introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist and a serotonergic antagonist. It is a dibenzodiazepine, a member of piperazines and an organochlorine compound.
IUPAC name: 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
SMILES: Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
SELFIES: [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C]
InChI: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
Topological polar surface area: 39.7
XLogP: 2.6
The molecule is an eleven-membered macrocyclic lactam that consists of (2S,3E,5Z,14S,15R)-5-ethylidene-11,14-dihydroxy-3,7,15-trimethyl-2,5-dihydro-2,13-ethano-1,9-benzoxazacycloundecine-6,8-dione in which the 14-hydroxy group is substituted by a (2R,5R,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl moiety. It is a radical scavenger isolated from Streptomyces. It has a role as a metabolite and a radical scavenger. It is a member of phenols, a glycoside, a lactam, a macrocycle and a monosaccharide derivative.
IUPAC name: (6Z,7E,9S,10R,11S)-6-ethylidene-14-hydroxy-11-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.012,16]heptadeca-1(15),7,12(16),13-tetraene-3,5-dione
SMILES: C/C=C1/C=C(\C)[C@H]2Oc3c(cc(O)cc3[C@@H](O[C@H]3CC[C@@H](O)[C@@H](C)O3)[C@@H]2C)N=C(O)C(C)C1=O
SELFIES: [C][/C][=C][/C][=C][Branch1][C][\C][C@H1][O][C][=C][Branch2][Ring1][P][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][S][O][C@H1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][Branch2][C@@H1][Ring2][Ring1][Ring2][C][N][=C][Branch1][C][O][C][Branch1][C][C][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C26H33NO7/c1-6-16-9-12(2)23-14(4)24(33-21-8-7-20(29)15(5)32-21)18-10-17(28)11-19(25(18)34-23)27-26(31)13(3)22(16)30/h6,9-11,13-15,20-21,23-24,28-29H,7-8H2,1-5H3,(H,27,31)/b12-9+,16-6-/t13?,14-,15-,20-,21+,23-,24+/m1/s1
Topological polar surface area: 114.0
XLogP: 2.9
The molecule is a 1,2-diacyl-sn-glycerol that has myristoyl and oleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-myristoyl-2-oleoylglycerol and a tetradecanoate ester. It is an enantiomer of a 2-oleoyl-3-myristoyl-sn-glycerol.
IUPAC name: [(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC
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][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33,36H,3-15,18-32H2,1-2H3/b17-16-/t33-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.1
The molecule is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by an alpha-L-arabinopyranosyl residue. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound and a disaccharide derivative. It derives from an isoscoparin.
IUPAC name: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][#C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring2][Ring1][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][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][N][O][Ring2][Ring1][P][=C][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H30O15/c1-38-15-4-9(2-3-10(15)29)14-5-11(30)18-16(40-14)6-12(31)19(22(18)35)25-26(23(36)21(34)17(7-28)41-25)42-27-24(37)20(33)13(32)8-39-27/h2-6,13,17,20-21,23-29,31-37H,7-8H2,1H3/t13-,17+,20-,21+,23-,24+,25-,26+,27-/m0/s1
Topological polar surface area: 245.0
XLogP: -1.4
The molecule is a medetomidine hydrochloride. It has a role as a sedative. It contains a dexmedetomidine. It is an enantiomer of a levomedetomidine hydrochloride.
IUPAC name: 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;hydrochloride
SMILES: Cc1cccc([C@H](C)c2cnc[nH]2)c1C.Cl
SELFIES: [C][C][=C][C][=C][C][Branch1][N][C@H1][Branch1][C][C][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][=N][C].[Cl]
InChI: InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1
Topological polar surface area: 28.7
The molecule is a glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a cinnamate ester, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol and a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
Topological polar surface area: 213.0
XLogP: 2.5
The molecule is a monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from an amoxicillin. It is a conjugate acid of an amoxicilloyl-butylamine(1-).
IUPAC name: (2R,4S)-2-[(1R)-1-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CCCCN=C(O)[C@@H](N=C(O)[C@H](N)c1ccc(O)cc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2]
InChI: InChI=1S/C20H30N4O5S/c1-4-5-10-22-17(27)14(18-24-15(19(28)29)20(2,3)30-18)23-16(26)13(21)11-6-8-12(25)9-7-11/h6-9,13-15,18,24-25H,4-5,10,21H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t13-,14-,15+,18-/m1/s1
Topological polar surface area: 179.0
XLogP: -1.3
The molecule is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is a conjugate base of a cerivastatin.
IUPAC name: (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILES: COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1
SELFIES: [C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1
Topological polar surface area: 103.0
XLogP: 4.2
The molecule is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a plant metabolite, an antibacterial agent, an acaricide, an antineoplastic agent and an apoptosis inducer.
IUPAC name: 5,8-dihydroxynaphthalene-1,4-dione
SMILES: O=C1C=CC(=O)c2c(O)ccc(O)c21
SELFIES: [O][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][=N]
InChI: InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
Topological polar surface area: 74.6
XLogP: 1.8
The molecule is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by a chloro group at position 8, hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones.
IUPAC name: 8-chloro-5,7,9-trihydroxy-2-methylnaphtho[3,2-g]chromene-4,6,11-trione
SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)C(=O)c1cc(O)c(Cl)c(O)c1C3=O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][Branch2][C][=C][Ring1][#Branch1][O][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][=Branch2][C][Ring1][P][=O]
InChI: InChI=1S/C18H9ClO7/c1-5-2-8(20)13-10(26-5)4-7-11(17(13)24)16(23)12-6(15(7)22)3-9(21)14(19)18(12)25/h2-4,21,24-25H,1H3
Topological polar surface area: 121.0
XLogP: 3.0
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.
IUPAC name: (1R,8R,9S,10S)-4,8-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
SMILES: CC(C)c1cc2c(cc1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@@H]2O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][C@H1][Branch1][=Branch1][O][C][Ring1][O][=O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C20H26O4/c1-10(2)11-8-12-13(9-14(11)21)20-7-5-6-19(3,4)17(20)16(15(12)22)24-18(20)23/h8-10,15-17,21-22H,5-7H2,1-4H3/t15-,16-,17+,20+/m1/s1
Topological polar surface area: 66.8
XLogP: 3.8
The molecule is a 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S)-HDoHE. It is an enantiomer of a (14R)-HDoHE(1-).
IUPAC name: (4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
Topological polar surface area: 60.4
XLogP: 5.7
The molecule is a member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one which is substituted at position 5 by a (4-ethylphenyl)methylidene group. It is a cell permeable inhibitor of c-Myc-Max dimerization and exhibits antitumour effects in vivo. It downregulates c-Myc expression and upregulates CDK inhibitors, p21 and p27 resulting in the inhibition of proliferation, induction of apoptosis and cell cycle arrest in G0/G1 phase. It has a role as an apoptosis inducer and an antineoplastic agent. It is a thiazolidinone and an olefinic compound.
IUPAC name: (5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILES: CCc1ccc(/C=C2/SC(=S)N=C2O)cc1
SELFIES: [C][C][C][=C][C][=C][Branch1][=N][/C][=C][/S][C][=Branch1][C][=S][N][=C][Ring1][=Branch1][O][C][=C][Ring1][=C]
InChI: InChI=1S/C12H11NOS2/c1-2-8-3-5-9(6-4-8)7-10-11(14)13-12(15)16-10/h3-7H,2H2,1H3,(H,13,14,15)/b10-7+
Topological polar surface area: 86.5
XLogP: 3.6
The molecule is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
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][Branch2][C][O][C][=Branch1][C][=O][C][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-1]
InChI: InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1
Topological polar surface area: 125.0
XLogP: 13.0
The molecule is an S-hydrocarbyl-L-cysteine in which the hydrocarbyl component can be any polyprenyl group. It is a tautomer of a S-polyprenyl-L-cysteine zwitterion.
IUPAC name: (2R)-2-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylpropanoic acid
SMILES: CC(C)=CCC/C(C)=C/CSC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-17-9-12(14)13(15)16/h5,7,12H,4,6,8-9,14H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1
Topological polar surface area: 88.6
XLogP: 0.6
The molecule is a nicotinamide dinucleotide that is NAD(+) in which the anomeric centre of the ribosylnicotinamide moiety has alpha- rather than beta-configuration It is a conjugate acid of an alpha-NAD(1-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=C(O)c1ccc[n+]([C@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
SELFIES: [N][=C][Branch1][C][O][C][=C][C][=C][N+1][Branch2][Branch1][S][C@H1][O][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1
Topological polar surface area: 318.0
XLogP: -5.9
The molecule is a homocystine in which both chiral centres have L configuration. It derives from a L-homocysteine. It is a tautomer of a L,L-homocystine zwitterion.
IUPAC name: (2S)-2-amino-4-[[(3S)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid
SMILES: N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][S][S][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
Topological polar surface area: 177.0
XLogP: -5.6
The molecule is an N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. It has a role as a HIV protease inhibitor. It is a cyclopentafuran, a carbamate ester and a sulfonamide.
IUPAC name: [(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1
SELFIES: [C][C][Branch1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C@@H1][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1
Topological polar surface area: 134.0
XLogP: 3.5
The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogens at positions 2beta and 3beta have been replaced by hydroxy groups. It has a role as a plant metabolite. It is a diterpenoid, a secondary alcohol and a diol. It derives from a hydride of an ent-cassa-12,15-diene.
IUPAC name: (2S,3R,4aS,4bR,8S,8aR,10aS)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,3-diol
SMILES: C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]23C)[C@@H]1C
SELFIES: [C][=C][C][=C][C][C@@H1][C@H1][Branch2][Ring1][#Branch2][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@@][Ring1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C20H32O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-18,21-22H,1,8-11H2,2-5H3/t12-,14-,15-,16-,17-,18-,20+/m1/s1
Topological polar surface area: 40.5
XLogP: 4.4
The molecule is a leukotriene that is the 6-trans-isomer of leukotriene B4. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 6-trans-leukotriene B4(1-).
IUPAC name: (5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.1
The molecule is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(icosanoylamino)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN=C([O-])CCCCCCCCCCCCCCCCCCC
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][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,41,45H,3-17,19-20,22-40H2,1-2H3,(H,44,46)(H,48,49)/p-1/b21-18-/t41-/m1/s1
Topological polar surface area: 134.0
XLogP: 14.5
The molecule is a dipeptide composed of L-serine and L-lysine joined by a peptide linkage. It is a constituent of bacterial cell wall peptidoglycan type A11.14 and A3alpha. It has a role as a bacterial metabolite. It derives from a L-serine and a L-lysine.
IUPAC name: (2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoic acid
SMILES: NCCCC[C@H](N=C(O)[C@@H](N)CO)C(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch1][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H19N3O4/c10-4-2-1-3-7(9(15)16)12-8(14)6(11)5-13/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1
Topological polar surface area: 139.0
XLogP: -4.0
The molecule is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid.
IUPAC name: (2S,4S,5R,6S)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@@H]([C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O)[C@@H](C)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][N][C@@H1][O][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8+,9-,10-,11+,13+/m1/s1
Topological polar surface area: 168.0
XLogP: -2.3
The molecule is a branched amino tetrasaccharide comprising a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide, to the galactosyl residue of which are (1->3)- and (1->6)-linked two N-acetyl-beta-D-glucosamine residues. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][=Branch1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C30H51N3O21/c1-8(37)31-15-23(45)25(13(6-36)49-27(15)47)53-30-24(46)26(54-29-17(33-10(3)39)22(44)19(41)12(5-35)51-29)20(42)14(52-30)7-48-28-16(32-9(2)38)21(43)18(40)11(4-34)50-28/h11-30,34-36,40-47H,4-7H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27-,28-,29+,30+/m1/s1
Topological polar surface area: 374.0
XLogP: -8.5
The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methylundecane-2-thiol. It has a role as a human metabolite.
IUPAC name: 2-methyl-2-(2-methylundecan-2-yldisulfanyl)undecane
SMILES: CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][S][S][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3
Topological polar surface area: 50.6
XLogP: 11.1
The molecule is a 2-amino-1-hydroxyoctadecan-3-one that has S-configuration. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a 3-dehydrosphinganinium(1+).
IUPAC name: (2S)-2-amino-1-hydroxyoctadecan-3-one
SMILES: CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1
Topological polar surface area: 63.3
XLogP: 5.7