introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a hexadecenoyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of an (E)-hexadec-2-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-hexadec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCC/C=C/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][C][C][C][C][C][C][/C][=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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.2
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with o-cyanoaniline. It is a fungicide used for the control of rice blast. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a nitrile, an organochlorine compound, an anilide fungicide and a member of 1,2-thiazoles.
IUPAC name: 3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboxamide
SMILES: N#Cc1ccccc1N=C(O)c1snc(Cl)c1Cl
SELFIES: [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][Cl]
InChI: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)
Topological polar surface area: 94.0
XLogP: 4.0
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxyoctadecanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCC[C@H](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@H1][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/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28+,32+,33+,34-,38+/m0/s1
Topological polar surface area: 421.0
XLogP: 1.1
The molecule is a UDP-amino sugar having 2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-).
IUPAC name: [(2R,3S,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: CC(O)=N[C@@H]1C(=O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][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]
InChI: InChI=1S/C17H25N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-12,14-16,21,24-25,27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,14-,15-,16-/m1/s1
Topological polar surface area: 297.0
XLogP: -6.2
The molecule is a 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 2-phosphonato-D-glycerate(3-).
IUPAC name: (2R)-3-hydroxy-2-phosphonooxypropanoic acid
SMILES: O=C(O)[C@@H](CO)OP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
Topological polar surface area: 124.0
XLogP: -2.6
The molecule is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor.
IUPAC name: 2-methyl-1,2-dipyridin-3-ylpropan-1-one
SMILES: CC(C)(C(=O)c1cccnc1)c1cccnc1
SELFIES: [C][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
Topological polar surface area: 42.8
XLogP: 2.0
The molecule is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6E)-octadecenoyl-CoA. It is a conjugate base of a (6Z)-octadecenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(Z)-octadec-6-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCC/C=C\CCCCC(=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][=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/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h14-15,26-28,32-34,38,49-50H,4-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b15-14-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.5
The molecule is the conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3. It is a conjugate base of a trans-beta-D-glucosyl-2-hydroxycinnamic acid.
IUPAC name: (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILES: O=C([O-])/C=C/c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/C][=C][C][=C][C][=C][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]
InChI: InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1
Topological polar surface area: 140.0
XLogP: 0.3
The molecule is an organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor and an EC 2.1.1.45 (thymidylate synthase) inhibitor. It contains a pemetrexed(2-).
IUPAC name: disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
SMILES: N=c1nc([O-])c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH]c2[nH]1.[Na+].[Na+]
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][C][Branch2][Ring2][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][=C][NH1][C][=Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][=C].[Na+1].[Na+1]
InChI: InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1
Topological polar surface area: 193.0
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid and an organic heterotricyclic compound.
IUPAC name: 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILES: CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
SELFIES: [C][C][C][=C][C][=C][C][C][=C][Branch1][#Branch1][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][Ring1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][C][Ring1][=C]
InChI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
Topological polar surface area: 62.3
XLogP: 2.8
The molecule is a member of the class of furans that is 2-furfural substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an arenecarbaldehyde, an organic phosphate and a member of furans. It is a conjugate acid of a 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-).
IUPAC name: (5-formylfuran-3-yl)methyl dihydrogen phosphate
SMILES: O=Cc1cc(COP(=O)(O)O)co1
SELFIES: [O][=C][C][=C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][O][Ring1][O]
InChI: InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)
Topological polar surface area: 97.0
XLogP: -1.2
The molecule is a glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a pentasaccharide derivative. It derives from a myo-inositol.
IUPAC name: (1R,2S,4S,5S)-6-[(2R,3R,4R,5S,6R)-3-amino-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
SMILES: N[C@H]1[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[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](O[C@@H]4O[C@@H]([C@H](O)CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][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][Branch1][#C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][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][Branch1][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Ring2][Branch1][P][O]
InChI: InChI=1S/C36H63NO30/c37-11-15(47)27(10(5-42)61-32(11)64-30-20(52)18(50)17(49)19(51)21(30)53)63-34-23(55)28(13(45)8(3-40)59-34)65-35-24(56)29(14(46)9(4-41)60-35)66-36-25(57)31(26(62-36)6(43)1-38)67-33-22(54)16(48)12(44)7(2-39)58-33/h6-36,38-57H,1-5,37H2/t6-,7-,8-,9-,10-,11-,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+/m1/s1
Topological polar surface area: 523.0
XLogP: -13.0
The molecule is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by hydroxy groups at positions 3 and 12, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha,12alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an 11-oxo steroid, a 7-oxo steroid, a steroid acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a monocarboxylic acid and a secondary alpha-hydroxy ketone.
IUPAC name: (6R)-6-[(3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)O
SELFIES: [C][=C][Branch2][Branch1][Ring2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@][Ring1][O][Ring1][Branch2][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][=O][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H42O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-21,26,30,33H,1,7-13H2,2-6H3,(H,34,35)/t15-,16?,17+,18-,19+,20+,21-,26+,28+,29-/m1/s1
Topological polar surface area: 112.0
XLogP: 5.0
The molecule is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has a role as a fungal metabolite. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound and a 3-oxo monocarboxylic acid. It is a conjugate acid of a 4'-O-demethylsordarin(1-).
IUPAC name: (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILES: CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]13C(=O)O
SELFIES: [C][C][Branch1][C][C][C][=C][C@H1][C][C@][Branch1][Ring1][C][=O][C@@H1][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][C@@][Ring1][=N][Branch2][Ring1][Branch1][C][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@][Ring2][Ring1][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H38O8/c1-12(2)18-7-15-8-24(10-27)17-6-5-13(3)16(17)9-25(15,26(18,24)23(31)32)11-33-22-21(30)20(29)19(28)14(4)34-22/h7,10,12-17,19-22,28-30H,5-6,8-9,11H2,1-4H3,(H,31,32)/t13-,14-,15+,16-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1
Topological polar surface area: 134.0
XLogP: 1.0
The molecule is a methyl glycoside that consists of methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose.
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [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]
InChI: InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11+,12+,13-/m1/s1
Topological polar surface area: 179.0
XLogP: -4.2
The molecule is a prostanoid that is prostaglandin E2 lacking two methylenes in the carboxyalkyl chain. It has a role as a metabolite. It is a prostanoid, a monocarboxylic acid, a cyclic ketone and a secondary alcohol.
IUPAC name: (Z)-5-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pent-3-enoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C18H28O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-15,17,19,21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,17+/m0/s1
Topological polar surface area: 94.8
XLogP: 2.2
The molecule is an X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an organoammonium salt. It contains a 5-carboxy-X-rhodamine and a triethylammonium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
IUPAC name: 4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzene-1,3-dicarboxylate;triethylazanium
SMILES: CCN(CC)CC.O=C(O)c1ccc(-c2c3cc4c5c(c3[o+]c3c6c7c(cc23)CCCN7CCC6)CCCN5CCC4)c(C(=O)[O-])c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C].[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][Ring1][=Branch1][=O+1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][C][C][N][Ring1][Branch2][C][C][C][Ring1][N][C][C][C][N][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][Branch1]
InChI: InChI=1S/C33H30N2O5.C6H15N/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31;1-4-7(5-2)6-3/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39);4-6H2,1-3H3
Topological polar surface area: 100.0
The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 2-fluoro-5-methylphenyl group, while the other is substituted by a p-(3-amino-1H-indazol-4-yl)phenyl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is an aromatic amine, a member of indazoles and a member of phenylureas.
IUPAC name: 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILES: Cc1ccc(F)c(N=C(O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
SELFIES: [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][P][N][=C][Branch1][C][O][N][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][NH1][N][=C][Branch1][C][N][C][Ring1][#Branch2][=Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][O]
InChI: InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
Topological polar surface area: 95.8
XLogP: 3.9
The molecule is an organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3. It is a conjugate base of a methyl sulfate.
IUPAC name: methyl sulfate
SMILES: COS(=O)(=O)[O-]
SELFIES: [C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1
Topological polar surface area: 74.8
XLogP: -0.9
The molecule is a trisaccharide that is beta-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)13(28)16(30-4)33-15-12(27)9(24)6(3-21)32-18(15)34-17-14(29)11(26)8(23)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups. It derives from a barbituric acid.
IUPAC name: 5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILES: CN1C(=O)N=C(O)C(C)(C2=CCCCC2)C1=O
SELFIES: [C][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=O]
InChI: InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
Topological polar surface area: 66.5
XLogP: 1.5
The molecule is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a mouse metabolite, a vasodilator agent and a human metabolite. It is a 17beta-hydroxyandrostan-3-one and a 3-oxo-5beta-steroid.
IUPAC name: (5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.7