introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic sodium salt that is the monosodium salt of globostellatic acid C. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate C(1-).
IUPAC name: sodium;(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
SMILES: COC(/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)[O-])[C@@H]3CC[C@]12C)C(C)(C)O.[Na+]
SELFIES: [C][O][C][Branch2][Branch1][N][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][C][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][O].[Na+1]
InChI: InChI=1S/C33H48O7.Na/c1-20(13-14-26(39-9)30(4,5)38)11-10-12-21(2)28-23(35)19-25-31(6)18-16-27(40-22(3)34)33(8,29(36)37)24(31)15-17-32(25,28)7;/h10-14,24-27,38H,15-19H2,1-9H3,(H,36,37);/q;+1/p-1/b12-10+,14-13+,20-11+,28-21+;/t24-,25+,26?,27-,31+,32+,33-;/m1./s1
Topological polar surface area: 113.0
The molecule is an ammonium ion that is the conjugate acid of akuammicine, arising from the protonation of the tertiary amino group. It is a conjugate acid of an akuammicine.
IUPAC name: methyl (1R,11S,12E,17S)-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)[NH2+]c1ccccc14
SELFIES: [C][/C][=C][/C][N][C][C][C@][C][=Branch2][Ring1][Ring1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=N][C][C@H1][Ring1][=N][Ring1][#Branch2][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P]
InChI: InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1
Topological polar surface area: 42.8
XLogP: 2.4
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from 4,5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxlic acid with the amino group of allylamine. A fungicide seed dressing for cereals used mainly to control 'take-all'. It has a role as an antifungal agrochemical. It is a member of thiophenes, an organosilicon compound, a monocarboxylic acid amide, an olefinic compound and an amide fungicide.
IUPAC name: 4,5-dimethyl-N-prop-2-enyl-2-trimethylsilylthiophene-3-carboxamide
SMILES: C=CCNC(=O)c1c([Si](C)(C)C)sc(C)c1C
SELFIES: [C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][Si][Branch1][C][C][Branch1][C][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch2][C]
InChI: InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15)
Topological polar surface area: 57.3
The molecule is a monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3. It is a conjugate base of a 4-carboxymethyl-3-methylbut-2-en-1,4-olide.
IUPAC name: 2-(3-methyl-5-oxo-2H-furan-2-yl)acetate
SMILES: CC1=CC(=O)OC1CC(=O)[O-]
SELFIES: [C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1
Topological polar surface area: 66.4
XLogP: 0.3
The molecule is a docosanoid that is (8E,10E,12Z,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7R and 14S. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a secondary allylic alcohol, a docosanoid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate.
IUPAC name: (7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-8,10,12,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C[C@H](O)/C=C\C=C\C=C\[C@H](O)CCCCCC(=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][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-8,10-12,16-17,20-21,23-24H,2,5,9,13-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,16-11-,17-12+/t20-,21-/m0/s1
Topological polar surface area: 77.8
XLogP: 4.3
The molecule is a delta-lactone, a fatty acid ester, a member of hexahydronaphthalenes and a polyketide. It derives from a mevastatin and a (S)-2-methylbutyric acid.
IUPAC name: [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
Topological polar surface area: 93.1
XLogP: 2.4
The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-threonine. It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-threonyl-AMP(1-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S,3R)-2-amino-3-hydroxybutanoate
SMILES: C[C@@H](O)[C@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=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]
InChI: InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(24)29-30(25,26)27-2-6-9(22)10(23)13(28-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-23H,2,15H2,1H3,(H,25,26)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1
Topological polar surface area: 238.0
XLogP: -6.4
The molecule is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-glutamic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a N-acetyl-L-glutamate(1-).
IUPAC name: (2S)-2-acetamidopentanedioate
SMILES: CC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1
Topological polar surface area: 109.0
XLogP: -0.5
The molecule is an alkylcob(III)alamin and a member of cobalamins. It has a role as a mouse metabolite, a cofactor and a human metabolite.
IUPAC name: carbanide;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH3-].[Co]
SELFIES: [C][C][=C][N][=C][Branch2][#Branch2][S][C][=C][N][=C][Branch2][=Branch2][C][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][=Branch1][=C][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch2][Branch1][Branch2][C][C][C][Branch1][C][O][=N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N+1][=C][NH1][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][P][C][O][C@H1][Ring2][Ring2][=Branch1][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Branch1][Branch1][C][C][C][=Branch1][C][=N][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][=Branch1][=Branch1][C][C][C][=Branch1][C][=N][O-1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][#Branch1][Ring1][C][C][C][=Branch1][C][=N][O-1].[CH3-1].[Co]
InChI: InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;-1;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
Topological polar surface area: 452.0
The molecule is an organosulfonate oxoanion obtained by the removal of two protons from 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid (the free acid form of the biological stain 'acid fuchsin'). It is a conjugate base of an acid fuchsin (free acid form).
IUPAC name: 6-azaniumylidene-3-[bis(4-amino-3-sulfonatophenyl)methylidene]-5-methylcyclohexa-1,4-diene-1-sulfonate
SMILES: CC1=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)[O-])c2)C=C(S(=O)(=O)O)C1=N
SELFIES: [C][C][=C][C][=Branch2][Ring2][#C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring2][Ring1][P][=N]
InChI: InChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-2
Topological polar surface area: 274.0
XLogP: 1.0
The molecule is a proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (+)-catechin.
IUPAC name: (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][#C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring1][#C]
InChI: InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1
Topological polar surface area: 331.0
XLogP: 3.3
The molecule is the N-acetyl derivative of D-glucosaminic acid. It derives from a D-gluconic acid. It is a conjugate acid of a N-acetyl-D-glucosaminate.
IUPAC name: (2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoic acid
SMILES: CC(O)=N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1
Topological polar surface area: 147.0
XLogP: -3.4
The molecule is a triglyceride formed by acylation of the three hydroxy groups of glycerol with ricinoleic acid, ((9Z,12R)-12-hydroxydec-9-enoic acid). It is the main constituent of castor oil. It is a triglyceride, a homoallylic alcohol and a secondary alcohol. It derives from a ricinoleic acid.
IUPAC name: 2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILES: CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)OC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
SELFIES: [C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][C][C][C][C][C][C]
InChI: InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1
Topological polar surface area: 140.0
XLogP: 17.8
The molecule is an azaspiro compound having a monofluoro-substituted chromane skeleton spiro-linked to an imidazolidinedione ring. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antioxidant. It is an imidazolidinone, a member of chromanes, an oxaspiro compound, an azaspiro compound and an organofluorine compound.
IUPAC name: (4S)-6-fluorospiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
SMILES: OC1=N[C@]2(CCOc3ccc(F)cc32)C(O)=N1
SELFIES: [O][C][=N][C@][Branch1][P][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][Branch1][C][O][=N][Ring1][S]
InChI: InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
Topological polar surface area: 67.4
XLogP: 0.7
The molecule is a dTDP-sugar having N-hydroxy-beta-L-evernosamine as the sugar component. It is a dTDP-sugar and a member of hydroxylamines. It is a conjugate acid of a dTDP-N-hydroxy-beta-L-evernosamine(2-).
IUPAC name: [(2R,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: CO[C@H]1[C@H](C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2O)C[C@]1(C)NO
SELFIES: [C][O][C@H1][C@H1][Branch1][C][C][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C][C@][Ring2][Ring1][S][Branch1][C][C][N][O]
InChI: InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1
Topological polar surface area: 232.0
XLogP: -5.6
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
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][Branch2][Ring1][P][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/p-1/b27-25-,28-26-/t54-/m1/s1
Topological polar surface area: 140.0
XLogP: 20.3
The molecule is a monocarboxylic acid amide that is the N-octyl amide of homovanillic acid. It has a role as a protective agent. It is a monocarboxylic acid amide and a member of guaiacols. It derives from a homovanillic acid.
IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)-N-octylacetamide
SMILES: CCCCCCCCN=C(O)Cc1ccc(O)c(OC)c1
SELFIES: [C][C][C][C][C][C][C][C][N][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-11-18-17(20)13-14-9-10-15(19)16(12-14)21-2/h9-10,12,19H,3-8,11,13H2,1-2H3,(H,18,20)
Topological polar surface area: 58.6
XLogP: 4.2
The molecule is a UDP-sugar in which the sugar component is L-iduronic acid. It is a member of iduronates and an UDP-sugar. It derives from a L-idopyranuronic acid. It is a conjugate acid of an UDP-L-iduronate(3-).
IUPAC name: (2R,3S,4S,5R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1
Topological polar surface area: 309.0
XLogP: -6.4
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-alanine.
IUPAC name: (2S)-2-acetamidopropanoate
SMILES: CC([O-])=N[C@@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/p-1/t3-/m0/s1
Topological polar surface area: 69.2
XLogP: -0.2
The molecule is a member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional butyl substituent at position 4 on the phenyl ring.
IUPAC name: 1-[(4-butylphenyl)methyl]isoquinoline
SMILES: CCCCc1ccc(Cc2nccc3ccccc23)cc1
SELFIES: [C][C][C][C][C][=C][C][=C][Branch1][S][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P]
InChI: InChI=1S/C20H21N/c1-2-3-6-16-9-11-17(12-10-16)15-20-19-8-5-4-7-18(19)13-14-21-20/h4-5,7-14H,2-3,6,15H2,1H3
Topological polar surface area: 12.9
XLogP: 5.9
The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydrazone, a member of 1,3-thiazoles and a member of monochlorobenzenes.
IUPAC name: 4-(4-chlorophenyl)-N-(pentan-3-ylideneamino)-1,3-thiazol-2-amine
SMILES: CCC(CC)=NNc1nc(-c2ccc(Cl)cc2)cs1
SELFIES: [C][C][C][Branch1][Ring1][C][C][=N][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N]
InChI: InChI=1S/C14H16ClN3S/c1-3-12(4-2)17-18-14-16-13(9-19-14)10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3,(H,16,18)
Topological polar surface area: 65.5
XLogP: 4.7
The molecule is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has a role as an antioxidant and a fragrance.
IUPAC name: (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILES: CC(=O)/C=C/C1=C(C)CCCC1(C)C
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
Topological polar surface area: 17.1
XLogP: 2.9
The molecule is a glycine derivative that is glycinamide in which one of the amino hydrogens is replaced by a 9-beta-D-ribofuranosylpurin-6-yl group. It is a nucleoside analogue, a glycine derivative and an amino acid amide. It derives from an adenosine.
IUPAC name: 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]acetamide
SMILES: N=C(O)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [N][=C][Branch1][C][O][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C12H16N6O5/c13-6(20)1-14-10-7-11(16-3-15-10)18(4-17-7)12-9(22)8(21)5(2-19)23-12/h3-5,8-9,12,19,21-22H,1-2H2,(H2,13,20)(H,14,15,16)/t5-,8-,9-,12-/m1/s1
Topological polar surface area: 169.0
XLogP: -1.4
The molecule is a lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol. It has a role as a metabolite. It is a lactate ester and a methyl ester.
IUPAC name: methyl 2-hydroxypropanoate
SMILES: COC(=O)C(C)O
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O]
InChI: InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3
Topological polar surface area: 46.5
XLogP: -0.1
The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol. It has a role as a human xenobiotic metabolite.
IUPAC name: 2-(7-methyloctoxycarbonyl)benzoic acid
SMILES: CC(C)CCCCCCOC(=O)c1ccccc1C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)
Topological polar surface area: 63.6
XLogP: 5.6
The molecule is a hydrate that is the hemihydrate form of lorcaserin hydrochloride. Used as an anti-obesity drug. It has a role as an appetite depressant and a serotonergic agonist. It contains a lorcaserin hydrochloride.
IUPAC name: (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride
SMILES: C[C@H]1CNCCc2ccc(Cl)cc21.C[C@H]1CNCCc2ccc(Cl)cc21.Cl.Cl.O
SELFIES: [C][C@H1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N].[C][C@H1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N].[Cl].[Cl].[O]
InChI: InChI=1S/2C11H14ClN.2ClH.H2O/c2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;;/h2*2-3,6,8,13H,4-5,7H2,1H3;2*1H;1H2/t2*8-;;;/m00.../s1
Topological polar surface area: 25.1