introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a benzazepine and a tetracyclic antidepressant. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, a histamine antagonist, an anxiolytic drug, a H1-receptor antagonist and a oneirogen.
IUPAC name: 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILES: CN1CCN2c3ncccc3Cc3ccccc3C2C1
SELFIES: [C][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
Topological polar surface area: 19.4
XLogP: 3.3
The molecule is a polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 7 and 8 as well as a hydroxy substituent at the 17S-position. It is an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.
IUPAC name: (Z)-6-[3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid
SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C1OC1C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=C][\C][O][C][Ring1][Ring1][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m0/s1
Topological polar surface area: 70.1
XLogP: 4.0
The molecule is a 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It is a conjugate acid of a L-3-aminobutanoyl-CoA(3-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S)-3-aminobutanethioate
SMILES: C[C@H](N)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
Topological polar surface area: 415.0
XLogP: -8.5
The molecule is a bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10. It has a role as a flame retardant, a neurotoxin, a persistent organic pollutant and a xenobiotic. It is a bromoalkane and a bromohydrocarbon.
IUPAC name: 1,2,5,6,9,10-hexabromocyclododecane
SMILES: BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
SELFIES: [Br][C][C][C][C][Branch1][C][Br][C][Branch1][C][Br][C][C][C][Branch1][C][Br][C][Branch1][C][Br][C][C][C][Ring1][S][Br]
InChI: InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2
Topological polar surface area: 0.0
XLogP: 7.1
The molecule is a nucleoside 5'-diphosphate(3-) obtained by deprotonation of the three diphosphate OH groups of guanosine 5'-diphosphate (GMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][=Ring2][Ring1][=Branch1][NH1][Ring2][Ring1][O]
InChI: InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 257.0
XLogP: -4.9
The molecule is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.
IUPAC name: (4R)-4-[(3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.9
The molecule is an organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a kairomone, a Daphnia pulex metabolite and a marine metabolite. It is a conjugate base of a decyl hydrogen sulfate.
IUPAC name: decyl sulfate
SMILES: CCCCCCCCCCOS(=O)(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H22O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H,11,12,13)/p-1
Topological polar surface area: 74.8
XLogP: 3.6
The molecule is an optically active form of monosodium glutamate having L-configuration. It has a role as a flavouring agent. It contains a L-glutamate(1-). It is an enantiomer of a monosodium D-glutamate.
IUPAC name: sodium;(2S)-2-azaniumylpentanedioate
SMILES: N[C@@H](CCC(=O)[O-])C(=O)O.[Na+]
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O].[Na+1]
InChI: InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1
Topological polar surface area: 108.0
The molecule is an aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. It is an aliphatic aldehyde, a member of cyclopropanes, an olefinic compound and a monoterpenoid. It derives from a (R,R)-chrysanthemol.
IUPAC name: (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carbaldehyde
SMILES: CC(C)=C[C@@H]1[C@@H](C=O)C1(C)C
SELFIES: [C][C][Branch1][C][C][=C][C@@H1][C@@H1][Branch1][Ring1][C][=O][C][Ring1][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1
Topological polar surface area: 17.1
XLogP: 2.4
The molecule is a dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quinoline alkaloid, a member of quinolines and a dihydroxyquinoline.
IUPAC name: quinoline-3,8-diol
SMILES: Oc1cnc2c(O)cccc2c1
SELFIES: [O][C][=C][N][=C][C][Branch1][C][O][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O]
InChI: InChI=1S/C9H7NO2/c11-7-4-6-2-1-3-8(12)9(6)10-5-7/h1-5,11-12H
Topological polar surface area: 53.4
XLogP: 1.7
The molecule is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as a serotonergic antagonist, a serotonergic drug, a serotonin uptake inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an antidepressant and an anticoronaviral agent. It derives from an imipramine. It is a conjugate base of a clomipramine(1+).
IUPAC name: 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
SMILES: CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
SELFIES: [C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S]
InChI: InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
Topological polar surface area: 6.5
XLogP: 5.2
The molecule is a beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid.
IUPAC name: (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=Branch1][C][=O][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+
Topological polar surface area: 83.8
XLogP: 3.3
The molecule is a glycerophospholipid obtained by formal condensation of the carboxy group of oleic acid with the primary hydroxy group of (2S)-2-methylglycero-3-phosphothionate. It has a role as a lysophosphatidic acid receptor 3 agonist. It is an organic thiophosphate, a glycerophospholipid and an ether lipid. It derives from an oleic acid.
IUPAC name: [(2S)-3-dihydroxyphosphinothioyloxy-2-methoxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC
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][O][C][O][P][Branch1][C][O][Branch1][C][O][=S][O][C]
InChI: InChI=1S/C22H43O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23)27-19-21(26-2)20-28-29(24,25)30/h10-11,21H,3-9,12-20H2,1-2H3,(H2,24,25,30)/b11-10-/t21-/m0/s1
Topological polar surface area: 117.0
XLogP: 7.5
The molecule is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate.
IUPAC name: (7Z,10Z)-12-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-7,10-dienoic acid
SMILES: CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,11-12,14-15,20-21H,2,5,8-10,13,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,14-11-,15-12-
Topological polar surface area: 49.8
XLogP: 5.8
The molecule is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid in which the hydroxy group is located at the 14S-position. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate.
IUPAC name: (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosa-4,7,10,12,16-pentaenoic acid
SMILES: CCCCC/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]
InChI: InChI=1S/C22H34O3/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/h6-7,10-16,19,21,23H,2-5,8-9,17-18,20H2,1H3,(H,24,25)/b7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.8
The molecule is a imidazolidine-2,4-dione that is hydantoin substituted by a 2-carboxyethyl group at position 4. It has a role as a metabolite and a mouse metabolite. It is an imidazolidine-2,4-dione and a monocarboxylic acid. It derives from a hydantoin. It is a conjugate acid of a hydantoin-5-propionate.
IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)propanoic acid
SMILES: O=C(O)CCC1N=C(O)N=C1O
SELFIES: [O][=C][Branch1][C][O][C][C][C][N][=C][Branch1][C][O][N][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
Topological polar surface area: 95.5
XLogP: -1.2
The molecule is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. It has a role as an apoptosis inducer, an orphan drug, a proteasome inhibitor, a drug metabolite and an antineoplastic agent. It is a member of benzamides, a dichlorobenzene, a glycine derivative and a member of boronic acids.
IUPAC name: [(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILES: CC(C)C[C@H](N=C(O)CN=C(O)c1cc(Cl)ccc1Cl)B(O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][B][Branch1][C][O][O]
InChI: InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
Topological polar surface area: 98.7
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting. It has a role as a serotonergic antagonist and an antiemetic. It is a member of indazoles, a monocarboxylic acid amide and a tertiary amino compound.
IUPAC name: 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
SMILES: CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2
SELFIES: [C][N][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+
Topological polar surface area: 50.2
XLogP: 2.8
The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
IUPAC name: 4-[12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy(morpholin-4-yl)phosphoryl]morpholine
SMILES: O=P(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1
SELFIES: [O][=P][Branch2][=Branch1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2
Topological polar surface area: 51.2
XLogP: 9.6
The molecule is a diterpene alkaloid isolated from Delphinium shawurense. It is a dicarboximide, a pyrrolidinone, a diterpene alkaloid and a benzoate ester. It derives from a hydride of an aconitane.
IUPAC name: [(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34C1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC)[C@H]24
SELFIES: [C][C][N][C][C@][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C@H1][Branch1][Ring1][O][C][C@@][C][Ring2][Ring1][N][C@][Branch2][Ring1][#Branch2][O][C][O][C@@][Ring1][Branch1][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C@@H1][Ring1][=C][C@@H1][Ring1][=Branch2][C@H1][Ring1][Branch1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring2][Ring2][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1
Topological polar surface area: 122.0
XLogP: 1.9
The molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide and an organoiodine compound.
IUPAC name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILES: CN(C(=O)CO)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
SELFIES: [C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I]
InChI: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
Topological polar surface area: 180.0
XLogP: -2.3
The molecule is a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate.
IUPAC name: (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid
SMILES: O=C(O)[C@H]1CC[C@H](O)C(=O)C1
SELFIES: [O][=C][Branch1][C][O][C@H1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][Branch2]
InChI: InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1
Topological polar surface area: 74.6
XLogP: -0.6
The molecule is a thiol and a phosphopantetheine. It has a role as a cofactor. It is a conjugate acid of a pantetheine 4'-phosphate(2-).
IUPAC name: [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
SMILES: CC(C)(COP(=O)(O)O)C(O)C(O)=NCCC(O)=NCCS
SELFIES: [C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S]
InChI: InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)
Topological polar surface area: 146.0
XLogP: -2.1
The molecule is a bromoamino acid that is L-tryptophan in which the hydrogen at position 6 of the indole ring is substituted by bromine. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid, a bromoamino acid and a bromoindole. It is a tautomer of a L-6'-bromotryptophan zwitterion.
IUPAC name: (2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid
SMILES: N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
Topological polar surface area: 79.1
XLogP: -0.2
The molecule is a maltose phosphate having the phosphate group located at the 1-position. It is a conjugate acid of a maltose 1-phosphate(2-).
IUPAC name: [(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][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][Branch1][O]
InChI: InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1
Topological polar surface area: 236.0
XLogP: -5.8
The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and the methyl group at position 20 replaced by a hydroxy group. It is an omega-oxo fatty acid, a long-chain fatty acid, a secondary allylic alcohol, an enone and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12,20-dioxoleukotriene B4(1-).
IUPAC name: (5S,6Z,8E,10E,14Z)-5-hydroxy-12,20-dioxoicosa-6,8,10,14-tetraenoic acid
SMILES: O=CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [O][=C][C][C][C][C][/C][=C][\C][C][=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/C20H28O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17,19,23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m1/s1
Topological polar surface area: 91.7
XLogP: 2.3
The molecule is a fatty amide resulting from the formal condensation of the carboxy group of alpha-linolenic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an alpha-linolenic acid.
IUPAC name: (9Z,12Z,15Z)-octadeca-9,12,15-trienamide
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=N)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H2,19,20)/b4-3-,7-6-,10-9-
Topological polar surface area: 43.1
XLogP: 5.2
The molecule is an amino acid zwitterion that is the tautomer of cystine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a cystine.
IUPAC name: 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
SMILES: NC(CSSCC(N)C(=O)O)C(=O)O
SELFIES: [N][C][Branch1][=C][C][S][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
Topological polar surface area: 186.0
XLogP: -5.0