introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of acetylsalicylic acid with the phenolic hydroxy group of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol. The latter is a fluorophore which is to the aspirin moiety via an H2O2-responsive bond. It can be used as probe for imaging H2O2 (overproduction of H2O2 causes oxidative stress and is characteristic of vascular diseases). In contrast to arylboronat-based probes, it shows high specificity for H2O2 over peroxynitrite (which is much more reactive than H2O2, but exists at much lower abundance). It has a role as a pharmaceutical. It is a benzoate ester, a member of benzothiazoles, a member of monofluorobenzenes and a member of salicylates. It derives from an acetylsalicylic acid and a 2-(1,3-benzothiazol-2-yl)-4-fluorophenol.
IUPAC name: [2-(1,3-benzothiazol-2-yl)-4-fluorophenyl] 2-acetyloxybenzoate
SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc(F)cc1-c1nc2ccccc2s1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
InChI: InChI=1S/C22H14FNO4S/c1-13(25)27-18-8-4-2-6-15(18)22(26)28-19-11-10-14(23)12-16(19)21-24-17-7-3-5-9-20(17)29-21/h2-12H,1H3
Topological polar surface area: 93.7
XLogP: 5.3
The molecule is a sesterterpenoid that is 4-oxocyclohexa-1,5-diene-1-carboxylic acid carrying three additional methyl substituents at positions 2, 3 and 5 as well as farnsyl and hydroxy substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of terretonin. It has a role as an Aspergillus metabolite. It is a sesterterpenoid, a cyclic terpene ketone, an enol, an enone, a 3-hydroxy monocarboxylic acid, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate.
IUPAC name: (3R)-6-hydroxy-2,3,5-trimethyl-4-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]1(C)C(=O)C(C)=C(O)C(C(=O)O)=C1C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C@@][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=N][C]
InChI: InChI=1S/C25H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-25(7)20(6)21(24(28)29)22(26)19(5)23(25)27/h10,12,14,26H,8-9,11,13,15H2,1-7H3,(H,28,29)/b17-12+,18-14+/t25-/m1/s1
Topological polar surface area: 74.6
XLogP: 6.6
The molecule is a very long-chain primary fatty alcohol that is tricosan-1-ol substituted by a methyl group at position 22. It derives from a tricosan-1-ol. It derives from a hydride of a tricosane.
IUPAC name: 22-methyltricosan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C24H50O/c1-24(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25/h24-25H,3-23H2,1-2H3
Topological polar surface area: 20.2
XLogP: 11.3
The molecule is a flavin mononucleotide obtained by prenylation of the N-10 position of FMNH2 followed by cyclisation. An essential cofactor for the decarboxylase enzymes UbiD and Fdc1. It has a role as a cofactor and an Escherichia coli metabolite. It is an organic heterotetracyclic compound and a flavin mononucleotide. It derives from a FMNH2 and a D-ribitol 5-phosphate. It is a conjugate acid of a prenyl-FMNH2(2-).
IUPAC name: [(2R,3S,4S)-2,3,4-trihydroxy-5-(11,12,14,14-tetramethyl-3,5-dioxo-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-6,9(17),10,12-tetraen-8-yl)pentyl] dihydrogen phosphate
SMILES: Cc1cc2c3c(c1C)C(C)(C)CCN3C1C(O)=NC(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][#Branch2][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Ring2][Ring1][Ring2][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][O]
InChI: InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/t13-,14+,17?,18-/m0/s1
Topological polar surface area: 193.0
XLogP: -1.0
The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of malic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid, a carboxylic ester and a member of phenols. It derives from a 4-coumaric acid and a malic acid.
IUPAC name: 2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]butanedioic acid
SMILES: O=C(O)CC(OC(=O)C=Cc1ccc(O)cc1)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)
Topological polar surface area: 121.0
XLogP: 1.0
The molecule is a member of the class of xanthones that is 1H-xanthene-2,9-dione substituted by hydroxy groups at positions 3, 6 and 8, a 2-methylbut-3-en-2-yl group at position 5 and two prenyl groups at position 1. IT has been isolated from Hypericum erectum and Hypericum sampsonii. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
IUPAC name: 3,6,8-trihydroxy-5-(2-methylbut-3-en-2-yl)-1,1-bis(3-methylbut-2-enyl)xanthene-2,9-dione
SMILES: C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(oc12)C=C(O)C(=O)C3(CC=C(C)C)CC=C(C)C
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][=N][=Ring1][#Branch1][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C28H32O6/c1-8-27(6,7)22-18(30)13-17(29)21-24(32)23-20(34-25(21)22)14-19(31)26(33)28(23,11-9-15(2)3)12-10-16(4)5/h8-10,13-14,29-31H,1,11-12H2,2-7H3
Topological polar surface area: 104.0
XLogP: 6.9
The molecule is a member of the class of quinazolines that functions as a ATPase motor cytoplasmic dynein inhibitor. It has a role as an ATPase motor cytoplasmic dynein inhibitor. It is an enone, a dichlorobenzene, a nitrile and a member of quinazolines.
IUPAC name: (Z)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
SMILES: N#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc(O)c2ccc(Cl)cc2n1
SELFIES: [N][#C][/C][=Branch1][P][=C][Branch1][C][/O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=N][C][Branch1][C][O][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][N]
InChI: InChI=1S/C17H8Cl3N3O2/c18-8-1-3-10(13(20)5-8)15(24)12(7-21)16-22-14-6-9(19)2-4-11(14)17(25)23-16/h1-6,24H,(H,22,23,25)/b15-12-
Topological polar surface area: 85.5
XLogP: 4.0
The molecule is a 2',3'-cyclic purine nucleotide that is AMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a 2',3'-cyclic purine nucleotide, an adenosine bisphosphate and an adenyl ribonucleotide. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl dihydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OP(=O)(O)O[C@H]21
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][#Branch1][Ring1][S]
InChI: InChI=1S/C10H13N5O9P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(23-26(19,20)24-7)4(22-10)1-21-25(16,17)18/h2-4,6-7,10H,1H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 201.0
XLogP: -3.7
The molecule is an optically active form of vernolic acid having (12S,13R)-configuration. It is a vernolic acid and an oxylipin. It is an enantiomer of a (-)-vernolic acid.
IUPAC name: (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
SMILES: CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][O][C@H1][Ring1][Ring1][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1
Topological polar surface area: 49.8
XLogP: 5.6
The molecule is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine in a linear sequence, joined by beta-(1->4)-, beta-(1->3)-, and beta-(1->4)-linkages, respectively.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][C@@H1][Ring2][Ring1][Branch2][O][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][Ring2][Ring2][=C][O]
InChI: InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)50-28-21(43)24(16(38)10(4-32)47-28)51-26-14(30-8(2)36)18(40)23(12(6-34)48-26)49-27-20(42)19(41)15(37)9(3-31)46-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23-,24+,25?,26+,27+,28+/m1/s1
Topological polar surface area: 366.0
XLogP: -8.5
The molecule is the monohydrochloride salt of cinchocaine. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It contains a cinchocaine.
IUPAC name: 2-[(2-butoxyquinoline-4-carbonyl)amino]ethyl-diethylazanium;chloride
SMILES: CCCCOc1cc(C(O)=NCCN(CC)CC)c2ccccc2n1.Cl
SELFIES: [C][C][C][C][O][C][=C][C][Branch1][#C][C][Branch1][C][O][=N][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2].[Cl]
InChI: InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H
Topological polar surface area: 55.7
The molecule is a 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has a role as an androgen and a human metabolite. It is a 17-oxo steroid, a 3beta-hydroxy steroid and an androstanoid. It derives from a 5alpha-androstane.
IUPAC name: (3S,5S,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-/m0/s1
Topological polar surface area: 37.3
XLogP: 3.7
The molecule is a trihydroxyflavone that is 5,6,3'-trihydroxyflavone further substituted by methoxy groups at positions 7, 8 and 4'. Isolated from Crinum latifolium, it exhibits inhibitory effect on the tube-like formation of human umbilical vein endothelial cells (HUVECs). It has a role as a metabolite. It is a trimethoxyflavone and a trihydroxyflavone.
IUPAC name: 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxychromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)c(O)c(OC)c(OC)c3o2)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3
Topological polar surface area: 115.0
XLogP: 2.6
The molecule is a beta-D-glucosiduronate that is the conjugate base of acetaminophen O-beta-D-glucosiduronic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an acetaminophen O-beta-D-glucosiduronic acid.
IUPAC name: (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC([O-])=Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [C][C][Branch1][C][O-1][=N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/p-1/t9-,10-,11+,12-,14+/m0/s1
Topological polar surface area: 148.0
XLogP: -0.2
The molecule is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration. It is a conjugate base of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.
IUPAC name: (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate
SMILES: CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1
Topological polar surface area: 69.6
XLogP: 5.4
The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is a triglyceride and a dodecanoate ester.
IUPAC name: 2,3-di(dodecanoyloxy)propyl dodecanoate
SMILES: CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
Topological polar surface area: 78.9
XLogP: 15.4
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
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][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-25-23-24-27-30-33-36-40(2)3/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t41-,42+/m0/s1
Topological polar surface area: 69.6
XLogP: 17.5
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 1-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
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]
InChI: InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1
Topological polar surface area: 128.0
XLogP: 1.8
The molecule is a thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide. It has a role as an antitubercular agent, an antilipemic drug, a fatty acid synthesis inhibitor, a leprostatic drug and a prodrug. It is a member of pyridines and a thiocarboxamide.
IUPAC name: 2-ethylpyridine-4-carbothioamide
SMILES: CCc1cc(C(=N)S)ccn1
SELFIES: [C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][S][=C][C][=N][Ring1][=Branch2]
InChI: InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
Topological polar surface area: 71.0
XLogP: 1.1
The molecule is an S-substituted L-cysteine where the S-substituent is specified as a sulfo group. It has a role as a plant metabolite and a human metabolite. It is an organic thiosulfate and a S-substituted L-cysteine. It is a conjugate acid of a S-sulfo-L-cysteinate(1-).
IUPAC name: (2R)-2-amino-3-sulfosulfanylpropanoic acid
SMILES: N[C@@H](CSS(=O)(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][O][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Topological polar surface area: 151.0
XLogP: -4.0
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#24. It derives from an oscr#24. It is a conjugate acid of an oscr#24-CoA(4-).
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] 14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C41H72N7O21P3S/c1-26-27(49)21-28(50)40(66-26)63-19-14-12-10-8-6-4-5-7-9-11-13-15-31(52)73-20-18-43-30(51)16-17-44-38(55)35(54)41(2,3)23-65-72(61,62)69-71(59,60)64-22-29-34(68-70(56,57)58)33(53)39(67-29)48-25-47-32-36(42)45-24-46-37(32)48/h24-29,33-35,39-40,49-50,53-54H,4-23H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/t26-,27+,28+,29+,33+,34+,35-,39+,40+/m0/s1
Topological polar surface area: 448.0
XLogP: -1.1
The molecule is a hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride. It has a role as a Smad3 inhibitor. It contains a SIS3 free base(1+).
IUPAC name: (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one;hydrochloride
SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2.Cl
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][C][Ring2][Ring1][=C].[Cl]
InChI: InChI=1S/C28H27N3O3.ClH/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31;/h4-12,14,16-17H,13,15,18H2,1-3H3;1H/b12-11+;
Topological polar surface area: 56.6
The molecule is an iodoamino acid that is L-histidine derivative in which the imidazole ring is substituted by iodine at position 5. It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
IUPAC name: (2S)-2-amino-3-(4-iodo-1H-imidazol-5-yl)propanoic acid
SMILES: N[C@@H](Cc1nc[nH]c1I)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][N][=C][NH1][C][=Ring1][Branch1][I][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8IN3O2/c7-5-4(9-2-10-5)1-3(8)6(11)12/h2-3H,1,8H2,(H,9,10)(H,11,12)/t3-/m0/s1
Topological polar surface area: 92.0
XLogP: -2.5
The molecule is the (-)-enantiomer of medicarpin. It has a role as a plant metabolite. It is an enantiomer of a (+)-medicarpin.
IUPAC name: (6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
SMILES: COc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][#C][Ring1][O]
InChI: InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1
Topological polar surface area: 47.9
XLogP: 2.6
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyicosenoic acid It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyicosenoyl-CoA(4-).
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] (Z,3R)-3-hydroxyicos-11-enethioate
SMILES: CCCCCCCC/C=C\CCCCCCC[C@@H](O)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][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C@@H1][Branch1][C][O][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/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 409.0
XLogP: 1.6
The molecule is an osmium coordination entity consisting of four oxygen atoms bound to a central osmium atom via covalent double bonds. It has a role as an oxidising agent, a poison, a fixative and a histological dye.
IUPAC name: tetraoxoosmium
SMILES: [O].[O].[O].[O].[Os]
SELFIES: [OH0].[OH0].[OH0].[OH0].[Os]
InChI: InChI=1S/4O.Os
Topological polar surface area: 68.3