introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocarnosine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a dipeptide zwitterion. It is a tautomer of a L-homocarnosine.
IUPAC name: (2S)-2-(4-azaniumylbutanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILES: NCCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
Topological polar surface area: 126.0
XLogP: -3.0
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as an anxiolytic drug and a serotonergic agonist. It is a N-arylpiperazine, a N-alkylpiperazine, a methoxynaphthalene, a member of benzamides and an organofluorine compound. It is a conjugate base of a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+).
IUPAC name: 4-fluoro-N-[2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]benzamide
SMILES: COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1
SELFIES: [C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N]
InChI: InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)
Topological polar surface area: 44.8
XLogP: 4.2
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, an aldehyde, a primary alcohol, a secondary alcohol and a member of guaiacols.
IUPAC name: (2R,3S)-2-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde
SMILES: COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(C=O)cc4[C@H]3CO)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][Branch2][C@@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][#Branch2][C@H1][Ring1][=N][C][O][C][=C][Ring2][Ring1][#Branch1][O][C][=C][C][=C][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C29H32O11/c1-35-21-9-16(5-6-20(21)33)26(34)25(14-32)39-29-23(37-3)10-17(11-24(29)38-4)27-19(13-31)18-7-15(12-30)8-22(36-2)28(18)40-27/h5-12,19,25-27,31-34H,13-14H2,1-4H3/t19-,25-,26+,27+/m1/s1
Topological polar surface area: 153.0
XLogP: 1.8
The molecule is an aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. It has a role as an antiinfective agent and a central nervous system depressant. It is a hydroxyether, a primary alcohol and an aromatic ether. It derives from a phenol.
IUPAC name: 2-phenoxyethanol
SMILES: OCCOc1ccccc1
SELFIES: [O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Topological polar surface area: 29.5
XLogP: 1.2
The molecule is a glucaric acid derivative. It derives from a glucaric acid. It is a conjugate acid of a 2-O-caffeoylglucarate(2-).
IUPAC name: (2R,3S,4S,5S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyhexanedioic acid
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][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][=Branch1][C][=O][O]
InChI: InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1
Topological polar surface area: 202.0
XLogP: -1.2
The molecule is an N-acylphytosphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylphytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][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/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/t33-,34+,36-/m0/s1
Topological polar surface area: 156.0
XLogP: 10.6
The molecule is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-alpha-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,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-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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](O)[C@H](O[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]2O[C@@H]2O[C@@H](C)[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][=Branch1][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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(19(45)12(5-38)56-34(29)59-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41)60-31-16(36-10(3)42)21(47)27(14(7-40)57-31)58-33-25(51)23(49)18(44)11(4-37)55-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-/m0/s1
Topological polar surface area: 425.0
XLogP: -9.6
The molecule is a tautomer of pyrrole that has the double bonds at positions 2 and 4. It is a pyrrole and a secondary amine. It is a tautomer of a 2H-pyrrole and a 3H-pyrrole.
IUPAC name: 1H-pyrrole
SMILES: c1cc[nH]c1
SELFIES: [C][C][=C][NH1][C][=Ring1][Branch1]
InChI: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
Topological polar surface area: 15.8
XLogP: 0.7
The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-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 lipopeptide and a polypeptide.
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-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]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](CCCCN=C(O)/C=C/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][C][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch1][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][=C][C][C][C][C][N][=C][Branch1][C][O][/C][=C][/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/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)16-12-13-31-76-51(92)27-19-40-17-20-42(21-18-40)71(72,73)74)67(109)77-34-52(93)80-48(32-41-14-10-9-11-15-41)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-11,14-15,17-21,27,35-38,43-49,57-59,89H,8,12-13,16,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1
Topological polar surface area: 628.0
XLogP: -1.0
The molecule is an organic heterotricyclic compound and an organooxygen compound. It has a role as a metabolite and a oneirogen.
IUPAC name: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][C@H1][C@@][Ring1][O][Branch1][C][C][C][C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][C@][Ring1][P][Ring1][N][C]
InChI: InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
Topological polar surface area: 109.0
XLogP: 2.5
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylnonanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylnonanoyl-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] 2-hydroxy-3-methylnonanethioate
SMILES: CCCCCCC(C)C(O)C(=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][Branch1][C][C][C][Branch1][C][O][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/C31H54N7O18P3S/c1-5-6-7-8-9-18(2)22(40)30(44)60-13-12-33-20(39)10-11-34-28(43)25(42)31(3,4)15-53-59(50,51)56-58(48,49)52-14-19-24(55-57(45,46)47)23(41)29(54-19)38-17-37-21-26(32)35-16-36-27(21)38/h16-19,22-25,29,40-42H,5-15H2,1-4H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19-,22?,23-,24-,25+,29-/m1/s1
Topological polar surface area: 409.0
XLogP: -2.4
The molecule is conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a steroid acid anion and a carboxylic acid anion. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid.
IUPAC name: (4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](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@H1][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][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/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Topological polar surface area: 97.7
XLogP: 3.5
The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4-phenoxybenzoic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an aromatic ether and a member of pyridines.
IUPAC name: 4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
SMILES: O=C(NCc1ccccn1)c1ccc(Oc2ccccc2)cc1
SELFIES: [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)
Topological polar surface area: 51.2
XLogP: 3.2
The molecule is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (S)-propane-1,2-diol.
IUPAC name: (2R)-propane-1,2-diol
SMILES: C[C@@H](O)CO
SELFIES: [C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1
Topological polar surface area: 40.5
XLogP: -0.9
The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sinensis, it exhibits antioxidant and antimicrobial activities. It has a role as a metabolite, an antibacterial agent, an antifungal agent and an antioxidant. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring1][=N][C][Ring2][Ring2][C]
InChI: InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
Topological polar surface area: 98.0
XLogP: 5.8
The molecule is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine. It is a N-hydroxy-alpha-amino-acid anion, a member of hydroxylamines and a monocarboxylic acid anion. It is a conjugate base of a N-hydroxy-L-valine.
IUPAC name: (2S)-2-(hydroxyamino)-3-methylbutanoate
SMILES: CC(C)[C@H](NO)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/p-1/t4-/m0/s1
Topological polar surface area: 72.4
XLogP: -1.4
The molecule is a gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and amino groups respectively. It is a gamma-amino acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an enone and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid zwitterion.
IUPAC name: (4S,5R)-5-amino-4-hydroxy-3-oxocyclohexene-1-carboxylic acid
SMILES: N[C@@H]1CC(C(=O)O)=CC(=O)[C@H]1O
SELFIES: [N][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1
Topological polar surface area: 101.0
XLogP: -3.9
The molecule is an iodobenzoic acid with a single iodo substituent placed at the 2-position. It is an iodobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-iodobenzoate.
IUPAC name: 2-iodobenzoic acid
SMILES: O=C(O)c1ccccc1I
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][I]
InChI: InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Topological polar surface area: 37.3
XLogP: 2.4
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. It is an ethyl ester, an organochlorine compound, a quinoxaline derivative and an aromatic ether. It derives from a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid.
IUPAC name: ethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
SMILES: CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3
Topological polar surface area: 70.5
XLogP: 4.3
The molecule is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 19. It has a role as a human urinary metabolite. It is a 19-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 17beta-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.
IUPAC name: (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][C][C][C][C@H1][C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][O][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h12,14-17,20,22H,2-11H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1
Topological polar surface area: 57.5
XLogP: 2.4
The molecule is pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3. It has a role as a prosthetic group. It is a conjugate base of a D-pantetheine 4'-phosphate.
IUPAC name: [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
SMILES: CC(C)(COP(=O)(O)O)[C@@H](O)C([O-])=NCCC([O-])=NCCS
SELFIES: [C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S]
InChI: InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/t9-/m0/s1
Topological polar surface area: 152.0
XLogP: -2.3
The molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of an escitalopram(1+). It is an enantiomer of a (R)-citalopram.
IUPAC name: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILES: CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
SELFIES: [C][N][Branch1][C][C][C][C][C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C]
InChI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
Topological polar surface area: 36.3
XLogP: 3.2
The molecule is an O-acylcarnitine having 11-carboxyundecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
IUPAC name: 3-(11-carboxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H35NO6/c1-20(2,3)15-16(14-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)
Topological polar surface area: 104.0
XLogP: 3.8
The molecule is an omega-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-16-hydroxyhexadec-9-enoic acid. The major species at pH 7.3. It is an omega-hydroxy-long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-16-hydroxyhexadec-9-enoic acid.
IUPAC name: (Z)-16-hydroxyhexadec-9-enoate
SMILES: O=C([O-])CCCCCCC/C=C\CCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][O]
InChI: InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19)/p-1/b3-1-
Topological polar surface area: 60.4
XLogP: 5.2
The molecule is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopentyl group. It is a member of benzenes, a phenylalkylamine and a primary amino compound.
IUPAC name: 1-phenylpentan-3-amine
SMILES: CCC(N)CCc1ccccc1
SELFIES: [C][C][C][Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3
Topological polar surface area: 26.0
XLogP: 2.6