introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cholestanoid that is lathosterol in which the double bond at position 7,8 has been oxidised to the corresponding epoxide (the 7alpha,8alpha stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy steroid and an epoxy steroid. It derives from a 5alpha-cholest-7-en-3beta-ol.
IUPAC name: (1R,3R,5R,7S,10S,11R,14R,15R,18R)-10,14-dimethyl-15-[(2R)-6-methylheptan-2-yl]-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3C[C@H]3O[C@]123
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][C][C@H1][O][C@][Ring1][=N][Ring2][Ring1][C][Ring1][Ring1]
InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1
Topological polar surface area: 32.8
XLogP: 7.6
The molecule is a chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid.
IUPAC name: trioxochromium
SMILES: [Cr].[O].[O].[O]
SELFIES: [Cr].[OH0].[OH0].[OH0]
InChI: InChI=1S/Cr.3O
Topological polar surface area: 51.2
The molecule is a member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a drug metabolite and an antineoplastic agent. It is a pyranoindolizinoquinoline, a delta-lactone, a tertiary alcohol and a member of phenols.
IUPAC name: (19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
SELFIES: [C][C][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][C][C][O][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C][C]
InChI: InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
Topological polar surface area: 100.0
XLogP: 1.4
The molecule is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to give the corresponding aldehyde. It is a member of phytosterols, a pentacyclic triterpenoid, a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a lanostane sterol. It derives from a 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol.
IUPAC name: (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carbaldehyde
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C=O)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C@][Branch1][C][C][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch2][C][C@@][Ring1][#C][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][C][Branch1][C][C][C]
InChI: InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1
Topological polar surface area: 37.3
XLogP: 9.5
The molecule is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-carbamoyl-L-aspartic acid.
IUPAC name: (2S)-2-(carbamoylamino)butanedioate
SMILES: N=C(O)N[C@@H](CC(=O)[O-])C(=O)[O-]
SELFIES: [N][=C][Branch1][C][O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1
Topological polar surface area: 135.0
XLogP: -0.4
The molecule is an alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-L-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-D-alanine.
IUPAC name: (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid
SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)C(=O)O)c1O
SELFIES: [C][C][=N][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][N][C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
Topological polar surface area: 149.0
XLogP: -3.4
The molecule is a dicarboximide that is piperidine-2,6-dione substituted at position 3 by an amino group. It is a dicarboximide, a member of piperidones and a primary amino compound. It derives from a piperidine-2,6-dione. It is a conjugate base of a pyroglutamine(1+).
IUPAC name: 3-aminopiperidine-2,6-dione
SMILES: NC1CCC(O)=NC1=O
SELFIES: [N][C][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)
Topological polar surface area: 72.2
XLogP: -1.5
The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of benzamides, a chloropyridine, an aromatic ether, an organofluorine compound and a member of cyclopropanes.
IUPAC name: 3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide
SMILES: O=C(N=c1c(Cl)c[nH]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
SELFIES: [O][=C][Branch1][=C][N][=C][C][Branch1][C][Cl][=C][NH1][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][#C]
InChI: InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
Topological polar surface area: 60.4
XLogP: 4.6
The molecule is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has a role as a dopamine uptake inhibitor and an antidepressant. It is a carbocyclic fatty acid, a secondary amino compound, an amino acid and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.
IUPAC name: 7-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)heptanoic acid
SMILES: O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)
Topological polar surface area: 49.3
XLogP: 2.1
The molecule is a platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome.
IUPAC name: 3,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-2-one;platinum(2+)
SMILES: CCC1=C(CC)C2=NC1=CC1=NC(=C([O-])C1(CC)CC)C=C1N=C(C=c3[n-]c(c(CC)c3CC)=C2)C(CC)=C1CC.[Pt+2]
SELFIES: [C][C][C][=C][Branch1][Ring1][C][C][C][=N][C][Ring1][#Branch1][=C][C][=N][C][=Branch1][=C][=C][Branch1][C][O-1][C][Ring1][=Branch1][Branch1][Ring1][C][C][C][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=C][N-1][C][Branch1][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=N][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][C][C][C].[Pt+2]
InChI: InChI=1S/C36H45N4O.Pt/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1
Topological polar surface area: 43.8
The molecule is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.
IUPAC name: (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CO[C@@]1(N=C([O-])Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21
SELFIES: [C][O][C@@][Branch1][=C][N][=C][Branch1][C][O-1][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C][S][C@@H1][Ring1][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1
Topological polar surface area: 205.0
XLogP: 0.6
The molecule is a member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo). It has a role as a bone density conservation agent, a phytoestrogen, an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and an antioxidant. It is a glycosyloxyflavone and a member of flavonols.
IUPAC name: 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][=Branch1][#Branch2][C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][=N][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][=C][Ring2][Ring2][=C]
InChI: InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
Topological polar surface area: 234.0
XLogP: 1.7
The molecule is a long chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9Z,12Z-geoisomer). It is a long-chain primary fatty alcohol and a fatty alcohol 18:2.
IUPAC name: (9Z,12Z)-octadeca-9,12-dien-1-ol
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9-
Topological polar surface area: 20.2
XLogP: 6.8
The molecule is the meta-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, a xanthene dye and an organic heteropentacyclic compound.
IUPAC name: 4-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid
SMILES: CCN1CCCc2cc3c(-c4ccc(C(=O)O)cc4C(=O)O)c4cc5c(cc4[o+]c3cc21)N(CC)CCC5
SELFIES: [C][C][N][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][O+1][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=C][N][Branch1][Ring1][C][C][C][C][C][Ring1][=C]
InChI: InChI=1S/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1
Topological polar surface area: 90.1
XLogP: 3.7
The molecule is a member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b. It has a role as a Mycoplasma genitalium metabolite.
IUPAC name: 7,8-dimethyl-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,9,11-tetrone
SMILES: CC12C(O)=NC(O)=NC1C1N=C(O)N=C(O)C12C
SELFIES: [C][C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][C][Ring1][Branch2][C][N][=C][Branch1][C][O][N][=C][Branch1][C][O][C][Ring1][Branch2][Ring1][S][C]
InChI: InChI=1S/C10H12N4O4/c1-9-3(11-7(17)13-5(9)15)4-10(9,2)6(16)14-8(18)12-4/h3-4H,1-2H3,(H2,11,13,15,17)(H2,12,14,16,18)
Topological polar surface area: 116.0
XLogP: -1.8
The molecule is an alpha-amino-acid cation that is the conjugate acid of 3-amino-L-alanine. It is a conjugate acid of a 3-amino-L-alanine and a 3-amino-L-alanine zwitterion. It is a tautomer of a 3-ammonio-L-alanine.
IUPAC name: (2S)-2,3-bis(azaniumyl)propanoate
SMILES: N[C@@H](C[NH3+])C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1
Topological polar surface area: 95.4
XLogP: -3.7
The molecule is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.
IUPAC name: (2S,3S,4S)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]-4-(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILES: CO[C@@H]1C(=O)CC[C@H](C(=O)C(F)(F)F)[C@H]1/C(C)=C/CCC(C)C
SELFIES: [C][O][C@@H1][C][=Branch1][C][=O][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][=N][/C][Branch1][C][C][=C][/C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1
Topological polar surface area: 43.4
XLogP: 4.3
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin E3.
IUPAC name: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoate
SMILES: CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1
Topological polar surface area: 97.7
XLogP: 2.9
The molecule is a chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups. It is a member of monochlorobenzenes and a chlorophenylmethane. It derives from a hydride of a diphenylmethane.
IUPAC name: 1-chloro-4-[(4-chlorophenyl)methyl]benzene
SMILES: Clc1ccc(Cc2ccc(Cl)cc2)cc1
SELFIES: [Cl][C][=C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2
Topological polar surface area: 0.0
XLogP: 4.9
The molecule is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It derives from a zebularine.
IUPAC name: 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,6-dihydropyrimidin-2-one
SMILES: OC[C@H]1O[C@@H](N2C=CCN=C2O)[C@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][#Branch2][N][C][=C][C][N][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1
Topological polar surface area: 102.0
XLogP: -1.6
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosahexaenoate and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [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][O-1]
InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 40.1
XLogP: 6.8
The molecule is a dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, a human xenobiotic metabolite, an insect attractant, a plant metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a hexane.
IUPAC name: hexan-3-one
SMILES: CCCC(=O)CC
SELFIES: [C][C][C][C][=Branch1][C][=O][C][C]
InChI: InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
Topological polar surface area: 17.1
XLogP: 1.2
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-3-oxotetracosenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (15Z)-3-oxotetracosenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(Z)-3-oxotetracos-15-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b12-11-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 417.0
XLogP: 3.5
The molecule is an amino acid amide amide in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond; used as a local anaesthetic (amide caine). It has a role as a local anaesthetic. It is an amino acid amide and a member of monochlorobenzenes.
IUPAC name: 2-(butylamino)-N-(2-chloro-6-methylphenyl)acetamide
SMILES: CCCCNCC(O)=Nc1c(C)cccc1Cl
SELFIES: [C][C][C][C][N][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)
Topological polar surface area: 41.1
XLogP: 2.1
The molecule is a phenolate anion obtained by deprotonation of the hydroxy group located at the position ortho to the carbonyl group of isoliquiritigenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an isoliquiritigenin.
IUPAC name: 5-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenolate
SMILES: O=C(/C=C/c1ccc([O-])cc1)c1ccc(O)cc1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/p-1/b8-3+
Topological polar surface area: 80.6
XLogP: 3.3
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-sulfanylbutanoic acid. The major species at pH7.3. It is a conjugate base of a 4-sulfanylbutanoic acid.
IUPAC name: 4-sulfanylbutanoate
SMILES: O=C([O-])CCCS
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][S]
InChI: InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)/p-1
Topological polar surface area: 41.1
XLogP: 1.0
The molecule is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose.
IUPAC name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch1][C][O][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][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2