introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monohydroxypyridine and a member of methylpyridines. It derives from a cinchomeronic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylate and a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.
IUPAC name: 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
SMILES: Cc1ncc(C(=O)O)c(C(=O)O)c1O
SELFIES: [C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N][O]
InChI: InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)
Topological polar surface area: 108.0
XLogP: 0.5
The molecule is a nitrile that is phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively. It has a role as a metabolite. It is a methoxybenzoic acid, a nitrile and an aromatic ether. It derives from a phenylacetonitrile.
IUPAC name: 2-(cyanomethyl)-3-methoxybenzoic acid
SMILES: COc1cccc(C(=O)O)c1CC#N
SELFIES: [C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][C][#N]
InChI: InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)
Topological polar surface area: 70.3
XLogP: 1.1
The molecule is an 8,9-EET(1-) that is the conjugate base of (8S,9R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S,9R)-EET. It is an enantiomer of an (8R,9S)-EET(1-).
IUPAC name: (Z)-7-[(2S,3R)-3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoate
SMILES: CCCCC/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C@H1][O][C@H1][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m1/s1
Topological polar surface area: 52.7
XLogP: 6.1
The molecule is a (2R)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2R)-2-methyltetradecanoyl-CoA; major species at pH 7.3 It is a (2R)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2R)-2-methyltetradecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2R)-2-methyltetradecanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCC[C@@H](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@@H1][Branch1][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/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t24-,25-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.8
The molecule is an L-aspartic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-aspartic acid derivative. It is a conjugate acid of a N-(alpha-L-aspartyl)-2-naphthylamine(1-).
IUPAC name: (3S)-3-amino-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
SMILES: N[C@@H](CC(=O)O)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H14N2O3/c15-12(8-13(17)18)14(19)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H,16,19)(H,17,18)/t12-/m0/s1
Topological polar surface area: 92.4
XLogP: -1.3
The molecule is an doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-galactose 6-phosphate; major species at pH 7.3. It is a conjugate base of an aldehydo-D-galactose 6-phosphate.
IUPAC name: [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
SMILES: O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1
Topological polar surface area: 170.0
XLogP: -4.7
The molecule is a diarylmethane in which the two aryl groups are specified as 5-methylfuran-2-yl and pyrrol-3-yl. It has a role as a rat metabolite and a mouse metabolite. It is a member of pyrroles, a member of furans and a diarylmethane.
IUPAC name: 3-[(5-methylfuran-2-yl)methyl]-1H-pyrrole
SMILES: Cc1ccc(Cc2cc[nH]c2)o1
SELFIES: [C][C][=C][C][=C][Branch1][=Branch2][C][C][C][=C][NH1][C][=Ring1][Branch1][O][Ring1][O]
InChI: InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-5,7,11H,6H2,1H3
Topological polar surface area: 28.9
XLogP: 2.1
The molecule is a benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a benzoate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a methyl vanillate.
IUPAC name: methyl 4-acetyloxy-3-methoxybenzoate
SMILES: COC(=O)c1ccc(OC(C)=O)c(OC)c1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N]
InChI: InChI=1S/C11H12O5/c1-7(12)16-9-5-4-8(11(13)15-3)6-10(9)14-2/h4-6H,1-3H3
Topological polar surface area: 61.8
XLogP: 1.7
The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as palmitoyl, oleoyl and stearoyl respectively. It derives from an octadecanoic acid, an oleic acid and a hexadecanoic acid.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-/t52-/m1/s1
Topological polar surface area: 78.9
XLogP: 23.2
The molecule is a member of the class of lipoxins that is (7E,9E,11Z,13E,17Z)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 6, and 15R. It is a lipoxin, a hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoate.
IUPAC name: (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoic acid
SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C=C\C=C\C(O)C(O)CCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=C][\C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18?,19?/m1/s1
Topological polar surface area: 98.0
XLogP: 2.5
The molecule is a BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene and a phallacidin.
IUPAC name: 9-[4-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)phenoxy]-N-[2-[[(2R)-2-[(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxyacetyl]amino]ethyl]-8-oxononanamide
SMILES: CC(C)[C@@H]1N=C(O)[C@H](C[C@@](C)(O)CO)N=C(O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](N=C(O)[C@@H]([C@@H](O)C(O)=NCCN=C(O)CCCCCCC(=O)C[O+]=C3C=CC(=c4ccc5n4[B-](F)(F)n4c(ccc4-c4cccs4)C=5)C=C3)N=C1O)C(=O)N1C[C@@H](O)C[C@H]1C(O)=N[C@@H](C)C(O)=N2
SELFIES: [C][C][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][O][C][C@@][Branch1][C][C][Branch1][C][O][C][O][N][=C][Branch1][C][O][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][C][C@H1][Branch2][#Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch1][#Branch2][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][=Branch1][C][=O][C][O+1][=C][C][=C][C][=Branch2][Ring2][C][=C][C][=C][C][N][Ring1][Branch1][B-1][Branch1][C][F][Branch1][C][F][N][C][=Branch1][=N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][S][C][=C][Ring2][Ring1][=Branch2][N][=C][Ring2][=Branch1][#C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][Ring2][#Branch1][C]
InChI: InChI=1S/C67H81BF2N12O15S2/c1-36(2)55-62(92)79-56(57(87)64(94)72-26-25-71-54(86)16-8-6-5-7-12-41(84)33-97-43-21-17-38(18-22-43)50-23-19-39-28-40-20-24-51(53-15-11-27-98-53)82(40)68(69,70)81(39)50)63(93)76-49-34-99-65-45(44-13-9-10-14-46(44)77-65)30-47(59(89)75-48(60(90)78-55)31-67(4,96)35-83)74-58(88)37(3)73-61(91)52-29-42(85)32-80(52)66(49)95/h9-11,13-15,17-24,27-28,36-37,42,47-49,52,55-57,77,83,85,87,96H,5-8,12,16,25-26,29-35H2,1-4H3,(H,71,86)(H,72,94)(H,73,91)(H,74,88)(H,75,89)(H,76,93)(H,78,90)(H,79,92)/t37-,42-,47-,48-,49-,52-,55-,56+,57+,67+/m0/s1
Topological polar surface area: 438.0
The molecule is a polyprenylbenzoquinone that is 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones. It is a polyprenylbenzoquinone and a member of 1,4-benzoquinones.
IUPAC name: 2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-dione
SMILES: COC1=CC(=O)C=C(C/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)CCC=C(C)C)C1=O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch2][Branch1][=Branch2][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][Ring2][Ring2][#C][=O]
InChI: InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+
Topological polar surface area: 43.4
XLogP: 15.1
The molecule is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration). It is an intermediate in the metabolic pathway for linoleic acid. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(S)-HPODE(1-). It is an enantiomer of a 9(R)-HPODE.
IUPAC name: (9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid
SMILES: CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C@H1][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1
Topological polar surface area: 66.8
XLogP: 5.4
The molecule is dianion of ADP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-D-glycero-beta-D-manno-heptose.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1
Topological polar surface area: 338.0
XLogP: -7.0
The molecule is a sesquiterpenoid that is zerumbone substituted by a hydroxy group at position 5. Isolated from the rhizomes Zingiber zerumbet, it has been found to inhibit lipopolysaccharide-induced nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a cyclic ketone, a sesquiterpenoid and a secondary alcohol. It derives from a zerumbone. It derives from a hydride of a humulane.
IUPAC name: (2E,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
SMILES: C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/C(O)C1
SELFIES: [C][/C][=C][\C][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][Branch1][C][O][C][Ring1][S]
InChI: InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+
Topological polar surface area: 37.3
XLogP: 2.8
The molecule is a diterpene derived from pimarane by dehydrogenation across the C(8)-C(14) and C(15)-C(16) bonds It has a role as a metabolite. It derives from a hydride of an isopimarane.
IUPAC name: (4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene
SMILES: C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1
SELFIES: [C][=C][C@][Branch1][C][C][C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1
Topological polar surface area: 0.0
XLogP: 7.0
The molecule is an organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene. A proinsecticide (by epoxidation of the non-chlorinated double bond to give dieldrin), it was widely used as an insecticide before being banned in the 1970s as a persistent organic pollutant. It has a role as a persistent organic pollutant and a proinsecticide. It is an organochlorine insecticide and an organochlorine compound.
IUPAC name: (1S,2S,3S,6R,7R,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILES: ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl
SELFIES: [Cl][C][=C][Branch1][C][Cl][C@][Branch1][C][Cl][C@H1][C@H1][Branch1][#Branch2][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C@@][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl]
InChI: InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-
Topological polar surface area: 0.0
XLogP: 4.5
The molecule is an amino tetrasaccharide consisting of 2-acetamido-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl and beta-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is an amino tetrasaccharide and a member of acetamides.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)O[C@H](CO)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring1][S][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C26H45NO21/c1-6(32)27-11-16(37)12(33)7(2-28)43-24(11)46-21-14(35)9(4-30)45-26(18(21)39)48-22-15(36)10(5-31)44-25(19(22)40)47-20-13(34)8(3-29)42-23(41)17(20)38/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20+,21+,22+,23-,24+,25+,26-/m1/s1
Topological polar surface area: 357.0
XLogP: -7.4
The molecule is a hydrochloride obtained by combining N(gamma)-nitro-L-arginine methyl ester with one equivalent of hydrochloric acid. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(gamma)-nitro-L-arginine methyl ester(1+).
IUPAC name: methyl (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoate;hydrochloride
SMILES: COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-].Cl
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][N][C][=Branch1][C][=N][N][N+1][=Branch1][C][=O][O-1].[Cl]
InChI: InChI=1S/C7H15N5O4.ClH/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15;/h5H,2-4,8H2,1H3,(H3,9,10,11);1H/t5-;/m0./s1
Topological polar surface area: 149.0
The molecule is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a bis(azo) compound, a member of naphthols and a member of azobenzenes. It derives from a 2-naphthol.
IUPAC name: 1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]diazenyl]naphthalen-2-ol
SMILES: Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch2][Ring1][Ring2][N][=N][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3
Topological polar surface area: 69.7
XLogP: 7.1
The molecule is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylnaphthalen-2-ol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic disulfide and a member of naphthols.
IUPAC name: 1-[(2-hydroxynaphthalen-1-yl)disulfanyl]naphthalen-2-ol
SMILES: Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
SELFIES: [O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][S][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
InChI: InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
Topological polar surface area: 91.1
XLogP: 5.8
The molecule is a member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid. It has a role as a human xenobiotic metabolite. It derives from a glyoxylate. It is a conjugate base of a phenylglyoxylic acid.
IUPAC name: 2-oxo-2-phenylacetate
SMILES: O=C([O-])C(=O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1
Topological polar surface area: 57.2
XLogP: 2.4
The molecule is a pentacyclic triterpenoid that is bayogenin substituted at the O-3 position by a cellobiosyl residue. It has a role as a plant metabolite. It is a cellobioside, a disaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a monocarboxylic acid. It derives from a bayogenin.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-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@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[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][=Branch1][S][=C][C][C@@H1][C@@][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][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][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring2][C][C][C][C@][Ring2][Ring2][=Branch1][Ring2][Ring2][O][C][C@@H1][Ring2][Branch1][Ring1][C][Ring2][Branch1][Branch2]
InChI: InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
Topological polar surface area: 256.0
XLogP: 1.6