-carboxylic acid, gamma-lactone
SMILES: C[C@]12CCC3CC13[C@H](O)C[C@H]1[C@@H]3CC[C@]4(OC(=O)C=C4)[C@@]3(C)CC[C@H]21
Compound: 3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol
SMILES: C[C@]12CCC3CC13[C@H](O)C[C@H]1[C@@H]3CC[C@@](O)(C#C)[C@@]3(C)CC[C@H]21
Compound: tropolone
SMILES: OC1=CC=CC=CC1=O
Compound: U 0521
SMILES: CC(C)C(=O)c1ccc(O)c(O)c1
Compound: Norselegiline
SMILES: C[C@H](Cc1ccccc1)NCC#C
Compound: CGP 28014
SMILES: CCCN(CCC)\C=N\c1cccc(=O)[nH]1
Compound: D-Fucosamine
SMILES: C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@H]1O
Compound: N-Acetyl-D-fucosamine
SMILES: C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O
Compound: Anthocyanin 3'-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: CV 2961
SMILES: [Na+].CCCCc1nc(Cl)c(CC([O-])=O)n1Cc1ccccc1[N+]([O-])=O
Compound: PD 123177
SMILES: Cc1cc(Cn2cnc3CN(C(Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)ccc1N
Compound: flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O
Compound: Favan-3-ol
SMILES: OC1Cc2ccccc2OC1c1ccccc1
Compound: Sobetirome
SMILES: CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
Compound: GW 6471
SMILES: CCOC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)N\C(C)=C/C(=O)c1ccc(cc1)C(F)(F)F
Compound: GW 409544
SMILES: C\C(N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O)=C\C(=O)c1ccccc1
Compound: GW 0742
SMILES: Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F
Compound: GW 1929
SMILES: CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1
Compound: GW 9662
SMILES: [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc1ccccc1
Compound: CGP 52608
SMILES: CNC(=S)N\N=C1/SCC(=O)N1CC=C
Compound: GW 3965
SMILES: OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Compound: 5,6-24(S),25-Diepoxycholesterol
SMILES: C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: GW 4064
SMILES: CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Compound: 5alpha-Androstan-3alpha-ol
SMILES: C1[C@H](C[C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](CC3)(CCC4)C)[H])[H])[H])C)[H])O
Compound: XCT 790
SMILES: COc1cc(ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F)\C=C(/C#N)C(=O)Nc1nnc(s1)C(F)(F)F
Compound: (+)-8-hydroxycalamenene
SMILES: CC(C)[C@H]1CC[C@H](C)c2c(O)cc(C)cc12
Compound: (-)-argemonine
SMILES: COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc(OC)c(OC)cc34)c2cc1OC
Compound: GSK 4716
SMILES: CC(C)c1ccc(cc1)\C=N\NC(=O)c1ccc(O)cc1
Compound: GW 0791
SMILES: CC1(C)CCC(C)(C)c2cc(ccc12)C1CCCc2oc(cc12)\C=C\C(O)=O
Compound: Octachlorocamphene
SMILES: CC1(C)C(=C)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl
Compound: Fexaramine
SMILES: COC(=O)\C=C\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1
Compound: Kni 102
SMILES: CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Compound: Kynostatin 272
SMILES: CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Compound: BILA 2185BS
SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)Sc1ccncc1
Compound: A 80987
SMILES: CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
Compound: CMN 131
SMILES: Cl.NC(=S)Cc1ccccn1
Compound: B 823-08
SMILES: COc1ccnc(CSc2nc3cc(ccc3[nH]2)C(F)(F)F)c1C
Compound: Ro 18-5364
SMILES: COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C
Compound: Myxothiazol Z
SMILES: CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(=O)OC
Compound: Leinamycin
SMILES: C[C@H]1NC(=O)C[C@@]2(CC\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c3csc1n3)S(=O)SC(=O)[C@]2(C)O
Compound: Chalcomycin
SMILES: CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)\C=C\[C@H]3O[C@@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)\C=C\[C@@H]2C)[C@@H]1O
Compound: Lankamycin
SMILES: CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H]2C)[C@@H](C)[C@H](C)O)[C@@H]1O
Compound: Mycinamicin II
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]2O[C@@H]2[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
Compound: Mycinamicin VII
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO
Compound: Mycinamicin VIII
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C
Compound: Protomycinolide IV
SMILES: CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C
Compound: Arthrofactin
SMILES: CCCCCCCC1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)O1
Compound: Vicenistatin
SMILES: CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C\C=C(C)\C\C(C)=C\C=C\CC[C@H](C)CNC(=O)\C=C\C=C\[C@@H]2C)O[C@@H]1C
Compound: aureothin
SMILES: C1=C(C=CC(=C1)/C=C(/C=C/2\CO[C@](C2)(C3=C(C(C(=C(O3)OC)C)=O)C)[H])\C)[N+]([O-])=O
Compound: Salinomycin
SMILES: CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)C3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C(O)=O
Compound: Anabaenopeptilide 90A
SMILES: CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CCc3ccc(O)cc3)NC(=O)C(NC(=O)C(CCC(N)=O)NC=O)C(C)OC1=O)C2=O
Compound: Anabaenopeptilide 90B
SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CCc3ccc(O)cc3)NC(=O)C(NC(=O)C(CCC(N)=O)NC=O)C(C)OC1=O)C2=O
Compound: Barbamide
SMILES: CO\C(C[C@H](C)C(Cl)(Cl)Cl)=C\C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1
Compound: epothilone C
SMILES: [H][C@]1(C\C=C/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)C(\C)=C\C1=CSC(C)=N1
Compound: Melithiazol A
SMILES: CO[C@@H](\C=C\c1csc(n1)C1CSC(=N1)C(C)=C)[C@@H](C)C(\OC)=C/C(=O)OC
Compound: Nostopeptolide A1
SMILES: CCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C1=O
Compound: Nostopeptolide A2
SMILES: CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C1=O
Compound: syringolin A
SMILES: CC(C)[C@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1\C=C\CCNC(=O)\C=C\[C@@H](NC1=O)C(C)C)C(O)=O
Compound: Tubulysin A
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccc(O)cc1)C(C)C
Compound: Tubulysin B
SMILES: CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccc(O)cc1)C(C)C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC
Compound: Tubulysin D
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccccc1)C(C)C
Compound: Tubulysin E
SMILES: CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccccc1)C(C)C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC
Compound: Spinosyn H
SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O
Compound: Spinosyn J
SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC
Compound: Spinosyn K
SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1OC
Compound: Spinosyn P
SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC
Compound: Phoslactomycin B
SMILES: CC[C@H]1C=CC(=O)O[C@H]1\C=C\[C@](O)(CCN)[C@@H](C[C@@H](O)\C=C/C=C\C1CCCCC1)OP(O)(O)=O
Compound: Nodularin
SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Compound: Myxochromide S1
SMILES: C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
Compound: Myxochromide S2
SMILES: CC\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
Compound: Myxochromide S3
SMILES: C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
Compound: ECO 02301
SMILES: CC(\C=C\CC\C=C\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CCCN
Compound: Pyoverdine I
SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CCCCNC1=O)NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCN=C2N1c1cc(O)c(O)cc1C=C2NC(=O)CCC(O)=O)[C@@H](C)O
Compound: coelichelin
SMILES: C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H](N)CCCN(O)C=O)C(O)=O
Compound: Lyngbyatoxin
SMILES: CC(C)C1N(C)c2ccc(c3[nH]cc(CC(CO)NC1=O)c23)C(C)(CCC=C(C)C)C=C
Compound: Triostin A
SMILES: CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)c1cnc3ccccc3n1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C
Compound: Quinomycin A
SMILES: CSC1SCC2N(C)C(=O)C(C)NC(=O)[C@@H](COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)[C@@H](COC(=O)C(C(C)C)N(C)C2=O)NC(=O)c1cnc2ccccc2n1)NC(=O)c1cnc2ccccc2n1
Compound: Nostocyclopeptide A1
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C\[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O
Compound: Nostocyclopeptide A2
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O
Compound: Nostocyclopeptide A3
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc2ccc(C)cc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O
Compound: (+)-zwittermicin A
SMILES: N[C@H](CO)[C@@H](O)C[C@H](O)[C@H](N)[C@H](O)[C@@H](O)C(=O)N[C@@H](CNC(N)=O)C(N)=O
Compound: Chivosazole A
SMILES: CO[C@H]1[C@H](OC2\C=C/C=C/c3coc(n3)C(C)C(CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(C)=C\C2C)C(C)C(O)CC(C)O)OC)O[C@H](C)[C@@H](O)[C@@H]1OC
Compound: Chivosazole B
SMILES: CO[C@H]1[C@H](OC2\C=C/C=C/c3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(C)=C\C2C)C(C)C(O)CC(C)O)O[C@H](C)[C@@H](O)[C@@H]1OC
Compound: Chivosazole C
SMILES: COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(C)=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=C/c2coc(n2)C1C)C(C)C(O)CC(C)O
Compound: Peptidoglycan(N-acetyl-D-glucosamine)
SMILES: C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CON)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O
Compound: Chivosazole D
SMILES: CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](OC2\C=C/C=C/c3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(C)=C\C2C)C(C)C(O)CC(C)O)[C@@H]1O
Compound: Chivosazole E
SMILES: CC(O)CC(O)C(C)C1OC(=O)\C=C/C=C/C=C\C(C)=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=C/c2coc(n2)C(C)C(O)CC(O)\C=C\C=C\C=C/C1C
Compound: Chivosazole F
SMILES: COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(C)=C\C(C)C(O)\C=C/C=C/c2coc(n2)C1C)C(C)C(O)CC(C)O
Compound: Patellamide A
SMILES: CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@H](NC(=O)[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C
Compound: Patellamide C
SMILES: CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C
Compound: Patellamide B
SMILES: CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C
Compound: Patellamide D
SMILES: CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C)[C@@H](C)CC
Compound: Ascidiacyclamide
SMILES: CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C)[C@@H](C)CC)C(C)C
Compound: Westiellamide
SMILES: CC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C
Compound: Methylsulfomycin I
SMILES: COC1NC(=O)c2nc(oc2C)\C(NC(=O)C(NC(=O)c2csc(n2)-c2ccc(nc2-c2nc(oc2C)C(=C)NC(=O)C(=C)NC(=O)c2nc(oc2C)\C(NC(=O)c2csc1n2)=C\C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C(C)O)=C\C(C)O
Compound: Cyanopeptolin A
SMILES: CCCCCC(=O)NC(CC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC1=O)C2=O)C(C)C
Compound: Cyanopeptolin S
SMILES: CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(O)COS(O)(=O)=O)C(C)OC1=O)C2=O
Compound: Aeruginopeptin 95A
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O
Compound: Aeruginopeptin 95B
SMILES: CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O
Compound: Aeruginopeptin 228A
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O
Compound: Aeruginopeptin 228B
SMILES: CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O
Compound: Aeruginopeptin 917S-A
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O
Compound: Aeruginopeptin 917S-B
SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O
Compound: Aeruginopeptin 917S-C
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O
Compound: Spicamycin
SMILES: CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3nc[nH]c23)OC1C(O)CO
Compound: Lienomycin
SMILES: CC1OC(OC2C\C=C(CCC=C)/CC\C=C\C(O)C(C)C(O)C(C)\C=C\C=C\C=C\C=C\C=C\CCC(=O)OC(CC(O)CC(O)CC(O)C\C=C\C(O)CC(O)CC(O)CC(=O)C2C)\C=C\CC(O)\C=C\CC(O)CCCN)C(O)C(O)C1O
Compound: Dihydroalbocycline
SMILES: CO[C@H]1\C=C\[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)CC\C=C1/C
Compound: Septacidin
SMILES: CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1C(O)CO
Compound: Dihydropicromycin
SMILES: CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC(C)C(=O)CCC1(C)O
Compound: Antibiotic TA
SMILES: CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)\C=C\C=C(COC)\CCC(O)C(O)CC(O)CNC1=O
Compound: Lankacidin C
SMILES: C[C@@H]1[C@H]2C[C@H](O)\C=C\C(C)=C\C[C@H](O)\C=C\C(C)=C\[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O
Compound: Onnamide A
SMILES: CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(=O)NC(CCCNC(N)=N)C(O)=O)C1(C)C
Compound: SW 163C
SMILES: CC1CC11N(C)C(=O)C2CSSCC(N(C)C(=O)C(C)NC(=O)C(COC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C
Compound: Coronafacic acid
SMILES: CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(O)=O
Compound: Halstoctacosanolide A
SMILES: CCC(O)C(C)C(O)CC(O)C(O)\C=C(/C)CC(C)C1CC(O)C(C)\C=C\C=C\CC(C)C(=O)CC2CCC(C)C(O)(C\C=C(C)/C=C(C)/C(O)C(=O)\C=C(C)\C(=O)O1)O2
Compound: DIBOA-glucoside
SMILES: OC[C@H]1O[C@@H](OC2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 4alpha-Methylfecosterol
SMILES: CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3
Compound: 5,7,24(28)-Ergostatrienol
SMILES: CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Compound: 5-Dehydroavenasterol
SMILES: C\C=C(\CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C
Compound: 19-epi-Ajmalicine
SMILES: COC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Compound: Soraphen O
SMILES: CCC(=O)C[C@H](O)[C@H](CCCC[C@@H](O)c1ccccc1)OC
Compound: micafungin sodium
SMILES: [Na+].CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS([O-])(=O)=O)c1)[C@H](O)CC(N)=O
Compound: Rimocidine
SMILES: CCC[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O
Compound: CE-108
SMILES: CC[C@H]1[C@H](O)CC(=O)CCC[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC1=O)O2)C(O)=O
Compound: Progeldanamycin
SMILES: CO[C@H]1CC\C=C(C)\C(=O)Nc2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)C(C)\C=C(C)\[C@@H]1O)c2
Compound: Cephabacin F3
SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CC(=O)OCC1=C(N2[C@H](SC1)[C@](NC=O)(NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O
Compound: A28086B
SMILES: CC[C@H]([C@@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)C4CC[C@](O)(CC)[C@H](C)O4)C(=O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C)C(O)=O
Compound: Lipomycin
SMILES: CC(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)\C=C(C)\C=C\C=C\C=C\C=C\C(=O)C1=C(O)C(CCC(O)=O)N(C)C1=O
Compound: Isomigrastatin
SMILES: CO[C@H]1\C=C\CC\C=C\C(=O)O[C@H]([C@@H](C)[C@@H]1O)C(\C)=C\[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1
Compound: X-206
SMILES: CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@H]2CC[C@H](C)[C@H](O2)[C@@H](C)C(O)=O)[C@@H](C)C[C@H]1C
Compound: Angiotensin IV
SMILES: [C@@H]1(N(CCC1)C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)C(C)C)=O)CC2=CC=C(C=C2)O)=O)[C@H](CC)C)=O)CC3=CN=CN3)=O)C(N[C@@H](CC4=CC=CC=C4)C(O)=O)=O
Compound: angiotensin (1-9)
SMILES: [C@H](NC([C@H](CC(O)=O)N)=O)(CCCNC(N)=N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(O)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC=5C=CC(=CC5)O)=O)C(C)C)=O
Compound: apelin-13
SMILES: N(C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](C(=O)O)CC=5C=CC=CC5
Compound: 1'-hydroxy-gamma-carotene
SMILES: C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)C(CCCC1C)(C)C
Compound: 1'-hydroxytorulene
SMILES: C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(C)(O)C)\C)\C)\C)/C)/C)C(CCCC1C)(C)C
Compound: 1'-Hydroxy-gamma-carotene glucoside
SMILES: C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: kinetensin
SMILES: C([C@H](CC(C)C)NC([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=N)N)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@H]([C@H](CC)C)N)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)=O)(=O)O
Compound: Anhydrorhodovibrin
SMILES: COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C
Compound: Rhodovibrin
SMILES: COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O
Compound: Hydroxyspirilloxanthin
SMILES: COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O
Compound: 3,4-Dihydroanhydrorhodovibrin
SMILES: COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C
Compound: 3',4'-Dihydrorhodovibrin
SMILES: COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O
Compound: 3,4,3',4'-Tetrahydrospirilloxanthin
SMILES: COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)OC
Compound: Hydroxyspheroidene
SMILES: COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O
Compound: Hydroxyspheroidenone
SMILES: COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O
Compound: 1',2'-Dihydro-gamma-carotene
SMILES: CC(C)CCC\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\C1=C(C)CCCC1(C)C
Compound: chlorobactene
SMILES: C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C(=CC=C(C1C)C)C
Compound: 1',2'-Dihydrochlorobactene
SMILES: CC(C)CCC\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\c1c(C)ccc(C)c1C
Compound: Hydroxychlorobactene
SMILES: C\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C
Compound: HA peptide
SMILES: CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(O)=O
Compound: Hydroxychlorobactene glucoside
SMILES: C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C
Compound: Myxol
SMILES: CC(\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Compound: L-Gulose 1-phosphate
SMILES: OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
Compound: GDP-L-gulose
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)C1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
Compound: Leucokinin I
SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
Compound: 4-Ketomyxol
SMILES: CC(\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
Compound: 4-Hydroxymyxol
SMILES: CC(\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O)[C@@H](O)CC1(C)C
Compound: Deoxymyxol
SMILES: CC(\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)
SMILES: CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O
Compound: (3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)
SMILES: CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O
Compound: (2'S)-Deoxymyxol 2'-alpha-L-fucoside
SMILES: C[C@@H]1O[C@@H](O[C@@H](\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (3R,2'S)-Myxol 2'-alpha-L-fucoside
SMILES: C[C@@H]1O[C@@H](O[C@@H](\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside
SMILES: C[C@@H]1O[C@@H](O[C@@H](\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: Isorenieratene
SMILES: CC(\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C
Compound: 19-epi-Cathenamine
SMILES: COC(=O)C1=CO[C@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Compound: Thermocryptoxanthin-11
SMILES: C=1(C(C[C@@H](CC1C)OC2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)CCCCCCCC(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=3C(CCCC3C)(C)C)\C)\C)/C)/C
Compound: Thermocryptoxanthin-13
SMILES: C=1(C(C[C@@H](CC1C)OC2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)CCCCCCCCCC(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=3C(CCCC3C)(C)C)\C)\C)/C)/C
Compound: Thermocryptoxanthin-15
SMILES: C=1(C(C[C@@H](CC1C)OC2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)CCCCCCCCCCCC(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=3C(CCCC3C)(C)C)\C)\C)/C)/C
Compound: Thermozeaxanthin-13
SMILES: C=1(C(C[C@@H](CC1C)OC2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)CCCCCCCCCC(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=3C(C[C@@H](CC3C)O)(C)C)\C)\C)/C)/C
Compound: Thermozeaxanthin-15
SMILES: C=1(C(C[C@@H](CC1C)OC2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)CCCCCCCCCCCC(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=3C(C[C@@H](CC3C)O)(C)C)\C)\C)/C)/C
Compound: Thermozeaxanthin-17
SMILES: C=1(C(C[C@@H](CC1C)OC2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)CCCCCCCCCCCCCC(C)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=3C(C[C@@H](CC3C)O)(C)C)\C)\C)/C)/C
Compound: Thermobiszeaxanthin-13-13
SMILES: C1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCCCCC(C)C)O[C@H]2CC(C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=3C(C[C@@H](CC3C)OC4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)CCCCCCCCCC(C)C)(C)C)/C)/C)\C)\C)=C(C2)C)(C)C
Compound: pergolide mesylate
SMILES: CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC
Compound: Thermobiszeaxanthin-13-15
SMILES: C1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCCCCCCC(C)C)O[C@H]2CC(C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=3C(C[C@@H](CC3C)OC4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)CCCCCCCCCC(C)C)(C)C)/C)/C)\C)\C)=C(C2)C)(C)C
Compound: Thermobiszeaxanthin-15-15
SMILES: C1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCCCCCCC(C)C)O[C@H]2CC(C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=3C(C[C@@H](CC3C)OC4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)CCCCCCCCCCCC(C)C)(C)C)/C)/C)\C)\C)=C(C2)C)(C)C
Compound: 3'-hydroxyechinenone
SMILES: C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C
Compound: 3-Hydroxyechinenone
SMILES: CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C
Compound: Phoenicoxanthin
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
Compound: adonixanthin
SMILES: C=1(C(C[C@@H](C(C1C)=O)O)(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](CC2C)O)(C)C)\C)\C)/C)/C
Compound: 3-Methyl-1-hydroxybutyl-ThPP
SMILES: CC(C)CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
Compound: 2-Methyl-1-hydroxybutyl-ThPP
SMILES: CC[C@H](C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
Compound: Potassium 2,6-dihydroxytriazinecarboxylate
SMILES: [K+].[O-]C(=O)c1nc(=O)[nH]c(=O)[nH]1
Compound: T-kinin
SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Compound: perindopril
SMILES: [H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC
Compound: somatostatin-28
SMILES: O=C([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C)CC(=O)N)CO)CC(=O)N)N1[C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@@H](CCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H]3C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)O)CSSC3)=O)CO)[C@@H](C)O)CC4=CC=CC=C4)[C@@H](C)O)CCCCN)=O)CC=5C6=C(NC5)C=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8)=O)CC(N)=O)=O)CCCCN)=O)C)C)CCSC)C
Compound: perindopril erbumine
SMILES: CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(=O)OCC
Compound: Met-enkephalin-Arg-Phe
SMILES: CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
Compound: nociceptin
SMILES: C([C@@H](N)CC=1C=CC=CC1)(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(=O)N)C)=O)CC(C)C)=O)CCCCN)CCCNC(=N)N)=O)C)CO)CCCCN)CCCNC(=N)N)C)[C@@H](C)O)CC=2C=CC=CC2
Compound: perphenazine
SMILES: OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1
Compound: perseitol
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Compound: petasin
SMILES: C\C=C(\C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(C)[C@H]1C)C(C)=C
Compound: substance P
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Compound: Petasitenine
SMILES: C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O
Compound: Neurokinin A
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)O)C(C)C)C(N)=O
Compound: Neurokinin B
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
Compound: peucedanin
SMILES: COc1c(oc2cc3oc(=O)ccc3cc12)C(C)C
Compound: Peucenidin
SMILES: CC(=O)O[C@H]1[C@H](Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)C=C(C)C
Compound: Glycosyl-4,4'-diaponeurosporenoate
SMILES: CC(C)=CCC\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@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 2,6-Dihydroxy-N-methylmyosmine
SMILES: CN1CCC=C1c1ccc(O)nc1O
Compound: Blue pigment
SMILES: OC1=C/C(C(=O)NC1=O)=C1/C=C(O)C(=O)NC1=O
Compound: (9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: Pfaffic acid
SMILES: C[C@@]12CC[C@]3([C@@H](C1)C1=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)C[C@@H]23)C(O)=O
Compound: beta-2,3,4,5,6-Pentachlorocyclohexanol
SMILES: O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
Compound: beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol
SMILES: O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](O)[C@@H](Cl)[C@@H]1Cl
Compound: L-Ascorbate 6-phosphate
SMILES: OC(COP(O)(O)=O)[C@H]1OC(=O)C(O)=C1O
Compound: 7-hydroxy-2',4',5'-trimethoxyisoflavone
SMILES: COc1cc(OC)c(cc1OC)-c1coc2cc(O)ccc2c1=O
Compound: Pfaffoside A
SMILES: C[C@@]12CC[C@]3([C@@H](C1)C1=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)C[C@@H]23)C(O)=O
Compound: 9-Demethylmunduserone
SMILES: COc1cc2OCC3Oc4cc(O)ccc4C(=O)C3c2cc1OC
Compound: malonyldaidzin
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H]1O
Compound: malonylgenistin
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H]1O
Compound: glycitin
SMILES: COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O
Compound: malonylglycitin
SMILES: COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O
Compound: Anthracene cis-1,2-dihydrodiol
SMILES: O[C@H]1C=Cc2cc3ccccc3cc2[C@H]1O
Compound: 1,2-Anthracenediol
SMILES: Oc1ccc2cc3ccccc3cc2c1O
Compound: Anthracene-9,10-dihydrodiol
SMILES: OC1c2ccccc2C(O)c2ccccc12
Compound: 9,10-Dihydroxyanthracene
SMILES: Oc1c2ccccc2c(O)c2ccccc12
Compound: 1-Methoxy-2-hydroxyanthracene
SMILES: COc1c(O)ccc2cc3ccccc3cc12
Compound: Phaeantharine
SMILES: COc1ccc(Cc2[n+](C)ccc3cc(OC)c(OC)cc23)cc1Oc1ccc(Cc2[n+](C)ccc3cc(OC)c(OC)cc23)cc1
Compound: 3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid
SMILES: OC(=O)\C=C\c1cc2ccccc2cc1C(O)=O
Compound: 4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid
SMILES: OC(=O)C(=O)\C=C\c1cc2ccccc2cc1O
Compound: 6,7-Benzocoumarin
SMILES: O=c1ccc2cc3ccccc3cc2o1
Compound: 3-Hydroxy-2-naphthoate
SMILES: OC(=O)c1cc2ccccc2cc1O
Compound: 3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate
SMILES: OC(=O)\C=c1ccccc\1=C/C(=O)C(O)=O
Compound: 1,2-Dihydrophthalic acid
SMILES: OC(=O)C1C=CC=CC1C(O)=O
Compound: formononetin 7-O-glucoside-6''-O-malonate
SMILES: C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(CC(O)=O)=O
Compound: Phalaenopsine T
SMILES: COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC[C@H]1CCN2CCC[C@@H]12
Compound: (-)-Medicocarpin
SMILES: COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1
Compound: Medicarpin 3-O-glucoside-6'-malonate
SMILES: COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1
Compound: (-)-vestitol
SMILES: COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1
Compound: 2',7-dihydroxy-4',5'-methylenedioxyisoflavone
SMILES: Oc1ccc2c(c1)occ(-c1cc3OCOc3cc1O)c2=O
Compound: (+)-Sophorol
SMILES: Oc1ccc2C(=O)[C@H](COc2c1)c1cc2OCOc2cc1O
Compound: (-)-Sophorol
SMILES: Oc1ccc2C(=O)[C@@H](COc2c1)c1cc2OCOc2cc1O
Compound: (-)-Maackiain-3-O-glucosyl-6''-O-malonate
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@H]1O
Compound: 2,6,7,4'-tetrahydroxyisoflavanone
SMILES: OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1
Compound: phalloidin
SMILES: [H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2
Compound: (22R,23R)-22,23-dihydroxycampesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C
Compound: (22R,23R)-22,23-dihydroxycampest-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C
Compound: 1-Hydro-1,1a-dihydroxy-9-fluorenone
SMILES: O[C@@H]1C=CC=C2c3ccccc3C(=O)[C@@]12O
Compound: 2,3-Dihydroxy-2'-carboxybiphenyl
SMILES: OC(=O)c1ccccc1-c1cccc(O)c1O
Compound: 2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate
SMILES: OC(=O)C(\O)=C/C=C\C(=O)c1ccccc1C(O)=O
Compound: N-Acetylgalactosamine 4-sulfate
SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O
Compound: 3-Chloro-2-hydroxymuconic semialdehyde
SMILES: OC(=O)C(\O)=C(Cl)/C=C\C=O
Compound: phantomolin
SMILES: [H][C@@]12O[C@@](OCC)(\C=C(C)/C[C@H](OC(=O)C(C)=C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C
Compound: Cyclopropanecarboxyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1CC1
Compound: Rhodopinal
SMILES: CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C=O)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O
Compound: (2S,2'S)-Oscillol
SMILES: CC(\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O
Compound: (2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside)
SMILES: C[C@@H]1O[C@@H](O[C@@H](\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: R.g.-Keto I
SMILES: COC(C)(C)CCC(=O)C(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C
Compound: R.g.-Keto III
SMILES: COC(C)(C)CCC(=O)C(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)CCC(C)(C)OC
Compound: Thiothece-474
SMILES: COC(C)(C)CCC(=O)C(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Compound: Okenone
SMILES: COC(C)(C)CCC(=O)C(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(C)c(C)c1C
Compound: Thiobenzamide
SMILES: NC(=S)c1ccccc1
Compound: Caloxanthin
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C
Compound: Thiobenzamide S-oxide
SMILES: NC(=S=O)c1ccccc1
Compound: Nostoxanthin
SMILES: CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C
Compound: Thiobenzamide S,S-dioxide
SMILES: OS(=O)C(=N)c1ccccc1
Compound: D-Thevetose
SMILES: CO[C@H]1[C@H](O)[C@@H](C)OC(O)[C@@H]1O
Compound: Pelargonidin 3-O-3'',6''-O-dimalonylglucoside
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)CC(O)=O
Compound: Cyanidin 3-O-3'',6''-O-dimalonylglucoside
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1OC(=O)CC(O)=O
Compound: Delphinidin 3-O-3'',6''-O-dimalonylglucoside
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1OC(=O)CC(O)=O
Compound: 7,8-dihydro-beta-carotene
SMILES: C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Compound: Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1
Compound: Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside
SMILES: COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: Phaseolic acid
SMILES: OC(=O)C[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Compound: Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1
Compound: Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside
SMILES: COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside
SMILES: COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O
Compound: Cyanidin 5-O-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(c(O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Malonylshisonin
SMILES: O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
Compound: Ternatin A1
SMILES: OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4ccc(\C=C\C(=O)OC[C@H]5O[C@@H](Oc6cc(cc(O[C@@H]7O[C@H](COC(=O)\C=C\c8ccc(O[C@@H]9O[C@H](COC(=O)\C=C\c%10ccc(O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)cc%10)[C@@H](O)[C@H](O)[C@H]9O)cc8)[C@@H](O)[C@H](O)[C@H]7O)c6O)-c6[o+]c7cc(O)cc(O)c7cc6O[C@@H]6O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Cyanidin 3-O-sophoroside
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Delphinidin 3-O-sophoroside
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Delphinidin 3-glucoside 5-caffoyl-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Tulipanin
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: etherolenic acid
SMILES: CC\C=C/C=C/O\C=C\C=C/CCCCCCCC(O)=O
Compound: 3,6-Nonadienal
SMILES: CC\C=C/C\C=C/CC=O
Compound: 9,10-EOT
SMILES: CC\C=C/C\C=C/C=C1\OC1CCCCCCCC(O)=O
Compound: 10-OPDA
SMILES: CC\C=C/C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(O)=O
Compound: 9(S)-HOTrE
SMILES: C(CCCC(O)=O)CCC[C@@H](/C=C/C=C\C/C=C\CC)O
Compound: OPC8-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: trans-2-Enoyl-OPC8-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: 3-Hydroxy-OPC8-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: 3-Oxo-OPC8-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: trans-2-Enoyl-OPC6-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: 3-Hydroxy-OPC6-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: 3-Oxo-OPC6-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: OPC4-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: trans-2-Enoyl-OPC4-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: 3-Hydroxy-OPC4-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O
Compound: 3-Oxo-OPC4-CoA
SMILES: CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O