MonarchInit/C3PO huggingface dataset:
Compound: Taurochenodeoxycholate-7-sulfate
SMILES: S(O[C@H]1C2C3[C@@]([C@](CC3)([C@@H](CCC(=O)NCCS([O-])(=O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C)([O-])(=O)=O.[Na+].[Na+]
Compound: (-)-Linderol A
SMILES: O1[C@@]2([C@@]([C@H](CC[C@]2(O)C)CCC)(C=3C1=C(C(O)=CC3OC)C(=O)/C=C/C4=CC=CC=C4)[H])[H]
Compound: ent-16-J1-PhytoP
SMILES: O=C1[C@H]([C@@H](CCCCCCCC(O)=O)C=C1)/C=C/[C@H](O)CC
Compound: 17-beta-Estradiol glucuronide
SMILES: O([C@@H]1[C@@]2(C(C3C(CC2)C4=C(CC3)C=C(O)C=C4)CC1)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
Compound: 14,15-EE-5(Z)-E
SMILES: O1C(C1CCCCC)CCCCCCCC=CCCCC(O)=O
Compound: 5alpha,9alpha-epidioxy-cholesta-6,8(14)-dien-3beta-ol
SMILES: O1O[C@]23[C@@]([C@@]14C(=C5[C@@]([C@](CC5)([C@@H](CCCC(C)C)C)[H])(CC4)C)C=C2)(CC[C@H](O)C3)C
Compound: 7-Hydroxyflavanone beta-D-glucopyranoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=CC=C4)CO
Compound: Luteolin 7-(3'''-acetylapiosyl-(1->2)-xyloside)
SMILES: O([C@@H]1OCC(OC(=O)C)(C1O)CO)C2[C@@H](O)[C@H](O)CO[C@H]2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5
Compound: PIM1(18:2(9Z,12Z)/18:1(9Z))
SMILES: P(O[C@H]1[C@H](O[C@H]2OC([C@@H](O)C(O)[C@H]2O)CO)C(O)[C@H](O)C(O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O
Compound: 8-Hydroxygalangin 3-methyl ether 8-methylbutyrate
SMILES: O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2OC(=O)C(CC)C
Compound: Antiarone A
SMILES: O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C1=CC3=C(CC=C(C)C)C(O)=C(O)C=C3
Compound: 7-beta-Hydroxy-delta-9-THC
SMILES: O1C(C2C(C=3C1=CC(=CC3O)CCCCC)C=C(C[C@@H]2O)C)(C)C
Compound: 7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILES: O=C1C2C(CC(C1)C(=C2)C)C(C)C
Compound: 4,2',4'-Trihydroxy-3-methoxydihydrochalcone
SMILES: O(C=1C=C(CCC(=O)C2=C(O)C=C(O)C=C2)C=CC1O)C
Compound: NORCANTHARIDIN
SMILES: O1C2C3C(C1CC2)C(OC3=O)=O
Compound: 6-endo-Hydroxyfenchone
SMILES: O[C@H]1[C@@]2(C[C@@](C(C2=O)(C)C)(C1)[H])C
Compound: Quercetin 3-glucuronide-7-rutinoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@@H](O)C(O)C4O)C(O)=O)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)C(O)C6O)C
Compound: 1-(O-alpha-D-glucopyranosyl)-(1,3R,27S,29R)-triacontanetetrol
SMILES: O1C([C@@H](O)C(O)[C@H](O)[C@H]1OCC[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C)CO
Compound: 6-C-Methylkaempferol 3-glucoside
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(C(O)=C3)C)C4=CC=C(O)C=C4)CO
Compound: 1-O-(2R-methoxy-4Z-tetradecenyl)-sn-glycerol
SMILES: O(C[C@H](OC)C/C=C\CCCCCCCCC)C[C@@H](O)CO
Compound: Hispidulin 7-(6''-E-p-Coumaroylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: 4-O-beta-D-Galactopyranosyl-D-xylose
SMILES: O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](O)[C@@H](O)C=O)CO)CO
Compound: Linderachalcone
SMILES: OC1=C([C@@]2([C@H](CCC(=C2)C)C(C)C)[H])C(O)=CC(O)=C1C(=O)/C=C/C3=CC=CC=C3
Compound: Taprostene
SMILES: O/1[C@@]2([C@@]([C@H]([C@H](O)C2)/C=C/[C@@H](O)C3CCCCC3)(C\C1=C\C4=CC(=CC=C4)C(O)=O)[H])[H]
Compound: Longicaudatin
SMILES: O1C=2C(C=C1C=3C=C(C=CC3O)C(OC)=O)=C(OC)C=C(O)C2C(=O)CCC4=CC=CC=C4
Compound: 3',4'-Dihydroxy-5,7-dimethoxyflavan
SMILES: O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC(O)=C(O)C=C3
Compound: Floionolic acid
SMILES: O[C@@H]([C@H](O)CCCCCCCC(O)=O)CCCCCCCCO
Compound: Hydroxymelphalan
SMILES: ClCCN(C1=CC=C(C[C@H](N)C(O)=O)C=C1)CCO
Compound: 12-Keto-9Z,13Z,15Z-octadecatrienoic acid
SMILES: OC(=O)CCCCCCC/C=C\CC(=O)/C=C/C=C\CC
Compound: Ikarisoside C
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: CEDRELONE
SMILES: O1[C@@]23[C@]([C@@H](C[C@@]12[H])C=4C=COC4)(CC[C@]5([C@]3(C(=O)C(O)=C6[C@]5(C)C=CC(=O)C6(C)C)C)[H])C
Compound: Bis(5-hydroxynoracronycine)
SMILES: O1C(CC(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC=C4O)C)C5=C6OC(C=CC6=C7N(C8=C(C(=O)C7=C5O)C=CC=C8O)C)(C)C)(C)C
Compound: 4-Methylcatechol 1-glucuronide
SMILES: O1[C@H](C(O)[C@@H](O)C(O)[C@H]1OC2=C(O)C=C(C=C2)C)C(O)=O
Compound: Acolongifloriside K
SMILES: O[C@@]12C3C([C@@]4([C@](O)(CC3)C[C@@H](O[C@H]5OC([C@H](O)C(O)C5O)C)C[C@H]4O)CO)[C@H](O)C[C@@]1([C@H](CC2)C=6COC(=O)C6)C
Compound: 6E,8E,14Z-Hexadecatriene-10,12-diynoic acid
SMILES: OC(=O)CCCC/C=C/C=C/C#CC#C/C=C\C
Compound: 4-Isopropylphenylacetaldehyde
SMILES: O=CCC1=CC=C(C(C)C)C=C1
Compound: 5,7-Dihydroxy-3-methoxy-4'-prenyloxyflavone
SMILES: O1C(C2=CC=C(OCC=C(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O
Compound: methyl 8-hydroperoxy-5,9,11,14,17-eicosapentaenoate
SMILES: O(O)C(C/C=C\CCCC(OC)=O)/C=C/C=C\C/C=C\C/C=C\CC
Compound: Austalide D
SMILES: O1[C@]23[C@@]([C@@]4([C@@](OC5=C(C4)C(OC)=C6C(=C5C)COC6=O)(C[C@H]2O)C)[H])([C@H](OC(=O)C)C[C@@]1(OC3(C)C)OC)C
Compound: 6-Valerene-11-ol
SMILES: OC(\C=C/1\[C@]2([C@@]([C@H](CC1)C)(CC[C@@H]2C)[H])[H])(C)C
Compound: Isorhamnetin 3-(4'''-p-coumarylrobinobioside)
SMILES: O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](OC(=O)/C=C/C6=CC=C(O)C=C6)[C@H](O)C5O)C
Compound: 16-D1c-PhytoP
SMILES: O[C@@H]1[C@@H]([C@@H](C(=O)C1)/C=C/[C@@H](O)CC)CCCCCCCC(O)=O
Compound: 4'-Methylisoscutellarein 8-(2''-sulfoglucoside)
SMILES: S(OC1C(O)C(O)C(OC1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)CO)(O)(=O)=O
Compound: 5,4'-Dimethyl-6-hydroxyluteolinidin
SMILES: [O+]=1C=2C(C(OC)=C(O)C(O)C2)C=CC1C3=CC(O)=C(OC)C=C3
Compound: 1,8-Heptadecadiene-4,6-diyne-3,10-diol
SMILES: OC(CCCCCCC)/C=C/C#CC#CC(O)C=C
Compound: Syringetin 3-(6'''-acetylglucosyl)(1->3)-galactoside
SMILES: O(C1[C@@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@@H]1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C
Compound: Luteolin 4'-methyl ether 7-(6''-malonylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)COC(=O)CC(O)=O
Compound: (3R)-7,2',3'-Trihydroxy-4'-methoxyisoflavanone
SMILES: O1C[C@@](C2=C(O)C(O)=C(OC)C=C2)(C(=O)C3=C1C=C(O)C=C3)[H]
Compound: 5,7-Dihydroxy-4'-methoxy-8-C-prenylflavanone
SMILES: O1C(CC(=O)C=2C1=C(CC=C(C)C)C(O)=CC2O)C3=CC=C(OC)C=C3
Compound: N-linolenoyl dopamine
SMILES: O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: O([C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 1-(O-alpha-D-glucopyranosyl)-27-keto-(1,3R,29R)-triacontanetriol
SMILES: O1C([C@@H](O)C(O)[C@H](O)[C@H]1OCC[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)C)CO
Compound: PI(14:0/15:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)=O
Compound: Rhodin G7
SMILES: OC(=O)CCC1C(C=2NC1=C(C3=NC(C(=C3C(O)=O)C)=CC=4N=C(C=C5N=C(C2)C(=C5C=C)C)/C(/C4CC)=C\O)CC(O)=O)C
Compound: Enokipodin B
SMILES: O=C1C([C@](CC1)(C=2C(=O)C=C(C(=O)C2)C)C)(C)C
Compound: 2-(3-Phenylpropyl)tetrahydrofuran
SMILES: O1C(CCC1)CCCC2=CC=CC=C2
Compound: 7-epi-7-J4-NeuroP
SMILES: O=C1[C@H]([C@H](C=C1)/C=C/[C@H](O)C/C=C\CCC(O)=O)C/C=C\C/C=C\CC
Compound: Desmethylazelastine
SMILES: ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C=4C2=CC=CC4)C=C1
Compound: 2,3,5,6,8,8a-Hexahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one
SMILES: O1C2(C(C(CC(=O)C2)(C)C)=CCC1C)C
Compound: 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
SMILES: O1/C(/C2CC=CC=C2C1=O)=C/C(C)C
Compound: 1,2,3,4-tetrahydro-2,5,8-trimethyl naphthalene
SMILES: C1(CCC=2C(C1)=C(C=CC2C)C)C
Compound: (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
SMILES: O1C(CCC2=C1C=CC(O)=C2)(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C
Compound: methyl 9-hydroperoxy-5,7,11,14,17-eicosapentaenoate
SMILES: O(O)C(C/C=C\C/C=C\C/C=C\CC)/C=C/C=C\CCCC(OC)=O
Compound: 6-Hydroxy-alpha-methyl-2-naphthalenepropanol
SMILES: OC(CCC1=CC2=C(C=C1)C=C(O)C=C2)C
Compound: methyl 6-hydroperoxy-4,8,11,14,17-eicosapentaenoate
SMILES: O(O)C(C/C=C\C/C=C\C/C=C\C/C=C\CC)/C=C\CCC(OC)=O
Compound: Carbaprostacyclin methyl ester
SMILES: O[C@H]1[C@@H]([C@@]2([C@](C1)(C\C(\C2)=C/CCCC(OC)=O)[H])[H])/C=C/[C@@H](O)CCCCC
Compound: 3'-Hydroxy-5,7,4'-trimethoxy-8-C-methylflavanone
SMILES: O1C(CC(=O)C=2C1=C(C(OC)=CC2OC)C)C3=CC(O)=C(OC)C=C3
Compound: 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone
SMILES: O=C1CCC2CCC(=CC2=C1)C
Compound: (4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one
SMILES: O(C1CC(C/2C(C1=C)CC(=O)\C2=C\C)C(C)C)C(=O)/C=C(/CC)\C
Compound: 4-Ketonostoxanthin
SMILES: O[C@@H]1C(C(=C(C[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=2C([C@@H](O)[C@@H](O)C(=O)C2C)(C)C)/C)/C)(C)C
Compound: 16-epi-16-E1t-PhytoP
SMILES: O[C@H]1[C@@H]([C@H](CCCCCCCC(O)=O)C(=O)C1)/C=C/[C@H](O)CC
Compound: 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC2=C3C(=C(C=C2)C)COC3=O)COC4OCC(O)C(O)C4O
Compound: Idarubicinol
SMILES: O([C@H]1C[C@@](O)(CC2=C1C(O)=C3C(=C2O)C(=O)C=4C(C3=O)=CC=CC4)[C@@H](O)C)[C@@H]5O[C@H]([C@@H](O)[C@@H](N)C5)C
Compound: Coproporphyrin II
SMILES: OC(=O)CCC1=C(C=2NC1=CC3=NC(C(=C3CCC(O)=O)C)=CC4=NC(C(=C4C)CCC(O)=O)=CC=5NC(=C(C5CCC(O)=O)C)C2)C
Compound: 6,7-Dihydroxy-5-methoxyflavanone 7-O-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(OC)C2O)C4=CC=CC=C4)CO
Compound: DESACETYL (7)KHIVORINIC ACID, METHYL ESTER
SMILES: O1C23[C@]4(C([C@@]5(C(C[C@H]4O)C([C@H](OC(=O)C)C[C@@H]5OC(=O)C)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C(OC)=O)C)C
Compound: 3alpha-Hydroxy-11,12-dioxo-5beta-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1=O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Kushenol W
SMILES: O1C(CC(=O)C=2C1=C(CC=C(C)C)C(O)=CC2O)C=3C(O)=CC(O)=C(OC)C3
Compound: (+/-)14(15)-EET Ethanolamide
SMILES: O1[C@@H]([C@@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO)CCCCC
Compound: tetrahydroanabasine(1+)
SMILES: C1(C2CCCC[NH2+]2)CCCN=C1
Compound: ammodendrine(1+)
SMILES: C=1(C2CCCC[NH2+]2)CCCN(C1)C(=O)C
Compound: 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
SMILES: [H]C(=CC([H])=C(O)C(O)=O)C(=O)C1=CC=CC=C1N
Compound: lynenic acid
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O
Compound: 1,3-tetradecanediol
SMILES: CCCCCCCCCCCC(O)CCO
Compound: 1,4-tetradecanediol
SMILES: CCCCCCCCCCC(O)CCCO
Compound: 1,5-tetradecanediol
SMILES: CCCCCCCCCC(O)CCCCO
Compound: 1,6-tetradecanediol
SMILES: CCCCCCCCC(O)CCCCCO
Compound: 1,8-tetradecanediol
SMILES: CCCCCCC(O)CCCCCCCO
Compound: Neonatic acid
SMILES: OC(CCCCCCCCCCCCCC/C=C\CCCCCCCCC)=O
Compound: Matereic acid
SMILES: C(CCCCCCCCCCCCCCCC/C=C\CC)CCCCC(O)=O
Compound: Patroneic acid
SMILES: OC(CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCC)=O
Compound: Lavoisieric acid
SMILES: C(CCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCC)(O)=O
Compound: 5-(3,3-dimethylguanidino)-2-oxopentanoate
SMILES: C(NC(=[NH2+])N(C)C)CCC(C(=O)[O-])=O
Compound: Orbonaic acid
SMILES: OC(CCC/C=C\C/C=C\CCCCCCCCCC)=O
Compound: Bergstromic acid
SMILES: OC(CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: Samuelssonic acid
SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC(O)=O
Compound: Vaneic acid
SMILES: CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC(O)=O
Compound: Yamanakanic acid
SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCC(O)=O
Compound: Coreynic acid
SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCC(O)=O
Compound: N(omega),N('omega)-dimethyl-L-argininium(1+)
SMILES: C(N/C(=[NH+]/C)/NC)CC[C@@H](C(=O)[O-])[NH3+]
Compound: Capecchic acid
SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(O)=O
Compound: 5-(3,3'-dimethylguanidino)-2-oxopentanoate
SMILES: C(N/C(=[NH+]\C)/NC)CCC(C(=O)[O-])=O
Compound: Bukeic acid
SMILES: CCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC(O)=O
Compound: Progigneic acid
SMILES: OC(CCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCC)=O
Compound: Nativitatic acid
SMILES: OC(CCCCCCCCCCCCCC/C=C\C/C=C\CCCCCC)=O
Compound: 5-(3-methylguanidino)-2-oxopentanoate
SMILES: C(NC(=[NH2+])NC)CCC(C(=O)[O-])=O
Compound: Prenateic acid
SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCCCCC(O)=O
Compound: Feteic acid
SMILES: OC(CCCCCCCCCC/C=C\C/C=C\CCCCCC)=O
Compound: Dermateic acid
SMILES: CCCCCCCCC/C=C\C/C=C\CCCCCC(O)=O
Compound: Fredricksonic acid
SMILES: CCCCCCCCCCCCC/C=C\CCCCCCC(O)=O
Compound: Dyerbergeic acid
SMILES: CCCCCCCCCCCCC/C=C\CCCCCC(O)=O
Compound: (14Z)-hexadecenoic acid
SMILES: C\C=C/CCCCCCCCCCCCC(O)=O
Compound: Criegeenic acid
SMILES: OC(CCCCCCCCCC/C=C\CCC)=O
Compound: (2S)-2-hydroxy-3-phenylpropanenitrile
SMILES: C1(=CC=CC=C1)C[C@H](O)C#N
Compound: (2S)-2-hydroxy-4-phenylbutanenitrile
SMILES: C1=CC=CC=C1CC[C@@H](C#N)O
Compound: (2S,3E)-2-hydroxy-4-phenylbut-3-enenitrile
SMILES: C1=CC=CC=C1/C=C/[C@@H](C#N)O
Compound: (2S)-2-hydroxy-2-(2-methoxyphenyl)acetonitrile
SMILES: C=1C(=C([C@@H](C#N)O)C=CC1)OC
Compound: (2S)-2-hydroxy-2-(3-methoxyphenyl)acetonitrile
SMILES: C=1(C=C([C@@H](C#N)O)C=CC1)OC
Compound: (2S)-2-hydroxy-2-(4-methoxyphenyl)acetonitrile
SMILES: C=1C=C([C@@H](C#N)O)C=CC1OC
Compound: (2R)-2-(furan-2-yl)-2-hydroxyacetonitrile
SMILES: C=1C=COC1[C@H](O)C#N
Compound: (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate
SMILES: CC1=CC(=O)C(CC([O-])=O)C1(C)C
Compound: Morpholine (4-methoxyphenyl)(morpholino)phosphinodithioate
SMILES: S(P(=S)(N1C(C(OC(C1([H])[H])([H])[H])([H])[H])([H])[H])C2=C(C(=C(OC([H])([H])[H])C(=C2[H])[H])[H])[H])[H].O1C(C(N(C(C1([H])[H])([H])[H])[H])([H])[H])([H])[H]
Compound: UDP-D-glucuronic acid
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O
Compound: (2R)-2-hydroxy-2-(thiophen-2-yl)acetonitrile
SMILES: C=1C=CSC1[C@H](O)C#N
Compound: (2S)-2-hydroxy-2-(thiophen-3-yl)acetonitrile
SMILES: C=1(C=CSC1)[C@H](O)C#N
Compound: alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine 6-sulfate(3-)
SMILES: OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)O)O)O)NC(=O)C
Compound: alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine 6-sulfate(2-)
SMILES: OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O)O)O)NC(=O)C
Compound: GYS32661
SMILES: FC(F)(F)C1=CC2=NC=CC(SCCCCCN3C=NC(CN4CCOCC4)=C3)=C2C=C1
Compound: (2S)-2-hydroxy-2-methylpentanenitrile
SMILES: C([C@@](O)(C)C#N)CC
Compound: (2S)-2-hydroxy-2-methylhexanenitrile
SMILES: C([C@@](O)(C)C#N)CCC
Compound: (2S)-2-hydroxy-2-methylheptanenitrile
SMILES: C([C@@](O)(C)C#N)CCCC
Compound: (2S)-2-hydroxy-2,4-dimethylpentanenitrile
SMILES: C([C@@](O)(C)C#N)C(C)C
Compound: 3,3-dimethylbutan-2-one
SMILES: CC(=O)C(C)(C)C
Compound: (2S)-2-hydroxy-2-methyl-3,3-dimethylbutanenitrile
SMILES: C([C@@](O)(C)C#N)(C)(C)C
Compound: (2S)-2-hydroxy-2-phenylpropanenitrile
SMILES: C=1([C@@](O)(C)C#N)C=CC=CC1
Compound: (2S)-2-hydroxybutanenitrile
SMILES: CC[C@@H](C#N)O
Compound: (2S)-2-hydroxyhexanenitrile
SMILES: C(C[C@@H](C#N)O)CC
Compound: (2S)-2-hydroxy-3-methylbutanenitrile
SMILES: CC([C@@H](C#N)O)C
Compound: (2S)-2-hydroxy-3,3-dimethylbutanenitrile
SMILES: CC([C@@H](C#N)O)(C)C
Compound: (2S)-2-hydroxybut-3-enenitrile
SMILES: C=C[C@@H](C#N)O
Compound: (2S,3E)-2-hydroxypent-3-enenitrile
SMILES: C(=C/[C@@H](C#N)O)\C
Compound: (2S,3E)-2-hydroxyhept-3-enenitrile
SMILES: C(=C/[C@@H](C#N)O)\CCC
Compound: cyclohexanecarbaldehyde
SMILES: [H]C(=O)C1CCCCC1
Compound: (2S)-2-cyclohexyl-2-hydroxyacetonitrile
SMILES: C1([C@@H](C#N)O)CCCCC1
Compound: (2S)-2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile
SMILES: C1=C2OCOC2=CC(=C1)[C@H](O)C#N
Compound: (2S)-2-(furan-3-yl)-2-hydroxyacetonitrile
SMILES: C=1(C=COC1)[C@H](O)C#N
Compound: (2S)-2-hydroxypentanenitrile
SMILES: C(C[C@@H](C#N)O)C
Compound: (2S)-2-hydroxyheptanenitrile
SMILES: C(C[C@@H](C#N)O)CCC
Compound: (2S)-2-hydroxydecanenitrile
SMILES: C(C[C@@H](C#N)O)CCCCCC
Compound: N-(tricosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(/C=C/CCCCCCCCC)O
Compound: Pteropterin
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Compound: tetradecan-3-ol
SMILES: CCCCCCCCCCCC(O)CC
Compound: tetradecan-4-ol
SMILES: CCCCCCCCCCC(O)CCC
Compound: tetradecan-5-ol
SMILES: CCCCCCCCCC(O)CCCC
Compound: tetradecan-6-ol
SMILES: CCCCCCCCC(O)CCCCC
Compound: Clerodanoid 482
SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C3C[C@H]4C=CO[C@H]4O3)[C@H]1[C@H](O)[C@@H](O)C(O)C25CO5
Compound: Clerodanoid 484
SMILES: C[C@@]1(C[C@@]([H])([C@]2(COC(C)=O)[C@@]([C@@]([H])([C@]([H])(C([H])(C32CO3)O)O)O)([H])[C@@]1(C)C4(C[C@]5(CCO[C@@]5([H])O4)[H])[H])OC(C)=O)[H]
Compound: areptin B
SMILES: [H][C@@]12C[C@]([H])(O[C@]1([H])OC=C2)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])[C@@H](C[C@H](O)[C@]21CO1)OC(=O)C(\C)=C\C
Compound: areptin A
SMILES: [H][C@]12CCO[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])[C@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@]21CO1
Compound: pentadecan-2-ol
SMILES: CCCCCCCCCCCCCC(C)O
Compound: pentadecan-3-ol
SMILES: CCCCCCCCCCCCC(O)CC
Compound: pentadecan-4-ol
SMILES: CCCCCCCCCCCC(O)CCC
Compound: pentadecan-5-ol
SMILES: CCCCCCCCCCC(O)CCCC
Compound: pentadecan-6-ol
SMILES: CCCCCCCCCC(O)CCCCC
Compound: pentadecan-7-ol
SMILES: CCCCCCCCC(O)CCCCCC
Compound: pentadecan-8-ol
SMILES: CCCCCCCC(O)CCCCCCC
Compound: 1-butanoyl-2-oleoylglycerol
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)C(CO)COC(CCC)=O
Compound: 4-(N-Ethyl-N-phenylamino)-1,2-dimethyl-6-(methylamino)pyrimidinium chloride
SMILES: Cl[H].N(C=1N=C(N(\C(=N\C([H])([H])[H])\C1[H])C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])[H])([H])[H])C2=C(C(=C(C(=C2[H])[H])[H])[H])[H]
Compound: hexadecan-3-ol
SMILES: CCCCCCCCCCCCCC(O)CC
Compound: 1-octanoyl-2-oleoylglycerol
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)C(CO)COC(CCCCCCC)=O
Compound: 1-icosanoyl-2-oleoylglycerol
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)C(CO)COC(CCCCCCCCCCCCCCCCCCC)=O
Compound: (1R,2R)-2-PCCA
SMILES: Cl.Cl.CCCC1=CC=C(C=C1)C1=CC=C(C=C1)N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1
Compound: hexadecan-4-ol
SMILES: CCCCCCCCCCCCC(O)CCC
Compound: hexadecan-5-ol
SMILES: CCCCCCCCCCCC(O)CCCC
Compound: hexadecan-6-ol
SMILES: CCCCCCCCCCC(O)CCCCC
Compound: hexadecan-7-ol
SMILES: CCCCCCCCCC(O)CCCCCC
Compound: hexadecan-8-ol
SMILES: CCCCCCCCC(O)CCCCCCC
Compound: heptadecan-2-ol
SMILES: CCCCCCCCCCCCCCCC(C)O
Compound: zirconium nitride
SMILES: N#[Zr]
Compound: 1-oleoyl-3-stearoyl-sn-glycerol
SMILES: C(CCCCCCCCCCCCCCCCC)(OC[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)=O
Compound: 1-capryloyl-3-oleoylglycerol
SMILES: O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCC)O
Compound: 1-lauroyl-3-oleoylglycerol
SMILES: O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCCCCCC)O
Compound: 1-stearoyl-3-oleoylglycerol
SMILES: C(CCCCCCCCCCCCCCCCC)(OCC(O)COC(CCCCCCC/C=C\CCCCCCCC)=O)=O
Compound: 1-linolenoyl-3-oleoylglycerol
SMILES: O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O
Compound: (-)-phomoidride B
SMILES: O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)O)=O)CCCCC/C=C/C)[H]
Compound: Excelside A
SMILES: COC(=O)C[C@H]1\C(=C/C)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
Compound: sn-glycero-1-phospho-(1'-sn-glycerol)(1-)
SMILES: OC[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O
Compound: 3-stearoyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-)
SMILES: O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCCCCCC)=O
Compound: 3-myristoyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-)
SMILES: O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCC)=O
Compound: (S,S)-bis-(3-stearoylglycero)-1-phosphate(1-)
SMILES: O(C[C@@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCCCCCC)=O
Compound: (S,S)-bis-(3-palmitoylglycero)-1-phosphate(1-)
SMILES: O(C[C@@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCCCC)=O
Compound: (S,S)-bis-(3-myristoylglycero)-1-phosphate(1-)
SMILES: O(C[C@@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCC)=O
Compound: GL5
SMILES: C1=C(C=CC(=C1)OC(=O)C[C@@H]\2C(=COC(/C2=C\C)OC3OC(C(C(C3O)O)O)CO)C(OC)=O)CCOC(CC4/C(/[C@@H](OC=C4C(=O)OC)OC5OC(CO)C(C(C5O)O)O)=C/C)=O
Compound: Nuezhenide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]/2OC=C(C(\C2=C/C)CC(OC[C@H]3O[C@@H](OCCC4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=O)C(OC)=O)CO
Compound: Insularoside 3',6''-diglucoside
SMILES: O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@@H]/2OC=C3[C@H](\C2=C/C)CC(OCCC4=CC(OC5=CC=C(CCOC3=O)C=C5)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C4)=O)[C@@H]1O)CO)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO
Compound: [4-(deca-1,8-diyl)-2,5-dioxo-2,5-dihydro-3-furanyl]acetate
SMILES: O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCC/C=C/C)=O
Compound: (4-octa-1-enyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetate
SMILES: O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCCC)=O
Compound: EPZ015666
SMILES: O[C@@H](CNC(=O)C1=CC(NC2COC2)=NC=N1)NC1CCC2=C(C1)C=CC=C2
Compound: W54011
SMILES: Cl.COC1=CC2=C(CCCC2C(=O)N(CC2=CC=C(C=C2)N(C)C)C2=CC=C(C=C2)C(C)C)C=C1
Compound: SB 290157
SMILES: OC(=O)C(F)(F)F.NC(=N)NCCCC(NC(=O)COCC(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O
Compound: 1-arachidonoyl-3-oleoylglycerol
SMILES: O(CC(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC
Compound: 1-myristoyl-3-oleoylglycerol
SMILES: O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCCCCCCCC)O
Compound: (2E,10E)-dode-2,10-dicenoyl-CoA(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)/C=C/CCCCCC/C=C/C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 1-(9Z-octadecyl)-3-oleoylglycerol
SMILES: C(OCC(COC(CCCCCCC/C=C\CCCCCCCC)=O)O)CCCCCCC/C=C\CCCCCCCC
Compound: 1-decanoyl-3-oleoylglycerol
SMILES: O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCCCC)O
Compound: dysiherbaine
SMILES: [H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](NC)[C@H](O)CO2)C(O)=O
Compound: (-)-phomoidride B(1-)
SMILES: O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)[O-])=O)CCCCC/C=C/C)[H]
Compound: phomoidride A(1-)
SMILES: O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)C[C@@H](C(CC/C=C/C)=O)O)[H]
Compound: 2-[(1R,8S,14R,15R)-11-hydroxy-14,15-bis[(6E)-oct-6-en-1-yl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.0(2,6).0(8,12)]pentadeca-2(6),12-dien-8-yl]acetate
SMILES: O1C(=O)C=2[C@]3([C@@H]([C@H](C=C4C3(OC([C@@]4(CC2C1=O)CC(=O)[O-])=O)O)CCCCC/C=C/C)CCCCC/C=C/C)[H]
Compound: alpha-pyrrolidinobutiophenone
SMILES: CCC(C(=O)C1=CC=CC=C1)N2CCCC2
Compound: alpha-pyrrolidinoheptaphenone
SMILES: CCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2
Compound: mocetinostat
SMILES: NC1=C(NC(=O)C2=CC=C(CNC3=NC=CC(=N3)C3=CN=CC=C3)C=C2)C=CC=C1
Compound: SR11302
SMILES: C\C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C1=CC=C(C)C=C1)=C/C(O)=O
Compound: neodysiherbaine A
SMILES: [H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](O)[C@H](O)CO2)C(O)=O
Compound: texazone
SMILES: CNC1=CC2=NC3=C(OC2=CC1=O)C=CC(=C3)C(O)=O
Compound: michigazone
SMILES: COC1=CC2=NC3=C(OC2=C(OC)C1=O)C=CC(CO)=C3
Compound: c-GMP-UMP(2-)
SMILES: P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=CC(NC3=O)=O)COP(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(NC(=NC65)N)=O)CO1)(=O)[O-])(=O)[O-]
Compound: (4E,11E)-2-hydroxytrideca-4,11-dien-1,2,3-tricarboxylate
SMILES: C(C(C(/C=C/CCCCC/C=C/C)C(=O)[O-])(C(=O)[O-])O)C(=O)[O-]
Compound: safranin O
SMILES: [Cl-].CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N
Compound: 3,7-diamino-2,8-dimethyl-5-phenylphenazin-5-ium
SMILES: CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N
Compound: heptadecan-3-ol
SMILES: CCCCCCCCCCCCCCC(O)CC
Compound: heptadecan-4-ol
SMILES: CCCCCCCCCCCCCC(O)CCC
Compound: heptadecan-5-ol
SMILES: CCCCCCCCCCCCC(O)CCCC
Compound: heptadecan-6-ol
SMILES: CCCCCCCCCCCC(O)CCCCC
Compound: heptadecan-7-ol
SMILES: CCCCCCCCCCC(O)CCCCCC
Compound: heptadecan-8-ol
SMILES: CCCCCCCCCC(O)CCCCCCC
Compound: heptadecan-9-ol
SMILES: CCCCCCCCC(O)CCCCCCCC
Compound: N(6)-acetyl-N(6)-methyl-L-lysine
SMILES: CN(CCCC[C@H](N)C(O)=O)C(C)=O
Compound: octadecan-2-ol
SMILES: CCCCCCCCCCCCCCCCC(C)O
Compound: octadecan-3-ol
SMILES: CCCCCCCCCCCCCCCC(O)CC
Compound: octadecan-4-ol
SMILES: CCCCCCCCCCCCCCC(O)CCC
Compound: octadecan-5-ol
SMILES: CCCCCCCCCCCCCC(O)CCCC
Compound: octadecan-6-ol
SMILES: CCCCCCCCCCCCC(O)CCCCC
Compound: octadecan-7-ol
SMILES: CCCCCCCCCCCC(O)CCCCCC
Compound: octadecan-8-ol
SMILES: CCCCCCCCCCC(O)CCCCCCC
Compound: octadecan-9-ol
SMILES: CCCCCCCCCC(O)CCCCCCCC
Compound: nonadecan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCO
Compound: nonadecan-2-ol
SMILES: CCCCCCCCCCCCCCCCCC(C)O
Compound: nonadecan-3-ol
SMILES: CCCCCCCCCCCCCCCCC(O)CC
Compound: nonadecan-4-ol
SMILES: CCCCCCCCCCCCCCCC(O)CCC
Compound: nonadecan-5-ol
SMILES: CCCCCCCCCCCCCCC(O)CCCC
Compound: nonadecan-6-ol
SMILES: CCCCCCCCCCCCCC(O)CCCCC
Compound: nonadecan-7-ol
SMILES: CCCCCCCCCCCCC(O)CCCCCC
Compound: nonadecan-8-ol
SMILES: CCCCCCCCCCCC(O)CCCCCCC
Compound: nonadecan-9-ol
SMILES: CCCCCCCCCCC(O)CCCCCCCC
Compound: nonadecan-10-ol
SMILES: CCCCCCCCCC(O)CCCCCCCCC
Compound: icosan-2-ol
SMILES: CCCCCCCCCCCCCCCCCCC(C)O
Compound: icosan-3-ol
SMILES: CCCCCCCCCCCCCCCCCC(O)CC
Compound: icosan-4-ol
SMILES: CCCCCCCCCCCCCCCCC(O)CCC
Compound: icosan-5-ol
SMILES: CCCCCCCCCCCCCCCC(O)CCCC
Compound: icosan-6-ol
SMILES: CCCCCCCCCCCCCCC(O)CCCCC
Compound: icosan-7-ol
SMILES: CCCCCCCCCCCCCC(O)CCCCCC
Compound: icosan-8-ol
SMILES: CCCCCCCCCCCCC(O)CCCCCCC
Compound: icosan-9-ol
SMILES: CCCCCCCCCCCC(O)CCCCCCCC
Compound: icosan-10-ol
SMILES: CCCCCCCCCCC(O)CCCCCCCCC
Compound: henicosan-2-ol
SMILES: CCCCCCCCCCCCCCCCCCCC(C)O
Compound: henicosan-3-ol
SMILES: CCCCCCCCCCCCCCCCCCC(O)CC
Compound: henicosan-4-ol
SMILES: CCCCCCCCCCCCCCCCCC(O)CCC
Compound: henicosan-5-ol
SMILES: CCCCCCCCCCCCCCCCC(O)CCCC
Compound: henicosan-6-ol
SMILES: CCCCCCCCCCCCCCCC(O)CCCCC
Compound: henicosan-7-ol
SMILES: CCCCCCCCCCCCCCC(O)CCCCCC
Compound: henicosan-8-ol
SMILES: CCCCCCCCCCCCCC(O)CCCCCCC
Compound: henicosan-9-ol
SMILES: CCCCCCCCCCCCC(O)CCCCCCCC
Compound: henicosan-10-ol
SMILES: CCCCCCCCCCCC(O)CCCCCCCCC
Compound: henicosan-11-ol
SMILES: CCCCCCCCCCC(O)CCCCCCCCCC
Compound: octan-4-ol
SMILES: CCCCC(O)CCC
Compound: 2-hydroxynervonoyl-CoA(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)C(CCCCCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: trans-2-oxohex-4-enoate
SMILES: C\C=C\CC(=O)C([O-])=O
Compound: N-2-hydroxynervonoyldihydroceramide
SMILES: C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(=O)C(O)CCCCCCCCCCCC/C=C\CCCCCCCC)CO
Compound: docosan-2-ol
SMILES: CCCCCCCCCCCCCCCCCCCCC(C)O
Compound: docosan-3-ol
SMILES: CCCCCCCCCCCCCCCCCCCC(O)CC
Compound: docosan-4-ol
SMILES: CCCCCCCCCCCCCCCCCCC(O)CCC
Compound: docosan-5-ol
SMILES: CCCCCCCCCCCCCCCCCC(O)CCCC
Compound: docosan-6-ol
SMILES: CCCCCCCCCCCCCCCCC(O)CCCCC
Compound: docosan-7-ol
SMILES: CCCCCCCCCCCCCCCC(O)CCCCCC
Compound: docosan-8-ol
SMILES: CCCCCCCCCCCCCCC(O)CCCCCCC
Compound: docosan-9-ol
SMILES: CCCCCCCCCCCCCC(O)CCCCCCCC
Compound: docosan-10-ol
SMILES: CCCCCCCCCCCCC(O)CCCCCCCCC
Compound: docosan-11-ol
SMILES: CCCCCCCCCCCC(O)CCCCCCCCCC
Compound: MSVIII-19
SMILES: [H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])CCCO2)C(O)=O
Compound: Curvularide C
SMILES: CC[C@H](C)[C@@H](CO)NC(=O)/C=C/[C@](C)([C@H]([C@@H](C)C[C@@H](CC)O)O)OC
Compound: Homopetasinic acid
SMILES: C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)OC(=O)[C@@H](C)[C@H](/C=C/C=C/C(=O)O)O
Compound: tricosan-2-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCC(C)O
Compound: tricosan-3-ol
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)CC
Compound: tricosan-4-ol
SMILES: CCCCCCCCCCCCCCCCCCCC(O)CCC
Compound: tricosan-5-ol
SMILES: CCCCCCCCCCCCCCCCCCC(O)CCCC
Compound: tricosan-6-ol
SMILES: CCCCCCCCCCCCCCCCCC(O)CCCCC
Compound: tricosan-7-ol
SMILES: CCCCCCCCCCCCCCCCC(O)CCCCCC
Compound: tricosan-8-ol
SMILES: CCCCCCCCCCCCCCCC(O)CCCCCCC
Compound: tricosan-9-ol
SMILES: CCCCCCCCCCCCCCC(O)CCCCCCCC
Compound: tricosan-10-ol
SMILES: CCCCCCCCCCCCCC(O)CCCCCCCCC
Compound: tricosan-11-ol
SMILES: CCCCCCCCCCCCC(O)CCCCCCCCCC
Compound: tricosan-12-ol
SMILES: CCCCCCCCCCCC(O)CCCCCCCCCCC
Compound: A-503083 F
SMILES: O=C1N(C=CC(N1)=O)C2OC(C(OC3OC(C(=O)O)=CC(C3O)O)C(=O)N)C(C2OC(=O)N)OC
Compound: Aqabamycin E2
SMILES: O=[N+]([O-])C1=C(O)C=CC(=C1)C2=C(N=O)NC(=C2C3=CC=CC=C3)O
Compound: Hymenopsin A
SMILES: O1[C@]2([C@@H](O)C3O[C@]43[C@@](C12)(O)CC5=CC[C@@H]6[C@@]([C@H]5C4)(CCC[C@]6(CO)C)C)CO
Compound: Hibarimicin E
SMILES: O=C1C(OC)=C(C(=O)C=2C1=C(O)C3=C(C(=O)C4(O)C5C3OC4(C(O[C@@H]6O[C@@H](C(O)CC6)C)C(C5O[C@@H]7O[C@H]([C@H](O)[C@@H](C7)O)C)O)CCC)C2O)C=8C(OC)=C(OC)C9=CC=%10CC%11C(O[C@@H]%12O[C@H]([C@H](O)[C@@H](C%12)O)C)C(O)C(C(C%11(C(C%10C(=C9C8O)O)=O)O)(O)CCC)O[C@@H]%13O[C@@H](C(O[C@@H]%14O[C@H]([C@](O)(C(=O)C)CC%14)C)CC%13)C
Compound: Dihydroxydione 13
SMILES: S1C(=NC(=C1)/C=C(/C(O)C/C=C(\CCC(=O)[C@@H]([C@H](O)[C@H](C(=O)CC)C)C)/C)\C)C
Compound: Viticolin B
SMILES: O=C1C(OC)=C(O)C(OC)=CC(=C1)C(=O)O
Compound: Botryorhodine G
SMILES: O=C1OC2=C(C(=C(O)C(=C2C)O)C)OC3=C1C(=CC(=C3CO)O)C
Compound: Pestapyrone B
SMILES: O=C1OC(=CC=2C1=C(O)C(=C(O)C2)CO)CO
Compound: Spiroleptosphol B
SMILES: O=C1O[C@]2(O[C@@H]3[C@]1([C@@H](C=C[C@H]3O)/C=C/[C@@H](C[C@@H](CC)C)C)C2O)C
Compound: alpha-(acetylamino)-4-(3-methyl-2-butenyloxy)benzenepropanoic acid
SMILES: O=C(O)[C@@H](NC(=O)C)CC1=CC=C(OCC=C(C)C)C=C1
Compound: Falconensone A
SMILES: O=C1C(=C(/C=C(/C=C/C=C/C=C/C=C(/C(=O)C)\C)\C)C[C@H]1C)C
Compound: Semiplenamide B
SMILES: O=C(NCCOC(=O)C)/C(=C/CC/C=C/CCCCCCCCCCCCC)/C
Compound: Macrolactin P
SMILES: O=C1O[C@@H](CCCC=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@H](CC=CC=C1)O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)CC
Compound: Terreulactone C
SMILES: O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C(C(=O)CC5)(C)C)CC[C@]4(O3)C)C
Compound: 3-methyl xanthopurpurin 6-O-methyl ether 8-O-beta-D-gentiobioside
SMILES: O=C1C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)C=C(OC)C=C2C(=O)C5=C1C=CC(=C5)C
Compound: Cardinalin 8
SMILES: O=C1C2=C(O)C(C3=C(O)C=4C(=O)[C@H]5[C@@H](C[C@H](C)O[C@@H]5C)[C@H](C4C=C3OC)O)=C(OC)C=C2[C@H](O)[C@H]6[C@H]1[C@H](O[C@H](C6)C)C
Compound: Melithiazol B
SMILES: S1C(=NC(=C1)/C=C/C(OC)C(/C(/OC)=C\C(=O)OC)C)C=2N=C(C(=C)C)SC2
Compound: 3R-(+)-5-O-[6'-O-acetyl]-alpha-D-glucopyranosyl-5-hydroxymellein
SMILES: O=C1O[C@@H](CC=2C1=C(O)C=CC2O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)COC(=O)C)C
Compound: 3097-B1
SMILES: O=C(O[C@@H]1[C@@H](O)CN[C@H]1CC2=CC=C(OC)C=C2)CC
Compound: Boletopsin 12
SMILES: O=C(OC1=C(C(OC)=C2OC3=C(C2=C1OC(=O)C)C=C(OC)C(=C3)OC)C4=CC=C(O)C=C4)C
Compound: Rhodobacterioxanthin
SMILES: O=C/C(/C=C/C=C(/C=C/C=C(/C=C/CC(OC)(C)C)\C)\C)=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(OC)(C)C)\C)\C)\C
Compound: Beauvericin E
SMILES: O=C1O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N[C@H](C(O[C@@H](C(N([C@H]1CC2=CC=CC=C2)C)=O)C(C)C)=O)CC(C)C)C(C)C)CC3=CC=CC=C3)C)C(C)C
Compound: 2,3-dihydroxy-N-methoxy-6-propylbenzamide
SMILES: O=C(NOC)C1=C(O)C(O)=CC=C1CCC
Compound: Daryamide C
SMILES: O=C1C(NC(=O)/C=C/C=C/C(C)C)=C[C@](O)(CCC(=O)N)C=C1
Compound: 3alpha,6beta,16beta,17,18-pentahydroxyaphidicolane
SMILES: O[C@]1([C@H]2C[C@@]3([C@@]4([C@H]([C@@]([C@H](O)CC4)(CO)C)[C@@H](C[C@H]3C2)O)C)CC1)CO
Compound: Cyclo(4-hydroxy-R-Pro-S-Leu)
SMILES: O=C1N2[C@@H](C(=O)N[C@H]1CC(C)C)C[C@H](C2)O
Compound: Pyrrospirone A
SMILES: O=C1[C@@]23C(=O)N[C@](C2)(O)CC4=CC=C(OC5[C@@H]6[C@@H]1[C@H](C=C(C)[C@H]6[C@@]7(C[C@H](C)C[C@@H]([C@@H]57)C)C)[C@@H](C3)O)C=C4
Compound: Talapolyester C
SMILES: O=C(O[C@H](CC(=O)OC)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)CO)C)C
Compound: Lajollamycin
SMILES: O=[N+]([O-])/C(=C(/C=C/C=C\C=C(/C(O)C(C(=O)NC/C=C/C=C/C(O)C(CC(OC)C1(O)C2(N(C)C(C1C)=O)C(=O)OC2C)C)(C)C)\C)\C)/C
Compound: AHB-6-Methylneamine
SMILES: O=C(NC1C(O)C(O)C(OC2OC(C(O)C(C2N)O)CNC)C(C1)N)[C@@H](O)CCN
Compound: (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal
SMILES: O=C/C(=C/C=C/C)/[C@@H](O)[C@@H](O)/C=C\C
Compound: Agripilol A
SMILES: O[C@]1([C@@H]([C@@]2([C@H](C([C@@H](O)CC2)(C)C)CC1)C)CO)CO
Compound: (1S,9S,12S)-3,6-dihydroxy-4-methoxy-12-(2-oxopropyl)-11-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-one
SMILES: O=C1C2=C(O)C=C(OC)C(=C2[C@@H]3[C@H]([C@H]1CO3)CC(=O)C)O
Compound: Z-4-2
SMILES: O=NC1=C(OC)C=C(O)C=2C1=CC=CC2
Compound: Maltophilin
SMILES: O=C1NCCC(O)C2NC(=O)C(C2=O)=C(O)C=CC3C(CC=C1)C4C(C5C(C(CC)CC5C4)C)C(C3)=O
Compound: Pestalamide C
SMILES: O=C1C(C(=O)N)=CN(CCO)C(=C1)CC2=CC=CC=C2
Compound: (4S,8R)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaen-20-one
SMILES: O=C1C2=C(O)C3=C(O[C@@H]4[C@H]3CCO4)C=C2OC5=C1C(O)=CC(=C5)O[C@H]6O[C@@H]([C@@H](OC)[C@@H]([C@H]6O)O)CO
Compound: n-Isorhodomycinone
SMILES: O=C1C2=C(O)C=3C(=C(O)C=CC3O)C(=C2C(=O)C=4C1=C(C(=CC4)CC)C(=O)OC)O
Compound: Vermelhotin
SMILES: O=C/1NCC(\C1=C\2/OC(=CC=C2)/C=C/C)=O
Compound: Xentrivalpeptide C
SMILES: O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CC)C(C)C)C(=O)N[C@@H](C(=O)N2[C@@H](CCC2)C(N[C@H](C(N[C@H](C(N[C@H]1C(C)C)=O)C(C)C)=O)C(C)C)=O)CC3=CC=CC=C3)C
Compound: [Asp3, ADMAdda5, Dhb7] microcystin RR
SMILES: O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CCCN=C(N)N)C
Compound: Oxachelin
SMILES: O=C1N(O)CCCC1NC(=O)CCNC(=O)C(NC(=O)C(NC(=O)C2N=C(C3=C(O)C=CC=C3)OC2)CO)CCCN(O)C=O
Compound: Brasilane A
SMILES: O=C(N[C@H]1[C@H](O[C@H](CO)[C@H]([C@@H]1O)O)OC/C(=C\2/C3C(C(C)CC3)CC(C2)(C)C)/C)C
Compound: Terrecoumarin C
SMILES: O=C1OC(=CC2=C1C=CC(=C2CC=C(C)C)O)C
Compound: GE23077 A1/A2
SMILES: O=C1NC(C(=O)NC(C(=O)NC(C(=O)NC(C(O)C(O)C(=O)N)C(NC(C(NCC(C(NC1C(=O)O)=O)O)=O)C(O)C)=O)C(C)C)CO)CNC(=O)/C(=C\C)/C
Compound: Farneside A
SMILES: O=C1N([C@@H]2O[C@H](COC/C=C(/CCC3OC3(CCC=C(C)C)C)\C)[C@H]([C@H]2O)O)CCC(N1)=O
Compound: 7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial
SMILES: O=C(O[C@H]1[C@]2([C@@]3(O)[C@@H]([C@@H](OC)O[C@H]2OC)[C@H](C)C[C@@H]([C@H]3C1(C)C)O)C)C
Compound: Aspochalasin O
SMILES: O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1CC(=O)C)=O)O)C)C)CC(C)C
Compound: EH21A14
SMILES: O=C1NC2=CC(O)=CC(=C2)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1)OC)OC(=O)N)C)C)C
Compound: Kipukasin I
SMILES: O=C1N(C=CC(N1)=O)[C@@H]2O[C@H](CO)[C@H]([C@H]2O)OC(=O)C3=C(OC)C=C(O)C=C3C
Compound: 6-deoxyaflaquinolone D
SMILES: O=C1NC2=C(C=CC=C2)[C@@]([C@@H]1OC)(O)C3=CC=CC=C3
Compound: Conioxepinol B
SMILES: O=C1C2=C(OC3=C1[C@@H](C(=O)OC)[C@@H](O)C=CO3)C=CC=C2O
Compound: JBIR-82
SMILES: O=C(N(C(C(=O)N/C=C\C=1C2=C(C=CC=C2)NC1CC=C(C)C)CC(C)C)C)C(NC(=O)C)C(C)C
Compound: (5R,5aS,9R,9aR,9bR)-9,9b-dihydroxy-6,6,9a-trimethyl-1-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-5-yl hexanoate
SMILES: O=C1OCC=2[C@@]1(O)[C@@]3([C@H](C(CC[C@H]3O)(C)C)[C@@H](C2)OC(=O)CCCCC)C
Compound: Pyramidamycin B
SMILES: O=C(N)C1=C(O)C(OC)=C(O)C=C1
Compound: 5-Chloro-w-hydroxyemodin
SMILES: ClC1=C2C(=O)C3=C(C(O)=CC(=C3)CO)C(C2=C(O)C=C1O)=O
Compound: Laxaphycin B
SMILES: O=C1N(C(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CC(N[C@H](C(N[C@H](C(NC(C(N[C@@H](C(NC1CCC(=O)N)=O)C(O)C(C)C)=O)C)=O)[C@@H](O)C(C)C)=O)C(C)C)=O)CCCCCCC)C(O)C)CC(C)C)CCC2)[C@H](O)C)[C@@H](O)C(=O)N)[C@H](CC)C)C
Compound: Stachybocin E
SMILES: O=C1N(CC2=C1C=C(O)C3=C2O[C@]4([C@@]5([C@H](C([C@H](O)CC5)(C)C)CC[C@H]4C)C)C3)CCCCN6C(=O)C=7C=C(O)C8=C(C7C6)O[C@]9([C@@]%10([C@H](C([C@H](O)CC%10)(C)C)CC[C@H]9C)C)C8
Compound: Xanthoquinodin A3
SMILES: O=C1C2=C(C(O)=C3[C@]14C=C[C@H](C3=O)C5=C(C4)C=C6O[C@@](C(=O)OC)([C@H]7OC(=O)CC7)CC(C6=C5O)=O)C(O)=CC(=C2)C
Compound: (-)-acetodalmanol B
SMILES: O=C1C2=C(O)C(C(O)=C3C2=C4C(=C5C(=O)C=CC=C5OC4=C1)[C@@H]([C@H](CC(=O)C6=C(O)C=CC=C6O)C)[C@@H]3C)=C(O)C
Compound: 2-phenanthrol
SMILES: Oc1ccc2c(ccc3ccccc23)c1
Compound: Clavirolide A
SMILES: O=C1CC(=CC[C@@]2(CCC=3[C@]2([C@@H](C[C@@H](C1)C)OC(=O)C3C)O)C)C
Compound: 25-Methylpisolactone
SMILES: O=C1O[C@H]([C@H]([C@@H]2[C@@]3([C@@](C4=C([C@@]5([C@H](C([C@@H](O)CC5)(C)C)CC4)C)CC3)(C)CC2)C)C)C[C@@H]1C(C)(C)C
Compound: 2-[(2E,5E,7E,11E,13E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaenyl]-6-methoxy-3-methyl-1H-pyridin-4-one
SMILES: O=C1C(=C(NC(=C1)OC)C/C=C(/C/C=C/C(=C/C(C(O)/C(=C/C(=C/C)/C)/C)C)/C)\C)C
Compound: Macrosphelide D
SMILES: O=C1O[C@H]([C@H](O)C=CC(=O)O[C@@H](C)CC(OC(C(C=C1)O)C)=O)C
Compound: Communesin E
SMILES: O=C(N1[C@H]2N3[C@H](C=4C=CC=C5C4[C@]6([C@@]2(C7=C(N[C@H]6N5C)C=CC=C7)CC1)CC3)C=C(C)C)C
Compound: Oxydifficidin
SMILES: P(=O)(OC1C(=CC=CCC(OC(=O)CC(=C)C(C)C(C=CC=CC=CCCC1)O)CCC(=CC=C)C)C)(O)O
Compound: Talaroketal A
SMILES: O=C1O[C@@H]2C=3C(O[C@]4(C2)OC[C@@H]([C@H]4C)C)=C5[C@@]67C=8C(C(=O)OC6)=C(O)C=C(C8C([C@H](C5=C9C3C1=C(O)C=C9C)[C@@H]7OC(=O)C)=O)C
Compound: Pestalafuranone H
SMILES: O=C1OCC(=C1C=CCO)C=CC(=O)C
Compound: Boletinin E
SMILES: O=C(OC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C=C/C(=O)O
Compound: Aranciamycin anhydride
SMILES: O=C1C2=C(O)C3=C(C(=O)[C@](O)(C)[C@H]([C@@H]3OC[C@@H]4OC([C@H](OC(=O)CCC=5C(=O)OC(C5C)=O)[C@@H](C4OC)O)C)OC)C=C2C(=O)C=6C1=C(O)C=CC6
Compound: 2-phenanthryl sulfate
SMILES: [O-]S(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1
Compound: Blazeispirol X
SMILES: O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C6C[C@@H](O)CCC6=C5)C)C=C4)CC3)C)C
Compound: Shearinine E
SMILES: O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8C(C7=CC6C5C[C@@H]4CC3)O)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C
Compound: Oxalicumone D
SMILES: S1C=2OC3=C(C(O)=CC(=C3)C)C(C2C[C@H]1C(O)(C(=O)OC)C[C@@H](O)C(=O)O)=O
Compound: Cyclonerodiol
SMILES: O[C@]1([C@H]([C@H]([C@](O)(CCC=C(C)C)C)CC1)C)C
Compound: 2-(1',5'-heptadienyl)-3,6-dihydroxy-5-(3"-methyl-2"-butenyl)benzaldehyde
SMILES: O=CC1=C(O)C(=CC(=C1/C=C/CC/C=C/C)O)CC=C(C)C
Compound: 6-hydroxychrolactomycin
SMILES: O=C1C(=C)[C@@H]2O[C@@H]3[C@@]1(OC)C(=O)O[C@@]34[C@H](C=C(C(=O)O)[C@H](C4)C)CCC[C@H]([C@@H]([C@H]2C)O)C
Compound: (4S)-2,4-dimethyl-5-oxo-2,5-dihydrofuran-3-carboxylic acid
SMILES: O=C1O[C@@H](C)C(=C1C)C(=O)O
Compound: Penicibrocazine C
SMILES: S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=C[C@@H]4O)[C@@H]5[C@@H](O)C=C[C@@H]([C@H]5C2)O)C
Compound: Vanillobiocin
SMILES: ClC1=C2OC(=O)C(NC(=O)C3=CC(OC)=C(O)C=C3)=C(C2=CC=C1OC4OC(C(OC)C(C4O)OC(=O)C=5NC(C)=CC5)(C)C)O
Compound: Ascomycone A
SMILES: O=C1C2=C(C(=O)C3=C1C=C(OC)C=C3O)[C@H](OC(=C2)C)OC
Compound: Koninginin J
SMILES: O=C1C2=C(O[C@H]([C@@H](O)CCCCC(=O)C)CC2)CC[C@@H]1O
Compound: Preubetaidone
SMILES: O=C1C(C2=CC(OC)=C(O)C=C2)=CC([C@]1(C3=CC(OC)=C(O)C=C3)C)=O
Compound: Hebelophyllene C
SMILES: O=C1[C@@H](O)[C@@H]2C(C[C@@H]2C(=C)C(C[C@H]([C@H]1C)O)=O)(C)C
Compound: Allocyathin A4
SMILES: O1C2(O)C=C([C@H]1C[C@H]3[C@]2(CC[C@@]4(C3=C(C=C4)C(CO)C)C)C)CO
Compound: Methylspinazarin
SMILES: O=C1C(O)=C(O)C(=O)C=2C1=C(O)C(=CC2O)C
Compound: Chloriolin C
SMILES: ClC=1C(=O)[C@@](O)(CO)[C@@]2(C1[C@@H](O)[C@H]3CC([C@@H]([C@@H]23)OC(=O)CCCCCCC)(C)C)C
Compound: Cohaerin B
SMILES: O=C1C=2C(C=C(C=3C(=O)CC(O)CC3C)OC2)=CC([C@@]1(OC(=O)/C(=C/CCCCC)/C)C)=O
Compound: Epothilone E
SMILES: S1C(=NC(=C1)/C=C(/[C@H]2OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](CCC[C@@H]3[C@H](C2)O3)C)C)(C)C)\C)CO
Compound: Petchiether A
SMILES: O=C(O)C1=CCC2=C(O)C=CC(=C2)OC(C)(C)[C@H](CCC(=CCC1)C)O
Compound: Oxaloterpin D
SMILES: O=C(O[C@H]1C([C@@H]2[C@@](C3=CC[C@@](C=C)(C)C[C@@H]3CC2)(C)CC1)(C)C)C(=O)N
Compound: Sesquicillin B
SMILES: O=C1OC(=C(C)C(=C1C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]([C@]3(CC/C=C(/C(=O)O)\C)C)OC(=O)C)C)O)C
Compound: SCH 64879
SMILES: O1[C@@H](OC/C=C(/CC/C=C(/CC/C=C(/CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC2OC2(C)C)C)C)C)C)C)\C)\C)\C)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
Compound: (E)-2-[[1-[3-chloro-5-(diaminomethylideneamino)-4-hydroxy-2-[[4-methoxy-3-(3-prop-1-en-2-ylquinolin-4-yl)benzoyl]amino]pentanoyl]-3-hydroxy-3-methylpyrrolidine-2-carbonyl]amino]-3-methylpent-2-enoic acid
SMILES: ClC(C(NC(=O)C1=CC(C=2C=3C(N=CC2C(=C)C)=CC=CC3)=C(OC)C=C1)C(=O)N4C(C(=O)N/C(/C(=O)O)=C(/CC)\C)C(O)(C)CC4)C(O)CN=C(N)N
Compound: Armochaetoglobin N
SMILES: O=C1C=2NC([C@@]34C(=O)N[C@H]([C@@H]3C(C)=C([C@H]([C@@H]4C=CC[C@@H](C[C@H]1C)C)O)C)CC=5C6=C(C=CC=C6)NC5)=CC2
Compound: (-)-ganoapplanatumine A
SMILES: OC1=C(C2=NC=C(C)C3=C2CC[C@@H]3O)C=C(O)C=C1
Compound: Leptofuranin B
SMILES: O=C1OC(/C=C/C(=C\C(C/C=C/C(=C/C(C(=O)C(C2OC(CCO)(C)CC2C)C)C)/C)C)/CC)C(C)C=C1
Compound: Parmosidone A
SMILES: O=C1OC2=C(C(=C(O)C(=C2C)C(=O)O)CO)OC3=C1C(=CC(=C3C=O)O)C
Compound: Hinakurin
SMILES: O=C1C2=C(C(=O)C=3C1=C(O)C=C(C)C3)C(C4=C5C(=O)C6=C(C(O)=CC(=C6)C)C(C5=C(O)C=C4OC)=O)=C(OC)C=C2O
Compound: Carzinophilin
SMILES: O=C1NC(OC(C12OC(=O)C(O)C(O2)(CNC(=O)C=3C=4C(=C(C=CC4)C)C=C(C3)OC)C)C(O)C5N(C(=O)C)C5)=C(C(=O)C)C=O
Compound: Arisugacin F
SMILES: O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C
Compound: UCF-116-A
SMILES: O=C1NC=2C(=O)C(=CC(C2)=O)CCC=C([C@H](O)[C@@H](C)[C@H](CC=CC=CC=C[C@@H](C1)OC)OC(=O)C3(NC(=O)C4CCCCC4)CC3)C
Compound: Omphalotin F
SMILES: O=C1N([C@H](C(=O)N(C(O)C(=O)N[C@H](C(=O)N([C@H](C(=O)N(CC(=O)N2[C@@H]3N(O)C=4C=CC=CC4[C@]3(O)C[C@H]2C(=O)N([C@H](C(N[C@H](C(N([C@H](C(N([C@H](C(N(CC(N([C@H]1C(O)(C)C)C)=O)C)=O)C(C)C)C)=O)C(C)C)C)=O)C(CC)C)=O)C(C)C)C)C)[C@H](CC)C)C)C(C)C)C)[C@H](C(O)C)C)C
Compound: Ushikulide A
SMILES: O=C1OC2C(C(OC3(C2)OC(C(C)CC3)CC(O)CC)CC(=O)C(C=CCCCC(C(CC(C(C(C(C=C1)C)O)C)O)O)(O)C)CC(C)C)C
Compound: Sporidesmin B
SMILES: ClC1=C(OC)C(OC)=C2N(C)C3C(C2=C1)(O)CC45SSC(C(N34)=O)(C)N(C5=O)C
Compound: Dehydrofusaric acid
SMILES: O=C(O)C1=NC=C(CCC=C)C=C1
Compound: Zaragozic acid D2
SMILES: O=C(O)[C@@]1(O)[C@@]2(O[C@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCCCCC)O)C(=O)O
Compound: Luteusin D
SMILES: ClC1=C2C(=COC(=C2)/C=C/C(=C\[C@H](CC)C)/C)[C@@H]3[C@H]4C(=O)O[C@H](CC4(O[C@@]3(C1=O)C)O)C
Compound: Sulphureuine G
SMILES: O[C@@H]1C([C@H]2[C@]([C@H]([C@@H](CO)CC2)CO)(C)CC1)(C)C
Compound: Syringolin H
SMILES: O=C1NCCCC[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@H](CC)C)C(N[C@H](C=C1)C(C)C)=O
Compound: Panglimycin E
SMILES: O=C1C2=C(C(O)=CC=C2)[C@H](O)[C@]3([C@@H]1C=4C(=O)C[C@@H](C)CC4C5C3O5)O
Compound: Hypocrenone A
SMILES: O=C1C=C(CCC(=O)OCCC2=CC=CC=C2)CC1
Compound: Rubiginosin B
SMILES: O=C1C2=C(C=C(/C=C/CO)OC2)C[C@H]([C@]1(OC(=O)C3=C(O)C=C(O)C=C3C)C)O
Compound: Penicillither
SMILES: ClC1=C(OC2=C(OC)C=C(O)C=C2C(=O)OC)C(=C(O)C=C1C)C(=O)OC
Compound: (12R)-12-hydroxymonocerin
SMILES: O=C1O[C@H]2[C@H](O[C@H](C2)C[C@H](O)C)C=3C1=C(O)C(OC)=C(OC)C3
Compound: Inoterpene E
SMILES: O(O)C(C=CC[C@H]([C@@H]1[C@@]2([C@@](C3=C([C@@]4([C@H](C([C@@H](O)CC4)(C)C)CC3)C)CC2)(C)CC1)C)CO)(C)C
Compound: VM-55599
SMILES: O=C1N[C@]23[C@H](C(C=4NC5=C(C4C2)C=CC=C5)(C)C)C[C@]16N(CC[C@H]6C)C3
Compound: F-11334-B1
SMILES: OC1=C(C=C(O)C=C1)/C=C/C(O)(C)C
Compound: Petrobactin sulfonate
SMILES: S(=O)(=O)(O)C1=C(O)C(O)=CC=C1C(=O)NCCCNCCCCNC(=O)C[C@@](O)(C(=O)O)CC(=O)NCCCNCCCNC(=O)C2=CC(O)=C(O)C=C2
Compound: SW-163B
SMILES: O=C1OC(C(=O)OC(C(NC(=O)C2=C(O)C(NC=O)=CC=C2)C(=O)OC(C(OC(C(C1(C)C)O)CC3=CC=CC=C3)=O)C)C)C(C)C
Compound: Phomadecalin B
SMILES: O=C(OCC(=C)[C@@]12O[C@@H]1[C@@]3([C@H]([C@H](O)C=CC3=C[C@H]2O)C)C)C
Compound: Terricollene B
SMILES: O1[C@@H](OCC2=CC=C(OCC=C=C)C=C2)[C@@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
Compound: 6'-dehydroxytrichoverrin B
SMILES: O=C(OC[C@@]12[C@@]3([C@@]4(OC4)[C@H](O[C@@H]1C=C(C)CC2)C[C@H]3OC(=O)/C=C\C=C\C[C@H](O)C)C)/C=C(/CCO)\C
Compound: Flagranone A
SMILES: O=C1C=C(C(=O)C2C1(O2)C(OC(=O)C)/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)COC(=O)C
Compound: Oblongolide O
SMILES: O=C1OC[C@@H]2[C@]1([C@@H]3[C@@H](C=C2)[C@H](O)[C@@H](C)CC3)C
Compound: Sterenin M
SMILES: O=C1N([C@H](C(=O)O)CC(C)C)CC2=C1C=C(OC(=O)C3=C(O)C=C(O)C=C3C)C(=C2O)CC=C(C)C
Compound: Indole-3-acetyl-epsilon-L-lysine
SMILES: O=C(O)[C@@H](N)CCCCNC(=O)CC=1C2=C(C=CC=C2)NC1
Compound: Clonoamide
SMILES: O=C(CNC(=O)C)CCCCCC/C=C/C=C/C
Compound: Paecilomycin K
SMILES: O=C1O[C@H](CC=C[C@@H](O)[C@@H]2O[C@H]([C@@H](C=3C1=C(O)C=C(OC)C3)O)CC2)C
Compound: Phomopsin C
SMILES: O=C(OCC)CC1=C(C(O)=CC(=C1)OC)C(=O)CCCCCCC
Compound: Corynechromone A
SMILES: O=C1C2=C(O[C@@H](C1)C[C@@H](O)C)C=C(O)C=C2CC(=O)OCC
Compound: Hyapyrroline A
SMILES: O=C1C(=C(CC(O)CC(O)/C=C\C=C\C(=C\C=C\C(C(O)C(CCC2=CC=CC=C2)C)C)\C)N(C1(O)C)CCO)C
Compound: Venezueline G
SMILES: O=C(NC1=C(O)C=CC(=C1)COC)C
Compound: Hamigeromycin D
SMILES: O=C1O[C@H](CCCC(=O)[C@H](O)[C@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C
Compound: Xylaripyrone A
SMILES: O=C1OC(=CC(=C1C)OC)CO
Compound: Cyclo(D-Tyr-D-Pro)
SMILES: O=C1N2[C@@H](C(=O)N[C@@H]1CC3=CC=C(O)C=C3)CCC2
Compound: 8-Hydroxy-4-methoxyquinoline-2-carbothioic S-acid
SMILES: SC(=O)C1=NC2=C(O)C=CC=C2C(=C1)OC
Compound: Obionin A
SMILES: O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C=C(C(CC(CC)C)C)OC3)C2
Compound: Penicillactone B
SMILES: O=C1O[C@H]([C@@H](O)[C@H]2C[C@@]/3(C(=O)OC(\C3=C/O)=O)[C@@](C2)(C=4C(=O)O[C@H](C4)CCCCCC)C(=O)OC)CC=C1
Compound: 21-O-Deacetylcytochalasin Q
SMILES: O=C1[C@](O)(C=C[C@@H](O)C23C(=O)N[C@H]([C@@H]2[C@H](C)[C@@]4([C@H]([C@@H]3C=CC[C@@H]1C)O4)C)CC5=CC=CC=C5)C
Compound: Nonylprodigiosin
SMILES: O(C1=C2NC(=C1)C=3NC(CCCCCCCCCC4=NC(=C2)C=C4)=CC3)C
Compound: methyl (1S,5R)-5-chloro-2-[(Z)-1-chloroprop-1-enyl]-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
SMILES: Cl/C(/C1=CC(=O)[C@@H]([C@@]1(O)C(=O)OC)Cl)=C\C
Compound: Sterpurol A
SMILES: O[C@]12C(=C3[C@H](C[C@](C3)(CO)C)C[C@]1(CC2)C)C
Compound: MBA 028-24 A
SMILES: O=C1OC(C(C=CC=C(C(O)C(C(O)CC(OC(=O)CC(=O)O)CC(O)CC2OC(CC(C(CCC(C(C(CC(C(C=CC=C1)C)O)O)C)O)C)O)(O)C(O)C(C2)O)C)C)C)C(CCC/C=C/CCCNC(=NC)N)C
Compound: Mucidone
SMILES: O=C1OC(=CC=C1CC(C)C)CC
Compound: (3S)-8-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6-methoxy-5-methyl-1H-2-benzopyran-1-one
SMILES: O=C1O[C@H](/C=C/C=C/C=C/C)CC=2C1=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)COC(=O)C)C=C(OC)C2C
Compound: 3-[3-benzyl-6,21-di(butan-2-yl)-9-(2-carboxyethyl)-10,25,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,27-di(propan-2-yl)-7-oxa-1,4,10,13,19,22,25,28,31-nonazatricyclo[31.3.0.015,19]hexatriacontan-24-yl]propanoic acid
SMILES: O=C1OC(C(=O)NC(C(=O)N2C(C(=O)NCC(=O)N(C(C(=O)N(C(C(NC(C(N3C(C(NC(C(N(C1CCC(=O)O)C)=O)C(C)C)=O)CCC3)=O)C(CC)C)=O)CCC(=O)O)C)C(C)C)C)CCC2)CC4=CC=CC=C4)C(CC)C
Compound: (+)-epoxyserinone B
SMILES: O=C1C=C(OC)C2(OC(C[C@@]32[C@]1(O3)C)C)O
Compound: Ganoderic acid D
SMILES: O=C1C2=C([C@@]3([C@@H](O)CC(C3(C1)C)C(CC(=O)CC(C(=O)O)C)C)C)[C@@H](O)CC4C2(CC[C@@H](C4(C)C)O)C
Compound: Aspereline C
SMILES: O=C(N1[C@@H](CCC1)CO)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)C(NC(=O)C(NC(=O)C)(C)C)(C)C)C(C)C)(C)C)[C@H](CC)C)(C)C)C)C)(C)C
Compound: Aschernaphthopyrone A
SMILES: O=C1OC(CC=2C1=C(O)C3=C(O)C=C(O)C(=C3C2)C4=C(O)C=C(O)C=5C4=CC=6CC(C)CC(C6C5O)=O)C
Compound: Punctaporonin H
SMILES: O=C(O[C@@H]1[C@@]2(O)C(C[C@@H]2C(=CC=C[C@](C1)(O)C)CO)(C)C)C
Compound: Conidiogenone D
SMILES: O=C1C=C[C@@H](C)[C@@]23[C@@]1(CC[C@@H]2[C@H]4[C@@](OC)(C[C@@H]([C@]4(C3)C)O)C)C
Compound: Sch 50676
SMILES: O1C=2C3=C(C=CC=C3C=CC2)OC14C5=C(O)C=CC=C5[C@@H](O)[C@@H]6[C@H]4O6
Compound: Taveuniamide D
SMILES: ClC(Cl)=CC#CCCC(C(=O)OC)C(NC(=O)C)CCCC#CCC(Cl)Cl
Compound: Mabetaetolide H
SMILES: O=C1OC([C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCC)CC(C)C)CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(N[C@H](C(N[C@@H](C(N[C@H]1C(CC)C)=O)CO)=O)CC(C)C)=O)CO)CC(C)C)C(C)C)C
Compound: 2,3-dihydroxypropyl (Z)-10-methyloctadec-9-enoate
SMILES: O=C(OC[C@@H](O)CO)CCCCCCC/C=C(\CCCCCCCC)/C
Compound: SCH-64877
SMILES: S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C(C(O)C(CC)C)C)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6C(OC(=O)C(C(O)C(CC)C)C)C=COC=C6C5)C3=O)=O
Compound: Guineamide A
SMILES: S1C2=NC(=C1)C(=O)N[C@@H]([C@@H](C(=O)O[C@@H](C)C(N([C@H](C(N([C@H](C(N[C@H]2C)=O)CC3=CC=CC=C3)C)=O)C(C)C)C)=O)C)CC
Compound: 1,4,6b,7,10-pentahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione
SMILES: O=C1C2=C(O)C=CC3=C2[C@](O)(C=4C=CC(=C5C4[C@H]3[C@@H](O)CC5=O)O)[C@H](C1)O
Compound: Calocerin C
SMILES: Cl/C=C\1/OC2=C(C=C(C(=O)N)C=C2)C=CO1
Compound: 5alpha,8alpha-epidioxy-24(R)-methylcholesta-6,22-dien-3beta-ol
SMILES: O1O[C@@]23[C@@](CC[C@@H](C2)O)(C)[C@@H]4[C@@]1([C@H]5[C@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC5)(C)CC4)CC3
Compound: Carbazomycin B
SMILES: O(C1=C(O)C2=C(NC3=C2C=CC=C3)C(=C1C)C)C
Compound: 5-hydroxy-2,7-dimethoxy-8-methylnaphthoquinone
SMILES: O=C1C2=C(C(=O)C=C1OC)C(O)=CC(=C2C)OC
Compound: Scopararane F
SMILES: O1[C@]2(O)[C@@]3(O)C(CCC[C@]3(C1)C=4CC[C@@]([C@@H](C4[C@@H]2O)O)(C=C)C)(C)C
Compound: Kigamicin A
SMILES: O=C1N2C(OCC2)(CC=3C1=C(O)C=4C5=C(O)C=6C(=O)C7=C(C(O)C(OC8OC(C(O)CC8)C)CC7O)OC6C9=C5C(OCO9)CC4C3)C
Compound: Neomangicol C
SMILES: O[C@]([C@@H](O)[C@@H](O)C[C@@]1([C@H]2C3=C4C(=C(C)CC4=C(C)C=C3)C[C@@]2(C)C[C@@H]1O)C)(CO)C
Compound: Salinipostin A
SMILES: [P@]1(=O)(OC(=C2C(=O)OC[C@H]2CO1)CCCC)OCCCCCCCCCCCCCCC
Compound: Maristachone B
SMILES: O(C1=C(C(=CC(=C1C)O)CO)COC)C
Compound: Maltepolide B
SMILES: O=C1O[C@H](/C=C/[C@H]2O[C@@H]2C)[C@@H]([C@@H]3O[C@H](C=C([C@H](O)CC=CC=C(C([C@H](C=C1C)C)=O)C)C)[C@H](C3)OC)C
Compound: Actinomycin Y2
SMILES: ClC[C@H]1OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@H]2N(C([C@H](NC([C@H]1NC(=O)C3=C(N)C(=O)C(C)=C4C3=NC5=C(C(=CC=C5C(=O)N[C@@H]6C(=O)N[C@@H](C(=O)N7[C@H](C(=O)N(C)CC(N([C@H](C(O[C@@H]6C)=O)C(C)C)C)=O)[C@@H](O)C[C@@H]7C)C(C)C)C)O4)=O)C(C)C)=O)CC(O)C2)C)C)C