introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of its trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan(1+).
IUPAC name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
SELFIES: [C][C][C][=C][C][=Branch2][Ring2][Branch2][=N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][S][C][O][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C][C].[Cl]
InChI: InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1
Topological polar surface area: 113.0
The molecule is a cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on the same side of the 6-membered ring. It is a cyclic ether, a tertiary alcohol, a secondary alcohol, a 6-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid.
IUPAC name: (2Z,4E)-5-[(1R,3R,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
SMILES: CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2
SELFIES: [C][C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O][/C][=C][/C@][Branch1][C][O][C@@][Branch1][C][C][C][O][C@][Ring1][#Branch1][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch2]
InChI: InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13-,14-,15+/m1/s1
Topological polar surface area: 87.0
XLogP: 0.9
The molecule is a cysteine derivative that is the S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects. It has a role as a protein synthesis inhibitor, a metabolite and an EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor. It is a non-proteinogenic L-alpha-amino acid and a L-cysteine thioether.
IUPAC name: (2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid
SMILES: NCCSC[C@H](N)C(=O)O
SELFIES: [N][C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Topological polar surface area: 115.0
XLogP: -3.7
The molecule is a dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has a role as a human metabolite. It derives from a maleic acid. It is a conjugate acid of a citraconate(2-).
IUPAC name: (Z)-2-methylbut-2-enedioic acid
SMILES: C/C(=C/C(=O)O)C(=O)O
SELFIES: [C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
Topological polar surface area: 74.6
XLogP: -0.1
The molecule is the zwitterion of L-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3. It is a tautomer of a L-pipecolic acid.
IUPAC name: (2S)-piperidin-1-ium-2-carboxylate
SMILES: O=C(O)[C@@H]1CCCCN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
Topological polar surface area: 56.7
XLogP: -1.7
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a 4-methoxyphenyl group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans.
IUPAC name: 6,9-dimethoxy-7-(4-methoxyphenyl)dibenzofuran-2,3-diol
SMILES: COc1ccc(-c2cc(OC)c3c(oc4cc(O)c(O)cc43)c2OC)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][O][=C][Ring1][P][O][C][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C21H18O6/c1-24-12-6-4-11(5-7-12)13-9-18(25-2)19-14-8-15(22)16(23)10-17(14)27-21(19)20(13)26-3/h4-10,22-23H,1-3H3
Topological polar surface area: 81.3
XLogP: 4.5
The molecule is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4' and prenyl groups at positions 3 and 6. Isolated from Morus nigra, it exhibits antibacterial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent and a plant metabolite.
IUPAC name: 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
SMILES: CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][O][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C25H26O6/c1-13(2)5-8-16-20(28)12-21-22(23(16)29)24(30)18(9-6-14(3)4)25(31-21)17-10-7-15(26)11-19(17)27/h5-7,10-12,26-29H,8-9H2,1-4H3
Topological polar surface area: 107.0
XLogP: 5.5
The molecule is a polyprenyl glycosyl phosphate consisting of the trisaccharide alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).
IUPAC name: [(2R,3R,4S,5R,6R)-3,5-diacetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](C)[C@@H](N=C(C)O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1
Topological polar surface area: 366.0
XLogP: 12.6
The molecule is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-).
IUPAC name: [(2S,3S)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1
Topological polar surface area: 326.0
XLogP: 11.5
The molecule is an epoxide resulting from the epoxidation of the double bond of a conduritol. It is a cyclitol, an epoxide and a tetrol. It derives from a conduritol.
IUPAC name: 7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
SMILES: OC1C(O)C(O)C2OC2C1O
SELFIES: [O][C][C][Branch1][C][O][C][Branch1][C][O][C][O][C][Ring1][Ring1][C][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H
Topological polar surface area: 93.4
XLogP: -2.7
The molecule is a monoterpenoid indole alkaloid with formula C30H34N2O5. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterohexacyclic compound and a benzoate ester. It derives from a 3,4,5-trimethoxybenzoic acid.
IUPAC name: [(1S,9R,10S,12R,13E,16S,17R,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
SMILES: C/C=C1/CN2[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@H]3[C@H]5OC(=O)c1cc(OC)c(OC)c(OC)c1
SELFIES: [C][/C][=C][/C][N][C@H1][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C@H1][Ring1][#Branch2][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C@H1][Ring1][S][C@H1][Ring1][#C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N]
InChI: InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3/b16-6-/t18-,21-,22-,25+,27-,28+,30-/m0/s1
Topological polar surface area: 60.5
XLogP: 4.3
The molecule is a member of the cadinene family of sesquiterpenes having a 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene skeleton with 1S,4aR,8aS-stereochemistry. It is isolated from the essential oils of several plant species. It has a role as a plant metabolite. It is a cadinene and a polycyclic olefin.
IUPAC name: (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
SMILES: CC1=C[C@H]2[C@@H](CC1)C(C)=CC[C@H]2C(C)C
SELFIES: [C][C][=C][C@H1][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][C][C@H1][Ring1][=Branch2][C][Branch1][C][C][C]
InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m0/s1
Topological polar surface area: 0.0
XLogP: 4.1
The molecule is a member of the class of 1-benzothiophenes that is 3-chloro-1-benzothiophene-2-carboxamide in which the amide nitrogen is substituted by trans-4-(methylamino)cyclohexyl and 3-(pyridin-4-yl)benzyl groups. A smoothened (Smo) receptor agonist that antagonizes cyclopamine action at the Smo receptor. Activates the Hedgehog signaling pathway in a Patched independent manner. It has a role as a SMO receptor agonist. It is a member of 1-benzothiophenes, an organochlorine compound, a biaryl, a phenylpyridine, a tertiary carboxamide and a secondary amino compound.
IUPAC name: 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILES: CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
SELFIES: [C][N][C][C][C][C][Branch2][Ring2][#Branch2][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][C][C][Ring2][Ring1][S]
InChI: InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3
Topological polar surface area: 73.5
XLogP: 6.3
The molecule is an L-alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and 2-thienylacetic acid. It is a member of thiophenes, a L-alanine derivative and a secondary carboxamide.
IUPAC name: (2S)-N-butyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide
SMILES: CCCCN=C(O)[C@H](C)N=C(O)Cc1cccs1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C][C][=C][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C13H20N2O2S/c1-3-4-7-14-13(17)10(2)15-12(16)9-11-6-5-8-18-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1
Topological polar surface area: 86.4
XLogP: 1.8
The molecule is an alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.
IUPAC name: 3-sulfanylhexan-1-ol
SMILES: CCCC(S)CCO
SELFIES: [C][C][C][C][Branch1][C][S][C][C][O]
InChI: InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
Topological polar surface area: 21.2
XLogP: 1.5
The molecule is a CDP-3,6-dideoxy-D-mannose in which the anomeric centre of the sugar component has alpha-configuration. It derives from an alpha-tyvelopyranose. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-mannose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl] hydrogen phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)[C@@H](O)C[C@@H]1O
SELFIES: [C][C@H1][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1
Topological polar surface area: 260.0
XLogP: -5.5
The molecule is an acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol. It has a role as a metabolite. It is an acetate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol and an acetic acid.
IUPAC name: [(Z)-hex-3-enyl] acetate
SMILES: CC/C=C\CCOC(C)=O
SELFIES: [C][C][/C][=C][\C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
Topological polar surface area: 26.3
XLogP: 1.9
The molecule is a mononitrotoluene that is toluene carrying a nitro substituent at position 2. It has a role as an environmental contaminant and a carcinogenic agent.
IUPAC name: 1-methyl-2-nitrobenzene
SMILES: Cc1ccccc1[N+](=O)[O-]
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
Topological polar surface area: 45.8
XLogP: 2.3
The molecule is an alpha-amino-acid cation that is the conjugate acid of N(omega),N(omega)-dimethyl-L-arginine, arising from deprotonation of the carboxy group and protonation of the primary amino and imino groups; major species at pH 7.3. It is a conjugate acid of a N(omega),N(omega)-dimethyl-L-arginine.
IUPAC name: (2S)-5-[[amino(dimethylazaniumylidene)methyl]amino]-2-azaniumylpentanoate
SMILES: CN(C)C(=[NH2+])[N-]CCC[C@H]([NH3+])C(=O)O
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N-1][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H3,10,11,13,14)/p+1/t6-/m0/s1
Topological polar surface area: 109.0
XLogP: -3.2
The molecule is an organoammonium salt obtained by combining flunixin with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine for treatment of horses, cattle and pigs. It has a role as an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It contains a flunixin(1-).
IUPAC name: (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILES: CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
SELFIES: [C][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C14H11F3N2O2.C7H17NO5/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,1H3,(H,18,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
Topological polar surface area: 175.0
The molecule is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 17-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17S)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23+,24+/m1/s1
Topological polar surface area: 160.0
XLogP: 1.8
The molecule is the 8-amino-7-oxo derivative of nonanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 7-oxo monocarboxylic acid and an amino acid. It derives from a nonanoic acid. It is a conjugate acid of an 8-amino-7-oxononanoate. It is a tautomer of an 8-amino-7-oxononanoic acid zwitterion.
IUPAC name: 8-amino-7-oxononanoic acid
SMILES: CC(N)C(=O)CCCCCC(=O)O
SELFIES: [C][C][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)
Topological polar surface area: 80.4
XLogP: -2.2
The molecule is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate in which the muramoyl fragment has alpha-configuration at its anomeric centre It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-).
IUPAC name: (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][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][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1
Topological polar surface area: 422.0
XLogP: -7.1
The molecule is a 14-HDoHE in which the stereocentre at position 14 has R-configuration. It is a conjugate acid of a (14R)-HDoHE(1-). It is an enantiomer of a (14S)-HDoHE.
IUPAC name: (4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.1
The molecule is a 3-hydroxy steroid that is (22E)-19,24-dinorcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
IUPAC name: (8S,9S,13R,14S,17R)-13-methyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILES: CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C]
InChI: InChI=1S/C25H36O/c1-16(2)5-6-17(3)23-11-12-24-22-9-7-18-15-19(26)8-10-20(18)21(22)13-14-25(23,24)4/h5-6,8,10,15-17,21-24,26H,7,9,11-14H2,1-4H3/b6-5+/t17-,21-,22-,23-,24+,25-/m1/s1
Topological polar surface area: 20.2
XLogP: 7.8