introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It derives from an octanoate. It is a conjugate base of a lipoic acid.
IUPAC name: 5-(dithiolan-3-yl)pentanoate
SMILES: O=C([O-])CCCCC1CCSS1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][S][S][Ring1][Branch1]
InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1
Topological polar surface area: 90.7
XLogP: 2.3
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid and an oleic acid. It is a conjugate acid of a 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
SELFIES: [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][O]
InChI: InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/b16-14-,18-17-/t35-/m1/s1
Topological polar surface area: 119.0
XLogP: 12.2
The molecule is degradation product of benzylpenicillin in which the thiolamino acid penicillamine and carbon dioxide from the labile carboxyl group have been lost, leaving a phenylacetylamino-acetaldehyde. It has a role as an allergen. It derives from an acetaldehyde and a phenylacetic acid.
IUPAC name: N-(2-oxoethyl)-2-phenylacetamide
SMILES: O=CCN=C(O)Cc1ccccc1
SELFIES: [O][=C][C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H11NO2/c12-7-6-11-10(13)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,11,13)
Topological polar surface area: 46.2
XLogP: 0.7
The molecule is a dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an organofluorine compound, an aromatic ether and a dicarboxylic acid diamide.
IUPAC name: 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
SELFIES: [C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][#Branch2][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C]
InChI: InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
Topological polar surface area: 98.8
XLogP: 5.4
The molecule is a glycophytoceramide having a 6-deoxy-6-benzamido-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.
IUPAC name: N-[[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]benzamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CN=C(O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][Branch2][Ring2][Ring1][C][O][C@H1][O][C@H1][Branch1][#C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H104N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(61)59-48(52(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)53(63)50(68-57)45-58-56(66)47-41-37-36-38-42-47/h36-38,41-42,48-50,52-55,57,60,62-65H,3-35,39-40,43-46H2,1-2H3,(H,58,66)(H,59,61)/t48-,49+,50+,52-,53-,54-,55+,57-/m0/s1
Topological polar surface area: 178.0
XLogP: 17.7
The molecule is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome. It is a ruthenium coordination entity and an organic chloride salt. It contains a tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II).
IUPAC name: 4-phenyl-2-(4-phenylpyridin-2-yl)pyridine;ruthenium(2+);dichloride
SMILES: [Cl-].[Cl-].[Ru+2].c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1.c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1.c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1
SELFIES: [Cl-1].[Cl-1].[Ru+2].[C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2].[C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2].[C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/3C22H16N2.2ClH.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;;;/h3*1-16H;2*1H;/q;;;;;+2/p-2
Topological polar surface area: 77.3
The molecule is a fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnishings and carpets. It has a role as an environmental contaminant. It derives from a dodecanoic acid.
IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][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][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)
Topological polar surface area: 37.3
XLogP: 7.6
The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[[4-(trifluoromethyl)benzoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCNC(=O)c1ccc(C(F)(F)F)cc1)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)16-12-13-29-74-58(100)39-17-19-40(20-18-39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-14-10-9-11-15-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-11,14-15,17-20,33-36,41-47,54-56,87H,8,12-13,16,21-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1
Topological polar surface area: 628.0
XLogP: -1.4
The molecule is a butyric acid derivative having an (R)-hydroxy sbustituent at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. It derives from a butyric acid. It is a conjugate acid of a (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate.
IUPAC name: (2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILES: CP(=O)(O)CC[C@@H](O)C(=O)O
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11O5P/c1-11(9,10)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
Topological polar surface area: 94.8
XLogP: -1.8
The molecule is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has a role as an antidiarrhoeal drug. It contains a difenoxin.
IUPAC name: 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylic acid;chloride
SMILES: Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
SELFIES: [Cl].[N][#C][C][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H
Topological polar surface area: 65.5
The molecule is a phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group. It has a role as an intravenous anaesthetic, a sedative, a radical scavenger, an antiemetic and an anticonvulsant.
IUPAC name: 2,6-di(propan-2-yl)phenol
SMILES: CC(C)c1cccc(C(C)C)c1O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
Topological polar surface area: 20.2
XLogP: 3.8
The molecule is a 20-oxo steroid that is 17alpha-pregn-5-en-20-one substituted by a benzoyloxy group at position 12 and hydroxy groups at positions 3, 14 and 17 (the 3beta,12beta,14beta stereoisomer). It is isolated from the roots of Calotropis gigantea and displays inhibitory effects towards chronic myelogenous leukemia K562 and human gastric cancer SGC-7901 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a 20-oxo steroid, a 14beta-hydroxy steroid, a benzoate ester, a 3beta-hydroxy-Delta(5)-steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
SMILES: CC(=O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][C@][Branch1][C][O][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][=C][Ring2][Ring1][#Branch2][C]
InChI: InChI=1S/C28H36O6/c1-17(29)27(32)13-14-28(33)21-10-9-19-15-20(30)11-12-25(19,2)22(21)16-23(26(27,28)3)34-24(31)18-7-5-4-6-8-18/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21+,22-,23+,25-,26+,27+,28-/m0/s1
Topological polar surface area: 104.0
XLogP: 2.9
The molecule is a cyclo(tyrosyl-tyrosyl) in which both stereocentres have L-configuration. Synthesized by Mycobacterium tuberculosis. It has a role as a metabolite.
IUPAC name: (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILES: OC1=N[C@@H](Cc2ccc(O)cc2)C(O)=N[C@H]1Cc1ccc(O)cc1
SELFIES: [O][C][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@H1][Ring1][#C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
Topological polar surface area: 98.7
XLogP: 2.0
The molecule is the pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. It has a role as a drug metabolite.
IUPAC name: 1-oxidopyridin-1-ium
SMILES: [O-][n+]1ccccc1
SELFIES: [O-1][N+1][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
Topological polar surface area: 25.5
XLogP: -1.2
The molecule is a polyunsaturated fatty acid that is deca-2,4-dienoic acid substituted by a hydroxy group at position 8 (the 2E,4Z stereoisomer). It is a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid.
IUPAC name: (2E,4Z)-8-hydroxydeca-2,4-dienoic acid
SMILES: CCC(O)CC/C=C\C=C\C(=O)O
SELFIES: [C][C][C][Branch1][C][O][C][C][/C][=C][\C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16O3/c1-2-9(11)7-5-3-4-6-8-10(12)13/h3-4,6,8-9,11H,2,5,7H2,1H3,(H,12,13)/b4-3-,8-6+
Topological polar surface area: 57.5
XLogP: 1.8
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, a methoxy group at position 3 and a prenyl group at position 2. Isolated from Erythrina glauca and Erythrina burttii, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
IUPAC name: (6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
SMILES: COc1cc2c(cc1CC=C(C)C)[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2
SELFIES: [C][O][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][C][C][=C][Branch1][C][C][C][C@@H1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#Branch2][C][O][Ring2][Ring1][Branch1]
InChI: InChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-19(10-18(13)23-3)24-11-17-15-7-6-14(22)9-20(15)25-21(16)17/h4,6-10,17,21-22H,5,11H2,1-3H3/t17-,21-/m0/s1
Topological polar surface area: 47.9
XLogP: 4.5
The molecule is a metal chloride salt with a Li(+) counterion. It has a role as an antimanic drug. It is an inorganic chloride and a lithium salt.
IUPAC name: lithium;chloride
SMILES: [Cl-].[Li+]
SELFIES: [Cl-1].[Li+1]
InChI: InChI=1S/ClH.Li/h1H;/q;+1/p-1
Topological polar surface area: 0.0
The molecule is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->6), (1->4) and (1->6). 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,5R,6R)-6-[[(2R,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]oxymethyl]-3,4,5-trihydroxyoxan-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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch2][Ring2][S][C][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][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C28H48N2O21/c1-7(34)29-13-17(38)23(10(4-32)46-25(13)44)50-28-22(43)20(41)16(37)12(49-28)6-45-26-14(30-8(2)35)18(39)24(11(5-33)48-26)51-27-21(42)19(40)15(36)9(3-31)47-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/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: -9.0
The molecule is an organoselenium compound obtained by the formal condensation of butane-1-selenol with pentanoic acid. It has a role as a metabolite.
IUPAC name: Se-butyl pentaneselenoate
SMILES: CCCC[Se]C(=O)CCCC
SELFIES: [C][C][C][C][Se][C][=Branch1][C][=O][C][C][C][C]
InChI: InChI=1S/C9H18OSe/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
Topological polar surface area: 17.1
The molecule is dianion of P(1),P(2)-bis(5'-adenosyl) diphosphate; major species at pH 7.3. It is a conjugate base of a diadenosine 5',5'-diphosphate.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][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]
InChI: InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 347.0
XLogP: -6.2
The molecule is a monocarboxylic acid amide that is phenylacetamide in which one of the benzylic hydrogens has been replaced by a hydroxy group. It is a monocarboxylic acid amide, a member of benzyl alcohols and a secondary alcohol. It derives from a phenylacetic acid.
IUPAC name: 2-hydroxy-2-phenylacetamide
SMILES: N=C(O)C(O)c1ccccc1
SELFIES: [N][=C][Branch1][C][O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)
Topological polar surface area: 63.3
XLogP: 0.0
The molecule is a sulfone and a monocarboxylic acid amide. It has a role as an immunosuppressive agent and an antimicrobial agent.
IUPAC name: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
SMILES: CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)N=C(O)C(Cl)Cl)cc1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P]
InChI: InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
Topological polar surface area: 112.0
XLogP: -0.3
The molecule is a dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It derives from a N-acetyl-L-aspartic acid and a L-glutamic acid. It is a conjugate acid of an Ac-Asp-Glu(3-).
IUPAC name: (2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]pentanedioic acid
SMILES: CC(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
Topological polar surface area: 170.0
XLogP: -2.1
The molecule is a diamino acid anion that is the conjugate base of (3S,5S)-3,5-diaminohexanoic acid, obtained by deprotonation of the carboxy group. It derives from a hexanoate. It is a conjugate base of a (3S,5S)-3,5-diaminohexanoic acid.
IUPAC name: (3S,5S)-3,5-diaminohexanoate
SMILES: C[C@H](N)C[C@H](N)CC(=O)[O-]
SELFIES: [C][C@H1][Branch1][C][N][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p-1/t4-,5-/m0/s1
Topological polar surface area: 92.2
XLogP: -2.9
The molecule is a polyene antibiotic that is 2-amino-4,5-dihydroxycyclohex-2-en-1-one in which the hydrogen at position 4 is replaced by a by an all-E-6-carboxyhexa-1,3,5-trien-1-yl group; in which the amino group has been acylated by a (2E)-2,4-dimethyloct-2-enoyl group; and in which the carboxy group of the resulting carboxylic acid has been condensed with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. TMC-1A is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a secondary alcohol, a tertiary alcohol, an enol, a cyclic ketone, a polyene antibiotic, an enone, an enamide and a secondary carboxamide.
IUPAC name: (E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide
SMILES: CCCCC(C)/C=C(\C)C(O)=NC1=C[C@@](O)(/C=C/C=C/C=C/C(O)=NC2=C(O)CCC2=O)[C@H](O)CC1=O
SELFIES: [C][C][C][C][C][Branch1][C][C][/C][=C][Branch1][C][\C][C][Branch1][C][O][=N][C][=C][C@@][Branch1][C][O][Branch2][Ring1][#Branch1][/C][=C][/C][=C][/C][=C][/C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][C][C][Ring1][=Branch1][=O][C@H1][Branch1][C][O][C][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)/b7-6+,11-8+,14-9+,19-15+/t18?,24-,28+/m1/s1
Topological polar surface area: 153.0
XLogP: 2.4