MonarchInit/C3PO huggingface dataset:
Compound: nothramicin
SMILES: COC1C(OC2CC(C)(C(O)C(C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)ccc(OC)c4C(=O)c3cc2C(O)C1(C)O
Compound: NP-101A
SMILES: CC(=O)Nc1ccccc1C(N)=O
Compound: malonylapiin
SMILES: OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@@H]1O
Compound: nymphaeol A
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1
Compound: nymphaeol B
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
Compound: nymphaeol C
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O
Compound: maackiaflavanone A
SMILES: COc1cc(O)c2C(=O)C[C@H](Oc2c1CC=C(C)C)c1cc2C=CC(C)(C)Oc2cc1O
Compound: maackiaflavanone B
SMILES: CC(C)=CCc1cc(cc2C=CC(C)(C)Oc12)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1
Compound: maackiapterocarpan A
SMILES: [H][C@@]12COc3cc(O)c4OC(C)(C)CCc4c3[C@]1([H])Oc1cc3OCOc3cc21
Compound: macabarterin
SMILES: [H][C@@]12O[C@]3([H])C(O)(O)C(O)(O)[C@]4(O)Oc5c(O)c(O)cc6C(=O)O[C@H]7[C@@H](O[C@@H]8COC(=O)c9cc(O)c(O)c(O)c9-c9c(O)c(O)c(O)cc9C(=O)O[C@H]7[C@@H]8OC(=O)[C@]3(C[C@]1(O)OC[C@H]2O)[C@@]4([H])c56)OC(=O)c1cc(O)c(O)c(O)c1
Compound: macaflavanone G
SMILES: CC(C)=CCC[C@]1(C)CCc2c(ccc(O)c2O1)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O
Compound: macaranone A
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)c(O)c(CC=C(C)C)cc1-c1oc2cc(O)cc(O)c2c(=O)c1O
Compound: macluraxanthone B
SMILES: CC(C)=CCc1c(O)c(c(O)c2c1oc1cc(O)c(O)cc1c2=O)C(C)(C)C=C
Compound: Malonylawobanin
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)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
Compound: macluraxanthone C
SMILES: CC(C)=CCc1c(O)c(c(O)c2c1oc1c(O)c(O)ccc1c2=O)C(C)(C)C=C
Compound: madecassoside
SMILES: [H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]6([H])[C@H](O)C[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Compound: madhucoside A
SMILES: [H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@]1([H])O[C@@H]1OC[C@@H](O)[C@H](O[C@@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@]1([H])O[C@@H]1OC[C@](C)(CO)[C@H]1O
Compound: madhucoside B
SMILES: [H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@]([H])(O[C@@H]2O[C@H](CO)[C@@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@]2([H])O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: (+)-makassaric acid
SMILES: [H][C@@]12CC[C@@]3(C)[C@H](Cc4cc(ccc4O)C(O)=O)C(C)=CC[C@]3([H])[C@@]1(C)CCCC2(C)C
Compound: mallotophilippen A
SMILES: CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)c(O)c2C=CC(C)(C)Oc12
Compound: mallotophilippen B
SMILES: CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2C=CC(C)(C)Oc12
Compound: mallotophilippen C
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\C=C\c2ccc(O)cc2)c1O
Compound: mallotophilippen D
SMILES: CC(C)=CCC\C(C)=C\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\C=C\c2ccc(O)c(O)c2)c1O
Compound: mallotophilippen E
SMILES: CC(C)=CCCC1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1
Compound: 6-[1'-oxo-3'(R)-hydroxy-butyl]-5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran
SMILES: COc1cc2OC(C)(C)C=Cc2c(OC)c1C(=O)C[C@@H](C)O
Compound: 6-[1'-oxo-3'(R)-methoxy-butyl]-5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran
SMILES: CO[C@H](C)CC(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC
Compound: 6alpha-malonyloxymanoyl oxide
SMILES: [H][C@]12CC[C@@](C)(O[C@]1(C)C[C@H](OC(=O)CC(O)=O)[C@@]1([H])C(C)(C)CCC[C@]21C)C=C
Compound: manassantin A
SMILES: COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc(OC)c(OC)c2)c(OC)c1
Compound: manassantin B
SMILES: COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc3OCOc3c2)c(OC)c1
Compound: mannioside A
SMILES: [H][C@@]1(CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@]1([H])O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]21O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@]([H])(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O
Compound: manoalide
SMILES: C\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O
Compound: manzamine A
SMILES: [H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8ccccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2
Compound: 6-hydroxymanzamine A
SMILES: [H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cc(O)ccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2
Compound: 8-hydroxymanzamine A
SMILES: [H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cccc(O)c8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2
Compound: maoecrystal Z
SMILES: [H][C@]12[C@H](O)[C@]34C[C@@H](C[C@@H](OC(C)=O)[C@@]3([H])[C@@]1(CCCC2(C)C)COC4=O)C(=C)C=O
Compound: 1beta-hydroxymaprounic acid 3-p-hydroxybenzoate
SMILES: [H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)[C@H](O)C[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O
Compound: 2alpha-hydroxymaprounic acid 2,3-bis-p-hydroxybenzoate
SMILES: [H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](OC(=O)c1ccc(O)cc1)[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O
Compound: marianine
SMILES: [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)(C)O
Compound: marianoside A
SMILES: [H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])[C@]1(C)CO)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)(C)O)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: marianoside B
SMILES: [H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: marineosin A
SMILES: [H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@]1(O[C@@H](C)C2)N=C(C[C@H]1OC)c1ccc[nH]1
Compound: marineosin B
SMILES: [H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@@]1(O[C@@H](C)C2)N=C(C[C@@H]1OC)c1ccc[nH]1
Compound: (-)-marinopyrrole A
SMILES: Oc1ccccc1C(=O)c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O
Compound: (-)-marinopyrrole B
SMILES: Oc1ccccc1C(=O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)c(Br)c1C(=O)c1ccccc1O
Compound: marsupsin
SMILES: COc1cc(O)cc2OC(O)(Cc3ccc(O)cc3)C(=O)c12
Compound: martefragin A
SMILES: CC[C@H](C)C[C@H](N(C)C)c1nc(C(O)=O)c(o1)-c1c[nH]c2ccccc12
Compound: maslinic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: epi-maslinic acid
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
Compound: massadine(2+)
SMILES: [H][C@]12NC(=[NH2+])N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=[NH2+])N[C@@]1([H])O2
Compound: matsudone A
SMILES: CC1(C)Oc2cc(O)c3c(oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3=O)c2C=C1
Compound: maytenfolone A
SMILES: [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@]4(C)CC[C@]3(COC4=O)[C@H](O)C[C@]12C
Compound: mediomycin A
SMILES: CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(OS(O)(=O)=O)C(C)C(=O)C[C@H](O)C[C@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@@H](O)CCCN
Compound: mediomycin B
SMILES: CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(O)C(C)C(=O)C[C@H](O)C[C@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@@H](O)CCCN
Compound: megathyrin A
SMILES: [H][C@@]12CC[C@@H]3[C@@H](O)[C@]1(C(=O)C3=C)[C@@]1(O)C[C@]3([H])C(C)(C)CC[C@H](O)[C@@]23CO1
Compound: melemeleone B
SMILES: [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NCCS(O)(=O)=O)=CC1=O
Compound: melophlin P
SMILES: CCCCCCCCCCCCCCC\C(O)=C1/C(=O)C(C)N(C)C1=O
Compound: melophlin Q
SMILES: CC(C)CCCCCCCCCCC\C(O)=C1/C(=O)C(C)N(C)C1=O
Compound: melophlin R
SMILES: CCC(C)CCCCCCCCCC\C(O)=C1/C(=O)C(C)N(C)C1=O
Compound: melophlin S
SMILES: CCCCCCCCCC(C)CCC\C(O)=C1/C(=O)C(C)N(C)C1=O
Compound: metachromin S
SMILES: CC(C)CCNC1=CC(=O)C(O)=C(C\C=C(/C)CC[C@@]2(C)CCC=C(C)[C@H]2C)C1=O
Compound: metachromin T
SMILES: COc1cc(OC)c2O[C@@](C)(CC[C@@]3(C)CCC=C(C)[C@H]3C)C=Cc2c1O
Compound: 5-methoxy-8-(2'-hydroxy-3'-buthoxy-3'-methylbutyloxy)psoralen
SMILES: CCCCOC(C)(C)[C@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12
Compound: (3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate
SMILES: CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O
Compound: 9-methoxycanthin-6-one
SMILES: COc1ccc2c3ccnc4ccc(=O)n(c2c1)c34
Compound: 1-methoxycanthinone
SMILES: COc1cnc2ccc(=O)n3c4ccccc4c1c23
Compound: (+)-N-(methoxycarbonyl)-N-norboldine
SMILES: [H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1C(=O)OC)c23
Compound: 25-O-methoxycimigenol 3-O-alpha-L-arabinopyranoside
SMILES: [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC)O2
Compound: (R)-4''-methoxydalbergione
SMILES: C=1(C(C=C([C@@H](C2=CC=CC=C2)C=C)C(C1)=O)=O)OC
Compound: 7-methoxydeoxymorellin
SMILES: [H][C@@]12C[C@@]3(OC)C=C4C(=O)c5c(O)c6C=CC(C)(C)Oc6c(CC=C(C)C)c5O[C@@]14[C@@](CC=C(C)C)(OC2(C)C)C3=O
Compound: 4-methoxymagnaldehyde B
SMILES: COc1ccc(cc1\C=C\C=O)-c1cc(CC=C)ccc1O
Compound: 7-methoxypraecansone B
SMILES: CO\C(=C/C(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC)c1ccccc1
Compound: 6-methoxyspirotryprostatin B
SMILES: [H][C@@]12CCCN1C(=O)C1=C[C@]3([C@H](C=C(C)C)N1C2=O)C(=O)Nc1cc(OC)ccc31
Compound: methyl 3,5-di-O-caffeoyl quinate
SMILES: COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1
Compound: methyl 3,4-dihydroxy-5-(3'-methyl-2'-butenyl)benzoate
SMILES: COC(=O)c1cc(O)c(O)c(CC=C(C)C)c1
Compound: methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate
SMILES: COC(=O)c1ccc(N)cc1CC(O)C(C)(C)O
Compound: methyl brevifolincarboxylate
SMILES: COC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c12
Compound: 3'-(3-methyl-2-butenyl)-4'-O-beta-D-glucopyranosyl-4,2'-dihydroxychalcone
SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O
Compound: Pacificin C(rel)
SMILES: [H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@](C)(CC[C@]1(C)O2)C\C=C\C(C)(C)OO
Compound: Pacificin H(rel)
SMILES: [H][C@]12C[C@]1([H])[C@@](C)(CCC(OO)C(C)=C)CC\C(C)=C\[C@@H](C[C@]2(C)O)OC(C)=O
Compound: Pacificin K(rel)
SMILES: [H][C@]12C[C@]1([H])[C@@](C)(CCC=C(C)C)CC\C(C)=C\[C@@H](C[C@]2(C)O)OC(C)=O
Compound: Pacificin L(rel)
SMILES: [H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@@](C)(CCC3OC3(C)C)CC[C@]1(C)O2
Compound: Paecilopeptin
SMILES: CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](C=O)C(C)C
Compound: Paeonilide
SMILES: [H][C@]12CC(=O)O[C@@]1(CC(C)=O)OC[C@@H]2COC(=O)c1ccccc1
Compound: Paeonin A
SMILES: [H][C@]1(O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1
Compound: Paeonin B
SMILES: [H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1
Compound: palau'amide
SMILES: CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)\C(C)=C\C[C@H](OC(=O)[C@H](C)N(C)C1=O)[C@H](C)[C@H](O)CCCC#C
Compound: Panaxynol
SMILES: CCCCCCC\C=C/CC#CC#C[C@H](O)C=C
Compound: panaxydol
SMILES: CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](O)C=C
Compound: pancixanthone B
SMILES: CC1Oc2cc(O)c3c(oc4c(O)cccc4c3=O)c2C1(C)C
Compound: Panduratin A
SMILES: COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1
Compound: Panicutine
SMILES: [H][C@]12C[C@]3([H])[C@@]4(CC1=C)CC(=O)[C@]1([H])[C@@]5(C)C[C@@H](C[C@@]31[C@]([H])(N(C)C5)[C@@]4([H])C2=O)OC(C)=O
Compound: papyriflavonol A
SMILES: CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1O
Compound: Pelagiomicin A
SMILES: COc1ccc(COC(=O)[C@@H](N)C(C)(C)O)c2nc3cccc(C(O)=O)c3nc12
Compound: 6-n-Pentyl-alpha-pyrone
SMILES: C1(C=CC=C(O1)CCCCC)=O
Compound: malvalic acid
SMILES: CCCCCCCCC1=C(CCCCCCC(O)=O)C1
Compound: Performone B
SMILES: COc1cc(O)c2c(oc(C)cc2=O)c1C(O)CC(C)=C
Compound: Periglaucine A
SMILES: [H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21
Compound: Periglaucine B
SMILES: [H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21
Compound: Periglaucine C
SMILES: [H][C@@]12C[C@]34N(C)C(=O)C[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21
Compound: Periglaucine D
SMILES: [H][C@@]12C[C@]34N(C)[C@@H](CC(C)=O)C[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21
Compound: Persenone A
SMILES: CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O
Compound: Persenone B
SMILES: CCCCCCCCCCCCC\C=C\C(=O)CC(O)COC(C)=O
Compound: Pestalotheol C
SMILES: [H][C@]12C\C([C@@H](O)[C@]3([H])O[C@]13C[C@@H](O2)C(C)(C)O)=C\C=C(C)C
Compound: Petasiformin A
SMILES: CC(C)=CCc1cc(ccc1OS(O)(=O)=O)\C=C\C(O)=O
Compound: Peucedanone
SMILES: CC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O
Compound: malvidin
SMILES: COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O
Compound: PF 1163A
SMILES: CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1
Compound: PF 1163B
SMILES: CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1
Compound: phakellistatin 14
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
Compound: phelligridimer A
SMILES: Oc1ccc(cc1O)[C@H]1Oc2cc3\C=C\c4cc(O)c(O)cc4-c4c(O)cc(oc4=O)[C@@H]4[C@H](Oc5cc(\C=C\c6cc(O)c(O)cc6-c6c(O)cc(oc6=O)[C@H]1c2c(=O)o3)oc(=O)c45)c1ccc(O)c(O)c1
Compound: phelligridin G
SMILES: Oc1ccc(\C=C\C2=CC(=O)C3(O2)C(=Cc2cc(O)c(O)cc32)c2cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o2)cc1O
Compound: phomacin A
SMILES: [H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\C=C/[C@@H](O)[C@@H](O)[C@@H](C)C\C(C)=C\2
Compound: phomacin B
SMILES: [H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\C=C/[C@@H](O)C[C@@H](CO)C\C(C)=C\2
Compound: phomacin C
SMILES: [H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13C(=O)\C=C\[C@@H](O)C[C@@H](CO)C\C(C)=C\2
Compound: phomoxanthone A
SMILES: C[C@@H]1CC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5C(=O)C6=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]6(COC(C)=O)Oc45)c3O[C@]2(COC(C)=O)[C@@H]1OC(C)=O
Compound: phomoxanthone B
SMILES: C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc(O)c2C(=O)C3=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)Oc12
Compound: phosphatoquinone A
SMILES: CC(C)=CCC\C(C)=C\C[C@]12O[C@@]1(C)C(=O)c1c(O)cc(O)cc1C2=O
Compound: phosphatoquinone B
SMILES: CC(C)=CCC\C(C)=C\CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O
Compound: phoyunbene A
SMILES: COc1cc(O)cc(\C=C\c2ccc(OC)c(O)c2OC)c1
Compound: phoyunbene B
SMILES: COc1cc(O)cc(\C=C\c2ccc(O)c(OC)c2OC)c1
Compound: phoyunbene C
SMILES: COc1cc(O)cc(\C=C\c2cccc(O)c2OC)c1
Compound: phoyunbene D
SMILES: COc1cc(O)cc(\C=C\c2cccc(OC)c2OC)c1
Compound: Pipercyclobutanamide A(rel)
SMILES: O=C(\C=C/[C@@H]1[C@@H](\C=C\c2ccc3OCOc3c2)[C@@H]([C@H]1c1ccc2OCOc2c1)C(=O)N1CCCCC1)N1CCCCC1
Compound: Piptamine(antibiotic)
SMILES: CCCCCCCCCCCCCCCN(C)Cc1ccccc1
Compound: Plastoquinone 1
SMILES: C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC\C(C)=C\Cc1cc(O)cc(C)c1O
Compound: Plastoquinone 2
SMILES: CC(C)([C@@H](CC\C(=C\CC\C(=C\CC\C(\C)=C\CC1=CC(=O)C=C(C)C1=O)\C)\C)O)O
Compound: Platycodon saponin 1
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@H](O)[C@]24OC(=O)[C@@]5(CCC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(CO)CO
Compound: Platycodon saponin 2
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])C[C@H](O)[C@]35OC(=O)[C@@]6(CCC(C)(C)C[C@@]36[H])[C@H](O)C[C@@]45C)[C@]2(C)CO)[C@@H]1O
Compound: Plectranthol A
SMILES: CC(C)c1cc2C=C[C@@]3(C)C(=CCC[C@]3(C)COC(=O)c3ccc(O)c(O)c3)c2c(O)c1O
Compound: Plectranthol B
SMILES: [H][C@@]12CCc3cc(C(C)C)c(OC(=O)C=C(C)C)c(O)c3[C@@]1(C)CCC[C@]2(C)COC(=O)c1ccc(O)c(O)c1
Compound: pleosporone
SMILES: Cc1cc(O)c2C(=O)C3=C(C[C@H](O)[C@H](O)[C@@H]3O)C(=O)c2c1
Compound: PM-94128
SMILES: [H][C@]1(Cc2cccc(O)c2C(=O)O1)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(C)C
Compound: Pochonin G
SMILES: [H][C@@]12C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3Cc3ccc(C[C@@]1([H])O2)o3
Compound: Polacandrin
SMILES: [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@@]1([H])[C@@]2(C)CC[C@@]2([H])C(C)(C)[C@H](O)C[C@@H](O)[C@]12C)[C@]1(C)CC[C@H](O1)C(C)(C)O
Compound: Polpunonic acid
SMILES: [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(O)=O
Compound: Polyhydroxylated cyclic sulfoxide
SMILES: OC1CC(O)C(O)C(O)CS(=O)CC(O)C(O)C(O)C(O)C1
Compound: polyketomycin
SMILES: [H][C@@]1(CC[C@]([H])(O[C@H]2C[C@@](C)(O)[C@H](OC(=O)c3c(C)ccc(C)c3O)[C@H](C)O2)[C@@H](C)O1)O[C@@H]1C(=O)\C(=C(\C)O)C(=O)[C@@]2(O)C(=O)c3c(O)c4C(=O)C=C(OC)C(=O)c4c(C)c3C[C@@]12O
Compound: Pomolic acid
SMILES: [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C
Compound: (2S)-poncirin
SMILES: COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1
Compound: Pordamacrine A, (rel)-
SMILES: [H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1(O)[C@H](C)CN(C2)[C@]31O)C(=O)OC
Compound: Pordamacrine B, (rel)-
SMILES: [H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1([H])[C@H](C)CN(C2)[C@]31O)C(=O)OC
Compound: Porrigenic acid
SMILES: CCCC[C@H](O)\C=C\C=C\C(=O)CCCCCCCC(O)=O
Compound: Propindilactone L
SMILES: [H][C@@]1(O[C@]23[C@H](C[C@]4(O)C[C@]56OC(=O)[C@H](O)[C@@]5([H])OC(C)(C)[C@]6([H])CC[C@@]4([H])[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@H]1C)OC(C)=O)[C@@]1([H])OC(=O)[C@@]2(C)O[C@@]12[H]
Compound: Propolis neoflavonoid 1
SMILES: [H][C@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1
Compound: Propolis neoflavonoid 2
SMILES: [H][C@@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1
Compound: Protoxylocarpin A
SMILES: [H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O
Compound: Protoxylocarpin B
SMILES: [H][C@@]1(C[C@]([H])([C@@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O
Compound: Protoxylocarpin C
SMILES: [H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)OCC
Compound: Protoxylocarpin D
SMILES: [H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O
Compound: Protoxylocarpin E
SMILES: [H][C@@]1(C[C@]([H])([C@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])[C@@]2(C)[C@@H](C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)OC(C)=O)[C@@H](O)C(C)(C)O
Compound: Przewalskin B
SMILES: [H][C@]12OC(=O)[C@]3(O)C(=O)C(=C[C@]13CCC1C2=CCCC1(C)C)C(C)C
Compound: Pseudopteroxazole
SMILES: [H][C@]12CC[C@H](C)c3c1c([C@@H](C[C@@H]2C)C=C(C)C)c(C)c1ncoc31
Compound: seco-Pseudopteroxazole
SMILES: [H][C@@]1(CC[C@@H](C)c2c1cc(C)c1ncoc21)[C@@H](C)CCC=C(C)C
Compound: Pterocidin
SMILES: CC\C=C\C=C(/OC)C(O)C(C)CC(OC)\C=C\C=C\C1OC(=O)C=CC1OC
Compound: Pulchellalactum
SMILES: CC(C)\C=C1NC(=O)C=C/1C
Compound: Mancinellin
SMILES: CCCCCCCCC\C=C\C=C\C=C\C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C
Compound: Pulsatilla saponin D
SMILES: [H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 6-(9'-Purine-6',8'-diolyl)-2beta-suberosanone
SMILES: [H][C@@]12CC[C@H](C)[C@]3(CC1(C)C)[C@@H](Cn1c(O)nc4c(O)ncnc14)C(=O)C[C@]23[H]
Compound: 1,5,6-trihydroxy-6',6'-dimethyl-2H-pyrano(2',3':3,4)-2-(3-methylbut-2-enyl)xanthone
SMILES: CC(C)=CCc1c(O)c2c(oc3c(O)c(O)ccc3c2=O)c2C=CC(C)(C)Oc12
Compound: 1,6,7-trihydroxy-6',6'-dimethyl-2H-pyrano(2',3':3,2)-4-(3-methylbut-2-enyl)xanthone
SMILES: CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc1cc(O)c(O)cc1c2=O
Compound: pyripyropene I
SMILES: CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC
Compound: pyripyropene J
SMILES: CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)CC)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@H]23)-c2cccnc2)[C@]1(C)COC(C)=O
Compound: pyripyropene K
SMILES: CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC
Compound: pyripyropene L
SMILES: CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(C)=O
Compound: Pyrolaside B
SMILES: Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Oc2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c2O)c1O
Compound: 6-(2-Pyrrolidinone-5-yl)-(-)-epicatechin
SMILES: O[C@@H]1Cc2c(O)c(C3CCC(=O)N3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Compound: 1-Phenyl-5-heptene-1,3-diyne
SMILES: C\C=C\C#CC#Cc1ccccc1
Compound: 8-(2-Pyrrolidinone-5-yl)-(-)-epicatechin
SMILES: O[C@@H]1Cc2c(O)cc(O)c(C3CCC(=O)N3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: oblonganoside A
SMILES: [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])C(C)=C(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1(C)CO[C@@H](CO)O2
Compound: obochalcolactone
SMILES: [H][C@@]1(CC=CC(=O)O1)C[C@@H]1C[C@@]2([H])C[C@@](O1)(Oc1c(C(=O)\C=C\c3ccccc3)c(O)cc(O)c21)\C=C\c1ccccc1
Compound: obolactone
SMILES: C1=CC=CC(/C=C/C2=CC(C[C@](O2)(C[C@H]3CC=CC(O3)=O)[H])=O)=C1
Compound: obtusafuran
SMILES: COc1cc2O[C@H]([C@H](C)c2cc1O)c1ccccc1
Compound: obyanamide
SMILES: CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nc(cs2)C(=O)N1
Compound: oceanalin A
SMILES: [H][C@@]1(O[C@H](CCCCCCCCCCCC\C=C\C(CCCCCCCC2NCCc3cc(O)c(O)cc23)OC)[C@@H](C)N)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Compound: ochracenomicin A
SMILES: CC1CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)c1c(O)cccc1C3=O
Compound: ochrocarpinone A
SMILES: CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(C3)OO)C1(C)C
Compound: ochrocarpinone B
SMILES: CC(C)=CCC1CC2(CC=C(C)C)C(=O)C3=C(OC(C3)C(C)(C)O)C(C(=O)c3ccccc3)(C2=O)C1(C)C
Compound: ochrocarpinone C
SMILES: CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C3)C(C)(C)O)C1(C)C
Compound: ochrocarpin A
SMILES: CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1
Compound: ochrocarpin B
SMILES: CC(C)CC(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1
Compound: ochrocarpin C
SMILES: CC(C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1
Compound: ochrocarpin D
SMILES: CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)OC)-c1ccccc1
Compound: ochrocarpin E
SMILES: CC(C)C(=O)c1c(O)c2CC(Oc2c2c(cc(=O)oc12)-c1ccccc1)C(C)(C)O
Compound: ochrocarpin F
SMILES: CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@H](CC)OC(C)=O
Compound: ochrocarpin G
SMILES: CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@@H](CC)OC(C)=O
Compound: oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)CO[C@@]3([H])O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C(O)=O)C3(C)C)[C@@H]2O)[C@H](O)[C@H]1O
Compound: oleoyl danshenxinkun A
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c(ccc3c(C)cccc23)C1=O
Compound: mangiferin
SMILES: [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O
Compound: oleoyl neocryptotanshinone
SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c3CCCC(C)(C)c3ccc2C1=O
Compound: onosmin A
SMILES: Cc1ccc(CNc2ccccc2C(O)=O)cc1
Compound: onosmin B
SMILES: COC(=O)c1ccccc1NCc1ccc(C)cc1
Compound: ophioglonin
SMILES: Oc1cc(O)c2c(c1)oc1-c3ccc(O)c(O)c3COc1c2=O
Compound: orbiculin A
SMILES: [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O
Compound: orbiculin D
SMILES: [H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O
Compound: orbiculin E
SMILES: [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O
Compound: orbiculin F
SMILES: [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1
Compound: orbiculin G
SMILES: [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1
Compound: orbiculin H
SMILES: [H][C@]12[C@@H](OC(C)=O)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O
Compound: orbiculin I
SMILES: [H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1
Compound: Celafolin A-1
SMILES: [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)\C=C\c1ccccc1)OC(C)=O
Compound: Ejap-2
SMILES: [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O
Compound: 2-beta-benzoyloxy Ejpa-2
SMILES: [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(=O)c1ccccc1
Compound: Triptogelin C-1
SMILES: [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O
Compound: oriciacridone C
SMILES: CC(=C)[C@H]1Cc2c(O1)cc(O)c1c2[nH]c2c(O)cccc2c1=O
Compound: oriciacridone F
SMILES: CC1(C)CCc2c(O1)c(C1CC(C)(C)Oc3cc(O)c4c([nH]c5c(O)cccc5c4=O)c13)c(O)c1c2[nH]c2c(O)cccc2c1=O
Compound: oryzafuran
SMILES: COC(=O)c1c(oc2cc(O)cc(O)c12)-c1ccc(O)c(O)c1
Compound: 7-oxo-10alpha-cucurbitadienol
SMILES: [H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C
Compound: 7-oxo-3,8,9-trihydroxy staurosporine
SMILES: [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccc(O)c(O)c3c3c4C(=O)NC(=O)c4c4c5cc(O)ccc5n2c4c13
Compound: 7-oxo-8,9-dihydroxy-4'-N-demethyl staurosporine
SMILES: [H][C@]12C[C@@H](N)[C@@H](OC)[C@](C)(O1)n1c3ccc(O)c(O)c3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13
Compound: 7-oxohernangerine
SMILES: COc1c(O)ccc2C(=O)c3nccc4cc5OCOc5c(-c12)c34
Compound: 18-oxotryprostatin A
SMILES: [H][C@@]1(Cc2c([nH]c3cc(OC)ccc23)C(=O)C=C(C)C)NC(=O)[C@]2([H])CCCN2C1=O
Compound: oxypeucedanin hydrate acetonide
SMILES: CC1(C)OC(COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1
Compound: lorcaserin hydrochloride hemihydrate
SMILES: O.Cl.Cl.C[C@H]1CNCCc2ccc(Cl)cc12.C[C@H]1CNCCc2ccc(Cl)cc12
Compound: trans,polycis-decaprenyl phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(O)=O
Compound: carboxyspermidine
SMILES: NCCCNCCC[C@H](N)C(O)=O
Compound: tris acetate
SMILES: CC(O)=O.NC(CO)(CO)CO
Compound: sodium dithionite
SMILES: [Na+].[Na+].[O-]S(=O)S([O-])=O
Compound: ammonium fluoride
SMILES: [F-].[H][N+]([H])([H])[H]
Compound: potassium fluoride
SMILES: [F-].[K+]
Compound: carnosinate
SMILES: NCCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O
Compound: alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O
Compound: avanafil
SMILES: COc1ccc(CNc2nc(ncc2C(=O)NCc2ncccn2)N2CCC[C@H]2CO)cc1Cl
Compound: alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: pseudooxynicotinium(1+)
SMILES: C[NH2+]CCCC(=O)c1cccnc1
Compound: 4-oxo-4-(pyridin-3-yl)butanal
SMILES: O=CCCC(=O)c1cccnc1
Compound: florbetapir F-18
SMILES: CNc1ccc(\C=C\c2ccc(OCCOCCOCC[18F])nc2)cc1
Compound: trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: 4-(methylamino)butyric acid zwitterion
SMILES: C[NH2+]CCCC([O-])=O
Compound: alpha-Tyvp-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)C[C@@H]1O
Compound: [3)-alpha-D-Galp-(1->2)-[alpha-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->]3
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@@H]1O
Compound: (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate(2-)
SMILES: O\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O
Compound: (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-)
SMILES: O\C(=C/C=C/C(=O)/C=C/C([O-])=O)C([O-])=O
Compound: Mansonone C
SMILES: CC(C)c1ccc(C)c2C(=O)C(=O)C(C)=Cc12
Compound: alpha-Parp-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp
SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@@H]1O
Compound: 5-nitro-o-toluidine
SMILES: Cc1ccc(cc1N)[N+]([O-])=O
Compound: o-toluidine
SMILES: Cc1ccccc1N
Compound: 4-(6-hydroxypyridin-3-yl)-4-oxobutyrate
SMILES: Oc1ccc(cn1)C(=O)CCC([O-])=O
Compound: (+)-5-oxo-1,2-campholide
SMILES: CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O
Compound: (3R)-11-cis-3-hydroxyretinal
SMILES: CC(/C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=O
Compound: tafluprost
SMILES: CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COc1ccccc1
Compound: 1-phenylethanol
SMILES: CC(O)c1ccccc1
Compound: Maprotiline
SMILES: CNCCCC12CCC(c3ccccc13)c1ccccc21
Compound: ivacaftor
SMILES: CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Compound: vismodegib
SMILES: CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Compound: 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: aureusidin 6-O-beta-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)\C(Oc3c2)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: bracteatin 6-O-beta-glucoside
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(Oc3c2)=Cc2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Compound: alpha-D-Glcp-(1->3)-L-Rhap
SMILES: C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Compound: Maprotiline hydrochloride
SMILES: Cl.C1CC2C=3C(C1(C4=C2C=CC=C4)CCCNC)=CC=CC3
Compound: axitinib
SMILES: CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Compound: alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-)
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C
Compound: alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-)
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C
Compound: ingenol mebutate
SMILES: [H][C@@]12C=C(CO)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(\C)=C/C)C(C)=C[C@]3([C@H](C)C[C@]3([H])[C@@]1([H])C3(C)C)C2=O
Compound: UDP-alpha-D-galactose(2-)
SMILES: OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: UDP-alpha-D-galactofuranose(2-)
SMILES: [H][C@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: alanine zwitterion
SMILES: CC([NH3+])C([O-])=O
Compound: ruxolitinib phosphate
SMILES: OP(O)(O)=O.N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Compound: ergosta-5,7-dien-3beta-ol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C
Compound: ruxolitinib
SMILES: N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Compound: Marasmic acid
SMILES: CC1(C)C[C@H]2C=C(C=O)[C@]34C[C@@]3([C@H]2C1)C(=O)OC4O
Compound: 2-nitro-p-toluidine
SMILES: Cc1ccc(N)c(c1)[N+]([O-])=O
Compound: citrullinate
SMILES: NC(CCCNC(N)=O)C([O-])=O
Compound: (2-nitrophenoxy)acetic acid
SMILES: OC(=O)COc1ccccc1[N+]([O-])=O
Compound: creatinate
SMILES: CN(CC([O-])=O)C(N)=N
Compound: 2-amino-5-nitrobenzenesulfonic acid
SMILES: Nc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O
Compound: 4-nitrobenzaldehyde
SMILES: [O-][N+](=O)c1ccc(C=O)cc1
Compound: 2-nitrobenzaldehyde
SMILES: [H]C(=O)c1ccccc1[N+]([O-])=O
Compound: 4-nitrobenzohydrazide
SMILES: NNC(=O)c1ccc(cc1)[N+]([O-])=O
Compound: trans,octacis-decaprenylphospho-beta-D-ribofuranose
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: Marchantin A
SMILES: Oc1cc2CCc3cccc(Oc4c(O)cccc4CCc4ccc(Oc(c2)c1O)cc4)c3
Compound: 4-(4-nitrophenylazo)resorcinol
SMILES: Oc1ccc(c(O)c1)\N=N\c1ccc(cc1)[N+]([O-])=O
Compound: 4-nitrophenylhydrazine
SMILES: NNc1ccc(cc1)[N+]([O-])=O
Compound: 2,4-dinitrophenylhydrazine
SMILES: NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Compound: (2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioic acid
SMILES: OC(=O)CCC(=O)\C=C\C=C(/O)C(O)=O
Compound: trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-)
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O
Compound: (2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid
SMILES: OC(=O)\C=C\C(=O)\C=C\C=C(/O)C(O)=O
Compound: maritimetin
SMILES: Oc1ccc(\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O
Compound: fructosylglycinate
SMILES: [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC([O-])=O
Compound: ecgononium methyl ester(1+)
SMILES: [H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)[NH+]2C
Compound: 4-oxo-4-(pyridin-3-yl)butanoate
SMILES: [O-]C(=O)CCC(=O)c1cccnc1
Compound: (2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoate
SMILES: [H]C(=O)\C=C/C=C(/O)C([O-])=O
Compound: 2,6-dihydroxypseudooxynicotinium(1+)
SMILES: C[NH2+]CCCC(=O)c1ccc(O)nc1O
Compound: 4-nitro-6-oxohepta-2,4-dienedioate
SMILES: [O-]C(=O)\C=C\C(=C/C(=O)C([O-])=O)[N+]([O-])=O
Compound: 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid
SMILES: OC(=O)CCC(=O)c1ccc(O)nc1
Compound: (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate
SMILES: OC(\C=C\C([O-])=O)=C/C=O
Compound: isoglutamate(1-)
SMILES: [NH3+]C(CC([O-])=O)CC([O-])=O
Compound: (+)-marmesin
SMILES: [H][C@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O
Compound: olivetolate
SMILES: CCCCCc1cc(O)cc(O)c1C([O-])=O
Compound: 4-oxo-4-(pyridin-3-yl)butanoic acid
SMILES: OC(=O)CCC(=O)c1cccnc1
Compound: homocysteinate
SMILES: NC(CCS)C([O-])=O
Compound: 5-oxo-1,2-campholide
SMILES: CC1(C)C2CC(=O)OC1(C)CC2=O
Compound: olivetolic acid
SMILES: CCCCCc1cc(O)cc(O)c1C(O)=O
Compound: 3,5,7-trioxododecanoyl-CoA(4-)
SMILES: CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 4-hydroxy-6-pentylpyran-2-one
SMILES: C1(C=C(C=C(O1)CCCCC)O)=O
Compound: 4-hydroxy-6-(2-oxoheptyl)pyran-2-one
SMILES: C1(C=C(C=C(O1)CC(CCCCC)=O)O)=O
Compound: Marrubiin
SMILES: C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCc1ccoc1
Compound: olivetol
SMILES: CCCCCc1cc(O)cc(O)c1
Compound: cannabinerolate
SMILES: CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C([O-])=O
Compound: cannabigerolate
SMILES: CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O
Compound: Delta(9)-tetrahydrocannabinolate
SMILES: [H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C([O-])=O)c(CCCCC)cc1OC2(C)C
Compound: Delta(9)-tetrahydrocannabinol
SMILES: [H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)cc(CCCCC)cc1OC2(C)C
Compound: Mascaroside
SMILES: C[C@@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@@H]21)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O
Compound: (-)-matairesinol
SMILES: COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O
Compound: mycophenolic acid O-acyl-glucuronide(1-)
SMILES: COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O
Compound: N-(2-hydroxydocosanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-(docosanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-(docosanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-(2-hydroxydocosanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-(tetracosanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-(2-hydroxytetracosanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: Matricin
SMILES: C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]1C(C=C[C@@]1(C)O)=C(C)C[C@@H]2OC(C)=O
Compound: N-(tetracosanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-(2-hydroxytetracosanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-hexacosanoylicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-(2-hydroxyhexacosanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-(2-hydroxyhexacosanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-(eicosanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: N-(2-hydroxyeicosanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC
Compound: 1-phenylethylamine
SMILES: CC(N)c1ccccc1
Compound: Matrine
SMILES: O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
Compound: N-(eicosanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: hypusinate
SMILES: NCC[C@@H](O)CNCCCC[C@H](N)C([O-])=O
Compound: beta-D-Galp-(1->3)-[beta-Neup5Ac-(2->6)]-alpha-D-GalpNAc
SMILES: [H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Compound: N-(2-hydroxyeicosanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-(octadecanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
Compound: N-(2-hydroxyoctadecanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC
Compound: N-(octadecanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
Compound: N-(2-hydroxyoctadecanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC
Compound: kynureninate
SMILES: NC(CC(=O)c1ccccc1N)C([O-])=O
Compound: S-adenosyl-L-homocysteinate
SMILES: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O
Compound: maytansine
SMILES: CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
Compound: L-kynureninate
SMILES: N[C@@H](CC(=O)c1ccccc1N)C([O-])=O
Compound: L-dopa(1-)
SMILES: N[C@@H](Cc1ccc(O)c(O)c1)C([O-])=O
Compound: N(omega)-methyl-L-argininate
SMILES: CNC(=N)NCCC[C@H](N)C([O-])=O
Compound: N-(hexadecanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
Compound: N-(2-hydroxyhexadecanoyl)eicosasphinganine
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC
Compound: N-(hexadecanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
Compound: Mazindol
SMILES: C1=CC=C2C(=C1)C=3N(C2(C=4C=CC(=CC4)Cl)O)CCN3
Compound: N-(2-hydroxyhexadecanoyl)-4-hydroxyeicosasphinganine
SMILES: CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC
Compound: N-docosanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-(2-hydroxydocosanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-docosanoyl-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: N-(2-hydroxydocosanoyl)-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: lipoxin A4(1-)
SMILES: CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O
Compound: N-eicosanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-(2-hydroxyeicosanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-eicosanoyl-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: Mearsine
SMILES: CC1CC2CC(=O)C1C(C)=N2
Compound: N-(2-hydroxyeicosanoyl)-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: lipoxin B4(1-)
SMILES: CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O
Compound: O-phosphonatooxyserine(2-)
SMILES: [NH3+]C(COP([O-])([O-])=O)C([O-])=O
Compound: N-octodecanoylsphinganine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-(2-hydroxyoctadecanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
Compound: N-octadecanoyl-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-)
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OC[C@H]([NH3+])C([O-])=O
Compound: D-octopine(1-)
SMILES: C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O
Compound: mebendazole
SMILES: COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1
Compound: S-adenosyl-L-methioninate
SMILES: C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: N-(2-hydroxyoctadecanoyl)-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Compound: N-hexadecanoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
Compound: N-(2-hydroxyhexadecanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC
Compound: N-(2-hydroxyhexadecanoyl)-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC
Compound: N-tetradecanoylsphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC
Compound: N-(2-hydroxytetradecanoyl)sphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC
Compound: N-tetradecanoyl-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC
Compound: N-(2-hydroxytetradecanoyl)-4-hydroxysphinganine
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC
Compound: N(alpha),N(alpha),N(alpha)-trimethyl-L-histidinium(1+)
SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(O)=O
Compound: Mecambrine
SMILES: CN1CCc2cc3OCOc3c3c2[C@@H]1CC31C=CC(=O)C=C1
Compound: S-methyl-L-methioninate
SMILES: C[S+](C)CC[C@H](N)C([O-])=O
Compound: glyphosate(2-)
SMILES: OP([O-])(=O)CNCC([O-])=O
Compound: Mecamylamine
SMILES: CNC1(C)C2CCC(C2)C1(C)C
Compound: Mecamylamine hydrochloride
SMILES: C1(C2CC(C1(C)C)CC2)(C)NC.Cl
Compound: Delta(9)-tetrahydrocannabinolic acid
SMILES: [H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C(O)=O)c(CCCCC)cc1OC2(C)C
Compound: cannabinerolic acid
SMILES: CCCCCc1cc(O)c(C\C=C(\C)CCC=C(C)C)c(O)c1C(O)=O
Compound: cannabigerolic acid
SMILES: CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C(O)=O
Compound: 3,5,7-trioxododecanoyl-CoA
SMILES: CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: Meclizine
SMILES: Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1
Compound: alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: heptane-1,2,3-triol
SMILES: CCCCC(O)C(O)CO
Compound: ytterbium(III) chloride
SMILES: [Cl-].[Cl-].[Cl-].[Yb+3]
Compound: decyl beta-D-maltopyranoside
SMILES: CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Compound: tris phosphate
SMILES: OP(O)(O)=O.NC(CO)(CO)CO
Compound: potassium 2-(N-morpholino)ethanesulfonate
SMILES: [K+].[O-]S(=O)(=O)CCN1CCOCC1
Compound: 1-Phenylhepta-1,3,5-triyne
SMILES: CC#CC#CC#Cc1ccccc1
Compound: meclofenamic acid
SMILES: Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Compound: tris maleate
SMILES: NC(CO)(CO)CO.NC(CO)(CO)CO.OC(=O)\C=C/C(O)=O
Compound: alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid
SMILES: OC(=O)\C=C\C(O)=C\C=O
Compound: 4-nitro-6-oxohepta-2,4-dienedioic acid
SMILES: OC(=O)\C=C\C(=C/C(=O)C(O)=O)[N+]([O-])=O
Compound: 1-deoxysphinganine
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N
Compound: dimethylmyleran
SMILES: CC(CCC(C)OS(C)(=O)=O)OS(C)(=O)=O
Compound: 1-deoxymethylsphinganine(1+)
SMILES: CCCCCCCCCCCCCCC[C@@H](O)C[NH3+]
Compound: 1-deoxysphinganine(1+)
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+]
Compound: sodium meclofenamate (anhydrous)
SMILES: [Na+].Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl
Compound: (2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoic acid
SMILES: [H]C(=O)\C=C/C=C(/O)C(O)=O
Compound: chlorantraniliprole
SMILES: C=1(N(N=C(C1)Br)C=2C(=CC=CN2)Cl)C(NC=3C(=CC(=CC3C(=O)NC)Cl)C)=O
Compound: ecgonone methyl ester
SMILES: [H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)N2C
Compound: 4-nitro-1,2-phenylenediamine
SMILES: Nc1ccc(cc1N)[N+]([O-])=O
Compound: trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: UDP-alpha-D-galactofuranose
SMILES: [H][C@]1(O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO
Compound: UDP-alpha-D-galactose
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Compound: Meclofenoxate
SMILES: CN(C)CCOC(=O)COc1ccc(Cl)cc1
Compound: 4-nitrotoluene-2-sulfonic acid
SMILES: Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O
Compound: nitroxoline
SMILES: Oc1ccc([N+]([O-])=O)c2cccnc12
Compound: alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C
Compound: 1-iodo-3-nitrobenzene
SMILES: [O-][N+](=O)c1cccc(I)c1
Compound: alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol
SMILES: [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C
Compound: 2-acetyl-1-pyrroline
SMILES: CC(=O)C1=NCCC1
Compound: 2,2'-dinitrobiphenyl
SMILES: [O-][N+](=O)c1ccccc1-c1ccccc1[N+]([O-])=O