introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an oligopeptide composed of L-glutamine, L-tyrosine, L-isoleucine, L-lysine, L-alanine, L-asparagine, L-serine, L-lysine, L-phenylalanine, L-isoleucine, glycine, L-isoleucine, L-threonine, L-glutamic acid and L-leucine joined in sequence by peptide linkages.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILES: CCC(C)[C@H](N=C(O)CN=C(O)[C@@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CO)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](C)N=C(O)[C@H](CCCCN)N=C(O)[C@@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N)CCC(=N)O)C(C)CC)C(C)CC)C(O)=N[C@H](C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(C)C)C(=O)O)C(C)O
SELFIES: [C][C][C][Branch1][C][C][C@H1][Branch2][O][Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch2][S][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=N][O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O]
InChI: InChI=1S/C80H129N19O23/c1-11-42(6)63(76(117)86-39-61(105)96-64(43(7)12-2)78(119)99-66(46(10)101)79(120)90-53(30-32-62(106)107)71(112)94-57(80(121)122)35-41(4)5)97-74(115)55(36-47-21-15-14-16-22-47)93-70(111)52(24-18-20-34-82)88-75(116)58(40-100)95-72(113)56(38-60(85)104)91-67(108)45(9)87-69(110)51(23-17-19-33-81)89-77(118)65(44(8)13-3)98-73(114)54(37-48-25-27-49(102)28-26-48)92-68(109)50(83)29-31-59(84)103/h14-16,21-22,25-28,41-46,50-58,63-66,100-102H,11-13,17-20,23-24,29-40,81-83H2,1-10H3,(H2,84,103)(H2,85,104)(H,86,117)(H,87,110)(H,88,116)(H,89,118)(H,90,120)(H,91,108)(H,92,109)(H,93,111)(H,94,112)(H,95,113)(H,96,105)(H,97,115)(H,98,114)(H,99,119)(H,106,107)(H,121,122)/t42?,43?,44?,45-,46?,50-,51-,52-,53-,54-,55-,56-,57-,58-,63-,64-,65-,66-/m0/s1
Topological polar surface area: 707.0
XLogP: -6.5
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1Z,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as a metabolite and an Aspergillus metabolite.
IUPAC name: 6-[(1Z,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one
SMILES: COc1cc(/C=C\C(C)=C\C(C)=C\c2ccccc2)oc(=O)c1
SELFIES: [C][O][C][C][=C][Branch2][Ring1][Branch1][/C][=C][\C][Branch1][C][C][=C][\C][Branch1][C][C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9-,15-11+,16-12+
Topological polar surface area: 35.5
XLogP: 5.3
The molecule is a cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has a role as a plant metabolite. It is a conjugate acid of a p-cumate.
IUPAC name: 4-propan-2-ylbenzoic acid
SMILES: CC(C)c1ccc(C(=O)O)cc1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
Topological polar surface area: 37.3
XLogP: 3.4
The molecule is a hydrate that is the tetrahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
IUPAC name: manganese(2+);sulfate;tetrahydrate
SMILES: O.O.O.O.O=S(=O)([O-])[O-].[Mn+2]
SELFIES: [O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Mn+2]
InChI: InChI=1S/Mn.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2
Topological polar surface area: 92.6
The molecule is a dihydroxy monocarboxylic acid that is 20-hydroxyicosanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 20-hydroxyicosanoic acid.
IUPAC name: (3R)-3,20-dihydroxyicosanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C20H40O4/c21-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19(22)18-20(23)24/h19,21-22H,1-18H2,(H,23,24)/t19-/m1/s1
Topological polar surface area: 77.8
XLogP: 6.3
The molecule is a 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position. It derives from a campestanol.
IUPAC name: (3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILES: CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][O][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/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1
Topological polar surface area: 40.5
XLogP: 8.3
The molecule is an N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group. It has a role as an antidepressant, a sedative, an adrenergic antagonist, a H1-receptor antagonist, a serotonin uptake inhibitor and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a triazolopyridine and a member of monochlorobenzenes.
IUPAC name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES: O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
SELFIES: [O][=C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=C][C][=C][C][=C][N][Ring2][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
Topological polar surface area: 42.4
XLogP: 2.8
The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has a role as a potassium channel blocker. It contains an ent-diltiazem(1+). It is an enantiomer of a diltiazem hydrochloride.
IUPAC name: [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
SMILES: COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1.Cl
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][C][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring1][P][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O].[Cl]
InChI: InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m0./s1
Topological polar surface area: 84.4
The molecule is the open-chain aldehyhde form of L-arabinose. It is a L-arabinose and an aldehydo-arabinose. It is an enantiomer of an aldehydo-D-arabinose.
IUPAC name: (2R,3S,4S)-2,3,4,5-tetrahydroxypentanal
SMILES: O=C[C@H](O)[C@@H](O)[C@@H](O)CO
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1
Topological polar surface area: 98.0
XLogP: -2.3
The molecule is a tetrasaccharide consisting of two (1->5)-linked beta-D-galactofuranose units, which are in turn linked (1->6) to alpha-D-mannopyranosyl-(1->6)-D-mannopyranose. It has a role as a carbohydrate allergen.
IUPAC name: (3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@@H](O)[C@@H]1O[C@@H](O[C@H](CO)[C@@H]2O[C@@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][O][C@@H1][Branch2][Branch1][#C][O][C@H1][Branch1][Ring1][C][O][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-5(27)19-13(32)18(37)24(44-19)42-6(2-26)20-14(33)17(36)23(45-20)40-4-8-10(29)12(31)16(35)22(43-8)39-3-7-9(28)11(30)15(34)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21?,22+,23-,24-/m1/s1
Topological polar surface area: 348.0
XLogP: -9.0
The molecule is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an oxopentanoic acid. It is a conjugate acid of a 4-oxopentanoate.
IUPAC name: 4-oxopentanoic acid
SMILES: CC(=O)CCC(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Topological polar surface area: 54.4
XLogP: -0.5
The molecule is the 3-oxo monocarboxylic acid which has docasanoic (behenic) acid as the parent acid. It derives from a docosanoic acid.
IUPAC name: 3-oxodocosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h2-20H2,1H3,(H,24,25)
Topological polar surface area: 54.4
XLogP: 9.1
The molecule is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position 3' by an N-methylanthraniloyl group. It derives from a N-methylanthranilic acid and an ADP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
SMILES: CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)O
SELFIES: [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-11(6-32-37(30,31)35-36(27,28)29)33-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
Topological polar surface area: 251.0
XLogP: -1.8
The molecule is a cholanic acid anion that is the conjugate base of 7,12-dioxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7,12-dioxolithocholic acid.
IUPAC name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][=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][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1
Topological polar surface area: 94.5
XLogP: 3.6
The molecule is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.
IUPAC name: 3-phenylpropanoate
SMILES: O=C([O-])CCc1ccccc1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1
Topological polar surface area: 40.1
XLogP: 2.5
The molecule is a branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-6-[[(2R,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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][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][Branch2][#Branch1][#Branch2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#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][Ring2][Ring2][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=C][O][O][C@H1][Ring2][=Branch1][Ring2][O]
InChI: InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)33(72-39-28(59)25(56)20(51)12(4-44)66-39)16(64-35(17)62)8-63-37-29(60)26(57)32(15(7-47)69-37)71-40-30(61)34(21(52)13(5-45)67-40)73-36-18(42-10(2)49)23(54)31(14(6-46)68-36)70-38-27(58)24(55)19(50)11(3-43)65-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38+,39+,40+/m1/s1
Topological polar surface area: 524.0
XLogP: -12.2
The molecule is an organic bromide salt, a quaternary ammonium salt, a tertiary amine and a pyridinium salt. It has a role as a fluorochrome. It contains a FM 1-43(2+).
IUPAC name: 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium;dibromide
SMILES: CCCC[N+](CCCC)=C1C=CC(=CC=C2C=CN(CCC[N+](CC)(CC)CC)C=C2)C=C1.[Br-].[Br-]
SELFIES: [C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][=C][C][=C][C][=Branch2][Ring1][O][=C][C][=C][C][=C][N][Branch1][#C][C][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][=C][Ring1][S][C][=C][Ring2][Ring1][Branch2].[Br-1].[Br-1]
InChI: InChI=1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2
Topological polar surface area: 7.1
The molecule is a phosphatidylethanolamine 32:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1
Topological polar surface area: 139.0
XLogP: 11.5
The molecule is a dicarboxylic acid monoamide of maleamic acid. It has a role as an Escherichia coli metabolite and a bacterial xenobiotic metabolite. It is a dicarboxylic acid monoamide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a maleic acid. It is a conjugate acid of a maleamate.
IUPAC name: (Z)-4-amino-4-oxobut-2-enoic acid
SMILES: N=C(O)/C=C\C(=O)O
SELFIES: [N][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-
Topological polar surface area: 80.4
XLogP: -1.0
The molecule is the S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as an appetite depressant, a serotonergic agonist and a serotonin uptake inhibitor. It is an enantiomer of a (R)-fenfluramine.
IUPAC name: (2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILES: CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1
SELFIES: [C][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI: InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1
Topological polar surface area: 12.0
XLogP: 3.4
The molecule is a pterin phosphate, a member of neopterins and a dihydropterin. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 7,8-dihydroneopterin 3'-triphosphate(4-).
IUPAC name: [[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1
Topological polar surface area: 292.0
XLogP: -6.5
The molecule is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a beta-D-galactosyl group attached at the 4-position and a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][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][Branch2][Ring2][O][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][O][O][C@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C26H45NO21/c1-6(31)27-11-14(34)22(48-26-19(39)16(36)13(33)8(3-29)45-26)10(43-23(11)41)5-42-24-20(40)17(37)21(9(4-30)46-24)47-25-18(38)15(35)12(32)7(2-28)44-25/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1
Topological polar surface area: 357.0
XLogP: -8.5
The molecule is an organic heterobicyclic compound that is clavulanic acid in which the allylic alcohol group has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is an enal, an organic heterobicyclic compound, a beta-lactam and an oxo monocarboxylic acid. It is a conjugate acid of a clavaldehyde(1-).
IUPAC name: (2R,3Z,5R)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: O=C/C=C1\O[C@@H]2CC(=O)N2[C@H]1C(=O)O
SELFIES: [O][=C][/C][=C][\O][C@@H1][C][C][=Branch1][C][=O][N][Ring1][Branch1][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
Topological polar surface area: 83.9
XLogP: -1.1
The molecule is a diterpene alkaloid with formula C22H35NO6, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a secondary amino compound. It derives from a hydride of an aconitane.
IUPAC name: (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol
SMILES: COC[C@]12CC[C@H](OC)[C@]34C(NC1)[C@H]([C@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
SELFIES: [C][O][C][C@][C][C][C@H1][Branch1][Ring1][O][C][C@][C][Branch1][Branch1][N][C][Ring1][#Branch2][C@H1][Branch1][#Branch2][C@H1][Branch1][C][O][C@H1][Ring1][=C][Ring1][Branch2][C@@][Branch1][C][O][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C@@H1][Ring1][P][C@@H1][Ring1][#Branch2][C@H1][Ring1][Branch1][O]
InChI: InChI=1S/C22H35NO6/c1-27-9-20-5-4-13(29-3)22-11-6-10-12(28-2)7-21(26,14(11)16(10)24)15(17(25)18(20)22)19(22)23-8-20/h10-19,23-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+,17+,18-,19?,20+,21-,22+/m1/s1
Topological polar surface area: 100.0
XLogP: -0.9