introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a butyric acid. It is a conjugate acid of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-1-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C(O)CCC
SELFIES: [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][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C]
InChI: InChI=1S/C43H80NO9P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-43(47)53-40(39-52-54(48,49)51-37-36-44-41(45)33-6-3)38-50-42(46)34-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,40H,4-12,14,16-18,21-39H2,1-3H3,(H,44,45)(H,48,49)/b15-13-,20-19-/t40-/m1/s1
Topological polar surface area: 138.0
XLogP: 13.1
The molecule is a member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite.
IUPAC name: 2,3-dihydro-1-benzofuran
SMILES: c1ccc2c(c1)CCO2
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1]
InChI: InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2
Topological polar surface area: 9.2
XLogP: 2.1
The molecule is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an indol-3-ylmethyl substituent at position 3 (the 3S,8aS-diastereomer, obtained by formal cyclocondensation of L-tryptophan and L-proline). It has a role as a metabolite. It is a pyrrolopyrazine, a member of indoles and a dipeptide.
IUPAC name: (3S,8aS)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: O=C1[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H]2CCCN12
SELFIES: [O][=C][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring2][Ring1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1
Topological polar surface area: 65.2
XLogP: 1.5
The molecule is a member of aminoacridines and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 465-2(1+).
IUPAC name: 4-(3,6-diaminoacridin-10-ium-10-yl)butanoic acid;perchlorate
SMILES: [NH-]c1ccc2cc3ccc(=[NH2+])cc-3n(CCCC(=O)O)c2c1.[O-][Cl+3]([O-])([O-])O
SELFIES: [NH1-1][C][=C][C][=C][C][=C][C][=C][C][=Branch1][C][=NH2+1][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1].[O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O]
InChI: InChI=1S/C17H17N3O2.ClHO4/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22;2-1(3,4)5/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22);(H,2,3,4,5)
Topological polar surface area: 168.0
The molecule is an oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. The major species at pH 7.3. It is a conjugate base of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid.
IUPAC name: 6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoate
SMILES: CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/p-1/b5-3-/t13-,14-/m0/s1
Topological polar surface area: 57.2
XLogP: 4.3
The molecule is an altrarate(1-). It has a role as a bacterial metabolite. It is a conjugate base of a L-altraric acid. It is a conjugate acid of a L-altrarate(2-). It is an enantiomer of a D-altrarate(1-).
IUPAC name: hydron;(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILES: O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3-,4-/m1/s1
Topological polar surface area: 161.0
The molecule is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of decan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a decan-1-ol.
IUPAC name: decyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C26H52O2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26(27)28-25-23-21-19-12-10-8-6-4-2/h3-25H2,1-2H3
Topological polar surface area: 26.3
XLogP: 11.9
The molecule is a thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects. It has a role as a neuroprotective agent, an antioxidant and a human metabolite. It derives from an octanoic acid. It is a conjugate acid of a dihydrolipoate.
IUPAC name: 6,8-bis(sulfanyl)octanoic acid
SMILES: O=C(O)CCCCC(S)CCS
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][Branch1][C][S][C][C][S]
InChI: InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
Topological polar surface area: 39.3
XLogP: 1.8
The molecule is a member of the class of benzaldehydes that is benzaldehyde substituted by an ethoxy group at position 3 and by a (2-methylpropanoyl)oxy group at position 4. It has a role as a flavouring agent. It is an aromatic ether, a member of benzaldehydes and a carboxylic ester.
IUPAC name: (2-ethoxy-4-formylphenyl) 2-methylpropanoate
SMILES: CCOc1cc(C=O)ccc1OC(=O)C(C)C
SELFIES: [C][C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
InChI: InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3
Topological polar surface area: 52.6
XLogP: 2.5
The molecule is a pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine. It has a role as an antimicrobial agent. It derives from a pyrithiamine.
IUPAC name: 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate
SMILES: Cc1ncc(C[n+]2cccc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch2][Ring1][P][C][N+1][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][P][C][C][=Branch1][C][=N][NH1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
Topological polar surface area: 169.0
XLogP: -1.3
The molecule is a hydrochloride salt that is obtained by reaction of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as a serotonergic agonist and an anxiolytic drug. It contains a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+).
IUPAC name: 4-fluoro-N-[2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
SMILES: COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1.Cl
SELFIES: [C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N].[Cl]
InChI: InChI=1S/C24H26FN3O2.ClH/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19;/h2-10,17H,11-16H2,1H3,(H,26,29);1H
Topological polar surface area: 44.8
The molecule is a hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride(1+).
IUPAC name: 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
SMILES: Cl.N=C(N)N=C(O)c1nc(Cl)c(N)nc1N
SELFIES: [Cl].[N][=C][Branch1][C][N][N][=C][Branch1][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N]
InChI: InChI=1S/C6H8ClN7O.ClH/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;/h(H4,8,9,13)(H4,10,11,14,15);1H
Topological polar surface area: 159.0
The molecule is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It derives from a mandelic acid and a 3,3,5-trimethylcyclohexanol.
IUPAC name: (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
SMILES: CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
SELFIES: [C][C][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
Topological polar surface area: 46.5
XLogP: 4.2
The molecule is dianion of UDP-alpha-D-glucose arising from deprotonation of both free OH groups on the diphosphate moiety. It is a nucleotide-sugar oxoanion, a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-glucose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 297.0
XLogP: -6.5
The molecule is a lysophosphatidylcholine 18:1 in which the acyl group specified as position 1 is (11Z)-octadecenoyl. It derives from a cis-vaccenic acid.
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)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][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][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/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h10-11,25,28H,5-9,12-24H2,1-4H3/b11-10-/t25-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.7
The molecule is a dicarboxylic acid that is succinic acid substituted by a acetamidomethylidene group at position 2. It is a dicarboxylic acid, a member of acetamides and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-(acetamidomethylidene)succinate(2-).
IUPAC name: (2Z)-2-(acetamidomethylidene)butanedioic acid
SMILES: CC(O)=N/C=C(/CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][/C][=C][Branch1][#Branch1][/C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-
Topological polar surface area: 104.0
XLogP: -0.8
The molecule is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a plant metabolite, a fungicide and a volatile oil component. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes.
IUPAC name: (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
SMILES: CC1=C[C@@H]2[C@@H](CC1)[C@](C)(O)CC[C@H]2C(C)C
SELFIES: [C][C][=C][C@@H1][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C][C][C@H1][Ring1][#Branch2][C][Branch1][C][C][C]
InChI: InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1
Topological polar surface area: 20.2
XLogP: 3.3
The molecule is a galactosaminate that is the conjugate base of D-galactosaminic acid. It is a conjugate base of a D-galactosaminic acid.
IUPAC name: (2R,3R,4R,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoate
SMILES: N[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H](O)CO
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1
Topological polar surface area: 147.0
XLogP: -5.3
The molecule is an antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. It has a role as an antiparasitic agent, a DNA synthesis inhibitor, a protein synthesis inhibitor, an antineoplastic agent, an antimicrobial agent, a bacterial metabolite and an anticoronaviral agent. It is a monohydroxypyrrolidine and an organonitrogen heterocyclic antibiotic.
IUPAC name: [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILES: COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C@H1][N][C][C@H1][Branch1][C][O][C@H1][Ring1][=Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][P]
InChI: InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1
Topological polar surface area: 67.8
XLogP: 0.9
The molecule is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2. It is a conjugate base of a FMNH2(2-) and a FMNH2.
IUPAC name: [(2R,3S,4S)-5-(7,8-dimethyl-2-oxido-4-oxo-3,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] phosphate
SMILES: Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c1nc([O-])nc([O-])c1N2
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=N][C][Branch1][C][O-1][=N][C][Branch1][C][O-1][=C][Ring1][Branch2][N][Ring2][Ring1][N]
InChI: InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-3/t11-,12+,14-/m0/s1
Topological polar surface area: 213.0
XLogP: -1.5
The molecule is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as a dopamine agonist, an antiparkinson drug and an antineoplastic agent.
IUPAC name: (6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(O)=NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
SELFIES: [C][=C][C][N][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][N][Branch1][C][C][C][C][Branch1][C][O][=N][C][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][=C]
InChI: InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1
Topological polar surface area: 71.7
XLogP: 3.4
The molecule is a pyrrolizine alkaloid obtained from senecionine by formal addition of hydrogen peroxide across the ethylidene double bond. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amino compound. It derives from a senecionine.
IUPAC name: (1R,4S,6R,7R,17R)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES: C[C@@H]1C[C@](O)([C@@H](C)O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23
SELFIES: [C][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O][C@@H1][C][C][N][C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][=Branch1][Branch1][C][C][O][C@H1][Ring1][#C][Ring1][N]
InChI: InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1
Topological polar surface area: 117.0
XLogP: -0.1
The molecule is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position.
IUPAC name: (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CO)C(C)(C)C[C@H](O)C1
SELFIES: [C][C][=C][Branch2][Ring1][#C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring2][Ring1][#C]
InChI: InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1
Topological polar surface area: 40.5
XLogP: 8.2
The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is a member of pyrazoles and a member of benzenes. It derives from a hydride of a 1H-pyrazole.
IUPAC name: 1-phenylpyrazole
SMILES: c1ccc(-n2cccn2)cc1
SELFIES: [C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
InChI: InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
Topological polar surface area: 17.8
XLogP: 2.2
The molecule is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a primary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and a secondary amino compound. It derives from a hydride of an ergoline.
IUPAC name: (6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: C[C@@H](CO)N=C(O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
SELFIES: [C][C@@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P]
InChI: InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1
Topological polar surface area: 68.4
XLogP: 1.8
The molecule is a very long-chain omega-3 fatty acid that is hexacosanoic acid having five double bonds located at positions 11, 14, 17, 20, 23 (the 11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate.
IUPAC name: (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-25H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 8.8
The molecule is an isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has a role as an antiparkinson drug and a dopamine agonist. It is a member of adamantanes, a member of isochromenes, a member of catechols and a primary amino compound. It is a conjugate base of a (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+).
IUPAC name: (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILES: NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
SELFIES: [N][C][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][=C][Ring1][S][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1
Topological polar surface area: 75.7
XLogP: 3.0
The molecule is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes.
IUPAC name: 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILES: Cc1ccnc2c1N=C(O)c1cccnc1N2C1CC1
SELFIES: [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1]
InChI: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
Topological polar surface area: 58.1
XLogP: 2.0