introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a carboxylic ester that is the 4-(nitrooxy)butyl ester of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inducer and a prodrug. It is an organofluorine compound, a sulfoxide, a carboxylic ester and a nitrate ester. It derives from a sulindac. It derives from a hydride of an indene.
IUPAC name: 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILES: CC1=C(CC(=O)OCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
SELFIES: [C][C][=C][Branch1][P][C][C][=Branch1][C][=O][O][C][C][C][C][O][N+1][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][/C][Ring2][Ring1][=Branch1][=C][\C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C24H24FNO6S/c1-16-21(13-17-5-8-19(9-6-17)33(2)30)20-10-7-18(25)14-23(20)22(16)15-24(27)31-11-3-4-12-32-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13-
Topological polar surface area: 118.0
XLogP: 4.7
The molecule is an androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals. It has a role as a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid and an androstanoid. It derives from a hydride of a 5beta-androstane.
IUPAC name: (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.7
The molecule is a trihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-L-rhamnoside(1-).
IUPAC name: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Branch1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1
Topological polar surface area: 236.0
XLogP: -0.9
The molecule is a trace radioisotope of argon with atomic mass of 38.964313 and a half-life of 269 years. It has a role as an isotopic tracer.
IUPAC name: argon-39
SMILES: [39Ar]
SELFIES: [39Ar]
InChI: InChI=1S/Ar/i1-1
Topological polar surface area: 0.0
The molecule is a branched amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a 3-sulfated galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
IUPAC name: [(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C20H35NO18S/c1-5-10(25)12(27)13(28)19(34-5)37-15-8(4-23)35-18(30)9(21-6(2)24)16(15)38-20-14(29)17(39-40(31,32)33)11(26)7(3-22)36-20/h5,7-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18+,19-,20-/m0/s1
Topological polar surface area: 309.0
XLogP: -6.2
The molecule is an organic heterotetracyclic compound isolated from the stems of Kadsura matsudai. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, a cyclic ether, a methyl ester, an alpha-ketoester, an enoate ester and a hexanoate ester.
IUPAC name: [(5Z)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] hexanoate
SMILES: CCCCCC(=O)OC1c2cc3c(c4c2C(C(=O)C(=O)OC)(CO4)/C(=C\C(=O)OC)CC(C)C1C)OCO3
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][Branch1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][O][Ring1][O][/C][=Branch1][Branch2][=C][\C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch2][C][O][C][O][Ring2][Ring1][O]
InChI: InChI=1S/C28H34O10/c1-6-7-8-9-20(29)38-23-16(3)15(2)10-17(11-21(30)33-4)28(26(31)27(32)34-5)13-35-25-22(28)18(23)12-19-24(25)37-14-36-19/h11-12,15-16,23H,6-10,13-14H2,1-5H3/b17-11-
Topological polar surface area: 124.0
XLogP: 4.2
The molecule is a monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent. It is a monocarboxylic acid amide, a nitrile, a member of catechols and a member of 2-nitrophenols.
IUPAC name: (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
SMILES: CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
InChI: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
Topological polar surface area: 130.0
XLogP: 2.1
The molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5. It has a role as a xenobiotic metabolite. It derives from a hydride of a m-xylene.
IUPAC name: 3,5-dimethylphenol
SMILES: Cc1cc(C)cc(O)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
Topological polar surface area: 20.2
XLogP: 2.4
The molecule is a carbon oxoanion that results from the removal of a proton from nitrosoperoxycarbonic acid. It is formed in vivo by nucleophilic reaction of peroxynitrite with carbon dioxide, and is an important reactive species in inflammation processes. It is a conjugate base of a nitrosoperoxycarbonic acid.
IUPAC name: nitrosooxy carbonate
SMILES: O=NOOC(=O)[O-]
SELFIES: [O][=N][O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)/p-1
Topological polar surface area: 88.0
XLogP: 0.8
The molecule is an ammonium ion obtained by the protonation of the amino group of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.
IUPAC name: 4-[(5-chloronaphthalen-2-yl)sulfonylamino]butylazanium
SMILES: [NH3+]CCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1
SELFIES: [NH3+1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O]
InChI: InChI=1S/C14H17ClN2O2S/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16/h3-7,10,17H,1-2,8-9,16H2/p+1
Topological polar surface area: 82.2
XLogP: 2.5
The molecule is a C-glycosyl compound that is 1,3-thiazole-4-carboxamide in which the hydrogen at position 2 has been replaced by a beta-D-ribofuranosyl group. It is metabolised to thiazole-4-carboxamide adenine dinucleotide (TAD), a selective inhibitor of inosine monophosphate dehydrogenase (IMP dehydrogenase). It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, a prodrug and an antineoplastic agent. It is a C-glycosyl compound, a member of 1,3-thiazoles and a monocarboxylic acid amide. It derives from a beta-D-ribose.
IUPAC name: 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide
SMILES: N=C(O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
SELFIES: [N][=C][Branch1][C][O][C][=C][S][C][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=N][Ring1][=C]
InChI: InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1
Topological polar surface area: 154.0
XLogP: -1.7
The molecule is a carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer). It is a carbobicyclic compound, a sesquiterpenoid, a tertiary alcohol and a member of octahydronaphthalenes.
IUPAC name: (1R,4S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
SMILES: CC1=C[C@@H]2[C@@H](C(C)C)CC[C@H](C)[C@]2(O)CC1
SELFIES: [C][C][=C][C@@H1][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C@][Ring1][#Branch2][Branch1][C][O][C][C][Ring1][#C]
InChI: InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1
Topological polar surface area: 20.2
XLogP: 3.7
The molecule is an alkylmercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent. It has a role as a disinfectant, an antifungal drug, an antiseptic drug and a drug allergen. It contains an ethylmercurithiosalicylate.
IUPAC name: sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury
SMILES: O=C([O-])c1ccccc1[S-].[CH2]C.[Hg+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S-1].[CH2][C].[Hg+1].[Na+1]
InChI: InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2
Topological polar surface area: 65.4
The molecule is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by a feruloyl group at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is a dicarboximide, a member of isoindoles, a member of piperidones, an enone, a member of phenols and an aromatic ether. It derives from a thalidomide.
IUPAC name: 2-(2,6-dioxopiperidin-3-yl)-5-[(1E,4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]isoindole-1,3-dione
SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccc3c(c2)C(=O)N(C2CCC(O)=NC2=O)C3=O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][#Branch2][/C][=C][/C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][Ring1][#C][=O][=C][C][=C][Ring2][Ring1][#C][O]
InChI: InChI=1S/C25H20N2O7/c1-34-21-13-15(5-10-20(21)29)3-7-16(28)6-2-14-4-8-17-18(12-14)25(33)27(24(17)32)19-9-11-22(30)26-23(19)31/h2-8,10,12-13,19,29H,9,11H2,1H3,(H,26,30,31)/b6-2+,7-3+
Topological polar surface area: 130.0
XLogP: 2.1
The molecule is a monoterpenoid that is (2E,6E)-octa-2,6-dienal substituted by methyl groups at positions 3 and 7. It has a role as a plant metabolite and a volatile oil component. It is an enal, a monoterpenoid and a polyprenal.
IUPAC name: (2E)-3,7-dimethylocta-2,6-dienal
SMILES: CC(C)=CCC/C(C)=C/C=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][=O]
InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
Topological polar surface area: 17.1
XLogP: 3.0
The molecule is a 4-androstene-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is a conjugate base of a 4-androstene-3beta,17beta-diol disulfate.
IUPAC name: [(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfonatooxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] sulfate
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)[O-]
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][=Branch2][C][C][C][=C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@@][Ring1][O][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring2][C][C][C@@H1][Ring2][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H30O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/p-2/t13-,14-,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 150.0
XLogP: 2.5
The molecule is a member of the class of indole-3-acetic acids that is indole-3-acetic acid substituted by a hydroxy group at C-5. It has a role as a drug metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a (5-hydroxyindol-3-yl)acetate.
IUPAC name: 2-(5-hydroxy-1H-indol-3-yl)acetic acid
SMILES: O=C(O)Cc1c[nH]c2ccc(O)cc12
SELFIES: [O][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
Topological polar surface area: 73.3
XLogP: 1.1
The molecule is a phosphatidylcholine O-36:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-36:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.
IUPAC name: [(2R)-3-hexadecoxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,43H,6-13,15,17-19,21,23-42H2,1-5H3/b16-14-,22-20-/t43-/m1/s1
Topological polar surface area: 94.1
XLogP: 14.4
The molecule is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of (2E,6E)-farnesoic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E)-farnesoic acid.
IUPAC name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+
Topological polar surface area: 40.1
XLogP: 5.6
The molecule is a third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid. It is a conjugate acid of a cefpiramide(1-).
IUPAC name: (6R,7R)-7-[[(2R)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: Cc1cc(=O)c(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][Branch2][Branch1][=N][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch2][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][NH1][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1
Topological polar surface area: 259.0
XLogP: -0.1
The molecule is the conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid. It derives from a valerate. It is a conjugate base of a (2R,3S)-2-hydroxy-3-methylpentanoic acid.
IUPAC name: (2R,3S)-2-hydroxy-3-methylpentanoate
SMILES: CC[C@H](C)[C@@H](O)C(=O)[O-]
SELFIES: [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5+/m0/s1
Topological polar surface area: 60.4
XLogP: 1.5
The molecule is a naphthalenesulfonic acid that is 7-hydroxynaphthalene-1,3-disulfonic acid substituted at position 8 by a [4-(phenyldiazenyl)phenyl]diazenyl group. The disodium salt is the biological stain 'woodstain scarlet'. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols and a naphthalenesulfonic acid. It is a conjugate acid of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.
IUPAC name: 7-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonic acid
SMILES: O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(N=Nc4ccccc4)cc3)c(O)ccc2c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch2][Ring1][#Branch1][N][=N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Branch1][C][O][C][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)
Topological polar surface area: 195.0
XLogP: 3.9
The molecule is a member of the class of triazenes that is dichlorotriazene in which the hydrogen is replaced by an o-chloroanilino group. A fungicide formerly used to control leaf spots and downy mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a member of triazines, an organochlorine pesticide, a secondary amino compound and a member of monochlorobenzenes.
IUPAC name: 4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
SMILES: Clc1nc(Cl)[nH]c(=Nc2ccccc2Cl)n1
SELFIES: [Cl][C][N][=C][Branch1][C][Cl][NH1][C][=Branch1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][#C]
InChI: InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)
Topological polar surface area: 50.7
XLogP: 3.0
The molecule is a glycosyloxyflavone that is apigenin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl moiety attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone and a dihydroxyflavone. It derives from an apigenin.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][Ring2][Ring1][N]
InChI: InChI=1S/C26H28O14/c27-11-3-1-10(2-4-11)16-7-14(29)19-13(28)5-12(6-17(19)39-16)38-26-24(35)22(33)21(32)18(40-26)9-37-25-23(34)20(31)15(30)8-36-25/h1-7,15,18,20-28,30-35H,8-9H2/t15-,18-,20-,21-,22+,23+,24-,25+,26-/m1/s1
Topological polar surface area: 225.0
XLogP: -1.2
The molecule is an aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia. It has a role as a volatile oil component, a plant metabolite, an environmental contaminant, a carcinogenic agent, a mouse metabolite and an apoptosis inhibitor. It is an ortho-fused bicyclic arene and a member of naphthalenes.
IUPAC name: naphthalene
SMILES: c1ccc2ccccc2c1
SELFIES: [C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
Topological polar surface area: 0.0
XLogP: 3.3
The molecule is a carboxyalkyl phosphate that is (9Z)-octadecenoic (oleic) acid carrying a phosphonooxy substituent at position 12. It derives from an oleic acid. It is a conjugate acid of a (9Z)-12-(phosphonooxy)octadecenoate(3-).
IUPAC name: (Z)-12-phosphonooxyoctadec-9-enoic acid
SMILES: CCCCCCC(C/C=C\CCCCCCCC(=O)O)OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][S][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/b12-9-
Topological polar surface area: 104.0
XLogP: 4.6
The molecule is a long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 14. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a heptadecane.
IUPAC name: 2,6,10,14-tetramethylheptadecane
SMILES: CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
SELFIES: [C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C21H44/c1-7-11-19(4)14-9-15-21(6)17-10-16-20(5)13-8-12-18(2)3/h18-21H,7-17H2,1-6H3
Topological polar surface area: 0.0
XLogP: 10.4
The molecule is a member of the class of benzochromenones that is 4H-benzo[g]chromen-4-one carrying a methyl group at position 2 and a hydroxy group at positions 5, 6 and 8, respectively. It has a role as a plant metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a heptaketide. It is a conjugate acid of a norrubrofusarin(1-).
IUPAC name: 4,5,6-trihydroxy-2-methylbenzo[g]chromen-8-one
SMILES: Cc1cc(O)c2c(O)c3c(O)cc(=O)cc3cc2o1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=C][Ring1][=N][O][Ring2][Ring1][C]
InChI: InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,16-18H,1H3
Topological polar surface area: 87.0
XLogP: 0.4