introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydrate obtained by combining oxyphenbutazone with one molar equivalent of water. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a gout suppressant, an antipyretic, an antimicrobial agent and an antineoplastic agent. It contains an oxyphenbutazone.
IUPAC name: 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate
SMILES: CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O].[O]
InChI: InChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2
Topological polar surface area: 61.8
The molecule is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.
IUPAC name: [(7R,8aS)-8a-hydroxy-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate
SMILES: C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)CO1
SELFIES: [C][/C][=C][/C][=C][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C21H20O8/c1-4-5-14-7-12-8-16(24)20(3,19(26)21(12,27)10-28-14)29-18(25)17-11(2)6-13(22)9-15(17)23/h4-9,22-23,27H,10H2,1-3H3/b5-4+/t20-,21-/m1/s1
Topological polar surface area: 130.0
XLogP: 2.3
The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, an organosulfonic acid, an ether and an aromatic amide.
IUPAC name: 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
SMILES: COCC(C)N(C(=O)CS(=O)(=O)O)c1c(C)csc1C
SELFIES: [C][O][C][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C]
InChI: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
Topological polar surface area: 121.0
XLogP: 0.9
The molecule is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3, 11 and 14 respectively by oxo, hydroxy and methoxy groups. It is found in Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, an aromatic ether, a cyclic ketone and a carbotricyclic compound.
IUPAC name: (4aS,10aR)-5-hydroxy-8-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILES: COc1c(C(C)C)cc(O)c2c1CC[C@H]1C(C)(C)C(=O)CC[C@]21C
SELFIES: [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][=N][Ring1][=Branch2][C]
InChI: InChI=1S/C21H30O3/c1-12(2)14-11-15(22)18-13(19(14)24-6)7-8-16-20(3,4)17(23)9-10-21(16,18)5/h11-12,16,22H,7-10H2,1-6H3/t16-,21-/m0/s1
Topological polar surface area: 46.5
XLogP: 4.8
The molecule is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.
IUPAC name: (2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxyoxane-2-carboxylic acid
SMILES: C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O1
SELFIES: [C][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][C][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C]
InChI: InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)4-8(21)13(26)15(34-18)11(24)7-32-19(17(29)30)5-9(22)12(25)14(33-19)10(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1
Topological polar surface area: 253.0
XLogP: -3.5
The molecule is an oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic.
IUPAC name: 1,4-dioxine
SMILES: C1=COC=CO1
SELFIES: [C][=C][O][C][=C][O][Ring1][=Branch1]
InChI: InChI=1S/C4H4O2/c1-2-6-4-3-5-1/h1-4H
Topological polar surface area: 18.5
XLogP: 0.2
The molecule is a ketohexose bisphosphate that is D-fructose substituted by phosphate groups at positions 1 and 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-fructose.
IUPAC name: [(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate
SMILES: O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
Topological polar surface area: 211.0
XLogP: -5.4
The molecule is a hydrate that is the tetrahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
IUPAC name: disodium;dioxido(dioxo)molybdenum;tetrahydrate
SMILES: O.O.O.O.[Mo].[Na+].[Na+].[O-].[O-].[O].[O]
SELFIES: [O].[O].[O].[O].[Mo].[Na+1].[Na+1].[O-1].[O-1].[OH0].[OH0]
InChI: InChI=1S/Mo.2Na.4H2O.4O/h;;;4*1H2;;;;/q;2*+1;;;;;;;2*-1
Topological polar surface area: 84.3
The molecule is an organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4. It is an organoiodine compound, a dimethoxybenzene and a member of amphetamines. It derives from an amphetamine.
IUPAC name: 1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine
SMILES: COc1cc(CC(C)N)c(OC)cc1I
SELFIES: [C][O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][I]
InChI: InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
Topological polar surface area: 44.5
XLogP: 2.5
The molecule is an iminium ion obtained by protonation of the imino group of new fuchsin free base. It is a conjugate acid of a new fuchsin free base.
IUPAC name: [4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
SMILES: CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1=[NH2+]
SELFIES: [C][C][=C][C][=Branch2][Ring1][S][=C][Branch1][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=NH2+1]
InChI: InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3/p+1
Topological polar surface area: 77.6
XLogP: 4.4
The molecule is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and an enol.
IUPAC name: (2R,3R,4R)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(O)C1=C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)C(O)O[C@@H]2COS(=O)(=O)O)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][Ring2][Ring1][=N]
InChI: InChI=1S/C12H19NO17S2/c14-4-3(13-31(21,22)23)11(20)28-2(1-27-32(24,25)26)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-5,7-8,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,7-,8-,11?,12-/m1/s1
Topological polar surface area: 313.0
XLogP: -5.0
The molecule is a ring assembly obtained by 1,1'-coupling of two molecules of (3E)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[b]indol-2(3H)-one. A UV-screening molecule produced by many strains of cyanobacteria. It has a role as a biological pigment, a bacterial metabolite and an ultraviolet filter. It is an organic heterotricyclic compound, a polyphenol, an enone, an organonitrogen heterocyclic compound and a ring assembly.
IUPAC name: (3E)-3-[(4-hydroxyphenyl)methylidene]-1-[(3E)-3-[(4-hydroxyphenyl)methylidene]-2-oxocyclopenta[b]indol-1-yl]cyclopenta[b]indol-2-one
SMILES: O=C1C(C2=C3C(=Nc4ccccc43)/C(=C\c3ccc(O)cc3)C2=O)=C2C(=Nc3ccccc32)/C1=C\c1ccc(O)cc1
SELFIES: [O][=C][C][Branch2][Ring2][Branch1][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][/C][Ring2][Ring1][P][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H/b25-17+,26-18+
Topological polar surface area: 99.3
XLogP: 5.9
The molecule is a benzoxazine that is 4H-3,1-benzoxazin-4-one substituted by a phenyl group at position 2. It is a postemergence herbicide used for the control of annual weeds in cereal crops, maize, and rice. It has a role as a herbicide.
IUPAC name: 2-phenyl-3,1-benzoxazin-4-one
SMILES: O=c1oc(-c2ccccc2)nc2ccccc12
SELFIES: [O][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H
Topological polar surface area: 38.7
XLogP: 2.9
The molecule is an isocyanide having a cyclohexyl group attached to nitrogen. It is a conjugate base of a cyclohexyl isocyanide(1+).
IUPAC name: isocyanocyclohexane
SMILES: [C-]#[N+]C1CCCCC1
SELFIES: [C-1][#N+1][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
Topological polar surface area: 4.4
XLogP: 1.7
The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of 1,3-thiazoles.
IUPAC name: N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
SMILES: CC(O)=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C]
InChI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
Topological polar surface area: 125.0
XLogP: -0.1
The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine substituted by a 2-[3-(morpholin-4-yl)anilino]pyrimidin-4-yl group at position 3 and an ethoxy group at position 6. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a pyrazolopyridazine and an aromatic ether.
IUPAC name: 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILES: CCOc1ccc2c(-c3ccnc(Nc4cccc(N5CCOCC5)c4)n3)cnn2n1
SELFIES: [C][C][O][C][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=N][N][Ring2][Ring1][Branch2][N][=Ring2][Ring1][N]
InChI: InChI=1S/C22H23N7O2/c1-2-31-21-7-6-20-18(15-24-29(20)27-21)19-8-9-23-22(26-19)25-16-4-3-5-17(14-16)28-10-12-30-13-11-28/h3-9,14-15H,2,10-13H2,1H3,(H,23,25,26)
Topological polar surface area: 89.7
XLogP: 2.9
The molecule is a 11beta-hydroxy steroid that is progesterone substituted by a beta-hydroxy group at position 11. It has a role as a human metabolite and a mouse metabolite. It derives from a progesterone.
IUPAC name: (8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1
Topological polar surface area: 54.4
XLogP: 2.4
The molecule is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A25(2-).
IUPAC name: (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][=N][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,14-,18-,19+,20-/m1/s1
Topological polar surface area: 112.0
XLogP: 2.4
The molecule is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (S)-vedaprofen.
IUPAC name: (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
SMILES: C[C@@H](C(=O)O)c1ccc(C2CCCCC2)c2ccccc12
SELFIES: [C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1
Topological polar surface area: 37.3
XLogP: 5.7
The molecule is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has a role as an antiviral agent and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a monocarboxylic acid and a member of phosphonic acids. It derives from a phosphonic acid and an acetic acid. It is a conjugate acid of a hydrogen phosphonatoacetate(2-).
IUPAC name: 2-phosphonoacetic acid
SMILES: O=C(O)CP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
Topological polar surface area: 94.8
XLogP: -2.0
The molecule is a steroid saponin that is sitosterol attached to a 6-O-hexadecanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a fatty acid ester, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a hexadecanoic acid and a sitosterol. It derives from a hydride of a stigmastane.
IUPAC name: [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][=Branch2][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][P][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][Ring1][C][C][C][Branch1][C][C][C][C@@][Ring1][#C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
Topological polar surface area: 105.0
XLogP: 15.1
The molecule is a 4-oxo monocarboxylic acid anion that is the conjugate base of 3-oxocyclopentanecarboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxocyclopentanecarboxylic acid.
IUPAC name: 3-oxocyclopentane-1-carboxylate
SMILES: O=C1CCC(C(=O)[O-])C1
SELFIES: [O][=C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2]
InChI: InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/p-1
Topological polar surface area: 57.2
XLogP: 0.2
The molecule is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is a conjugate base of a tryptophan.
IUPAC name: 2-amino-3-(1H-indol-3-yl)propanoate
SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
SELFIES: [N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1
Topological polar surface area: 81.9
XLogP: -0.4
The molecule is a polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions. It is a polyazaalkane and a tetramine. It is a conjugate base of a 3,3,3-tetraminium(4+).
IUPAC name: N'-[3-(3-aminopropylamino)propyl]propane-1,3-diamine
SMILES: NCCCNCCCNCCCN
SELFIES: [N][C][C][C][N][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2
Topological polar surface area: 76.1
XLogP: -1.4
The molecule is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonic acid.
IUPAC name: 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate
SMILES: CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O
SELFIES: [C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O]
InChI: InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/p-1
Topological polar surface area: 99.7
XLogP: 0.2
The molecule is a member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of 6-aminopurines, an organofluorine compound, an acetylenic compound, a member of methoxybenzenes and a member of monochlorobenzenes. It derives from an adenine.
IUPAC name: 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine
SMILES: C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
SELFIES: [C][#C][C][C][C][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Cl][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][F][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
Topological polar surface area: 97.3
XLogP: 3.5
The molecule is a sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii. It has a role as a plant metabolite. It is a sesquiterpene alkaloid, a benzoate ester, an organic heterotricyclic compound, an oxacycle, a bridged compound, a tertiary alcohol, a pyridine alkaloid and a dihydroagarofuran sesquiterpenoid. It derives from a nicotinic acid.
IUPAC name: [(1S,2S,5S,6S,7R,9R,12R)-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
SMILES: CC1(C)O[C@]23[C@H](OC(=O)c4cccnc4)[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)O
SELFIES: [C][C][Branch1][C][C][O][C@][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Ring1][#C][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][Branch2][Branch1][C][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring2][Ring2][=Branch1][Branch1][C][C][O]
InChI: InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27-,28-,33+,34+,35+/m1/s1
Topological polar surface area: 121.0
XLogP: 5.2
The molecule is an enal that is 3-methylbut-2-enal carrying a hydroxy substituent at position 4 (the Z-geoisomer. It is an enal and a primary allylic alcohol.
IUPAC name: (Z)-4-hydroxy-3-methylbut-2-enal
SMILES: C/C(=C/C=O)CO
SELFIES: [C][/C][=Branch1][Ring2][=C][/C][=O][C][O]
InChI: InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3/b5-2-
Topological polar surface area: 37.3
XLogP: -0.1
The molecule is the dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate. It is a conjugate base of a (2S)-2-hydroxy-3-oxobutyl phosphate.
IUPAC name: [(2S)-2-hydroxy-3-oxobutyl] phosphate
SMILES: CC(=O)[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a mouse metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-).
IUPAC name: (2-oxochromen-7-yl) hydrogen sulfate
SMILES: O=c1ccc2ccc(OS(=O)(=O)O)cc2o1
SELFIES: [O][=C][C][=C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][O][Ring1][#C]
InChI: InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)
Topological polar surface area: 98.3
XLogP: 1.0