introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a disaccharide derivative that is the 2"-O-beta-D-glucosyl derivative of isovitexin. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin. It is a conjugate acid of an isovitexin 2''-O-beta-D-glucoside(1-).
IUPAC name: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][#Branch1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=C][Ring2][Ring2][=Branch2][Ring2][Ring1][=C]
InChI: InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1
Topological polar surface area: 256.0
XLogP: -1.4
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into the corresponding D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan.
IUPAC name: (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1OC(OC[C@H]2OC(O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][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@@H1][Ring2][Ring1][Ring2][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(21)10(24)13(27)17(32-4)30-3-6-9(23)12(26)15(16(29)31-6)34-18-14(28)11(25)8(22)5(2-20)33-18/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: -6.3
The molecule is an organic anion resulting from the deprotonation of the carboxy group of urea-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a urea-1-carboxylic acid.
IUPAC name: N-carbamoylcarbamate
SMILES: N=C([O-])NC(=O)O
SELFIES: [N][=C][Branch1][C][O-1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1
Topological polar surface area: 95.2
XLogP: 0.0
The molecule is an oligosaccharide sulfate consisting of 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose and 2-O-sulfo-alpha-L-idopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and a disaccharide derivative.
IUPAC name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@H]1O[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C12H21NO17S2/c14-1-2-4(15)5(16)3(13-31(21,22)23)12(27-2)29-7-6(17)8(30-32(24,25)26)11(20)28-9(7)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5-,6+,7+,8-,9-,11-,12-/m1/s1
Topological polar surface area: 313.0
XLogP: -5.6
The molecule is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin E1.
IUPAC name: (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
SMILES: CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1
Topological polar surface area: 101.0
XLogP: 3.0
The molecule is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
IUPAC name: [(E,3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate
SMILES: CC(=O)O[C@@H](CC/C=C/c1ccc(O)cc1)CCc1ccc(O)c(O)c1
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][Branch1][S][C][C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m0/s1
Topological polar surface area: 87.0
XLogP: 4.4
The molecule is the cis-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a cis-aconitate(3-).
IUPAC name: (Z)-prop-1-ene-1,2,3-tricarboxylic acid
SMILES: O=C(O)/C=C(/CC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][Branch1][#Branch1][/C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
Topological polar surface area: 112.0
XLogP: -1.0
The molecule is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a myo-inositol 1,3,4,5,6-pentakisphosphate.
IUPAC name: [(1R,2S,4R,5S)-3-hydroxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 382.0
XLogP: -10.0
The molecule is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a conjugate acid of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-).
IUPAC name: (2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1
Topological polar surface area: 247.0
XLogP: -3.7
The molecule is conjugate base of isonocardicin A zwitterion where both carboxy groups are deprotonated while the homoserine amino group is protonated. It is a conjugate base of an isonocardicin A zwitterion. It is a conjugate acid of an isonocardicin A(2-).
IUPAC name: (2S)-2-azaniumyl-4-[4-[(Z)-C-[[(3S)-1-[(R)-carboxylato-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoate
SMILES: N[C@@H](CCOc1ccc(/C(=N/O)C(O)=N[C@H]2CN([C@@H](C(=O)O)c3ccc([O-])cc3)C2=O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][#Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][/C][=Branch1][Ring1][=N][/O][C][Branch1][C][O][=N][C@H1][C][N][Branch2][Ring1][Ring2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/b26-18-/t16-,17-,19+/m0/s1
Topological polar surface area: 219.0
XLogP: 0.2
The molecule is a member of the class of coumestans that is 9,10-dihydro-6H-[1]benzofuro[3,2-c]chromene substituted by a methoxy group at position 3, a hydroxy group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 9 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of phenols, an aromatic ether and a member of coumestans.
IUPAC name: 7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),5(10),6,8,13,15,19-octaen-20-ol
SMILES: COc1ccc2c(c1)OCc1c-2oc2c3c(c(O)cc12)OC(C)(C)C=C3
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=C][Ring1][#Branch1][O][C][=C][C][=Branch1][O][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N]
InChI: InChI=1S/C21H18O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,22H,10H2,1-3H3
Topological polar surface area: 61.1
XLogP: 4.1
The molecule is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. It is a conjugate base of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)cc-3oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C@H1][O][C@@H1][Branch2][Branch1][#Branch1][O][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][=C][Ring2][Ring1][Ring1][O][C][=Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-38,40-41,43-48H,13-14H2/b8-2+/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
Topological polar surface area: 292.0
XLogP: -1.2
The molecule is an omega-hydroxy fatty acid ascaroside that derived from reaction of the omega-hydroxy group of (3R)-3,22-dihydroxybehenic acid [(3R)-3,22-dihydroxydocosanoic acid] with alpha-ascarylopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,22-dihydroxybehenic acid.
IUPAC name: (3R)-22-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydocosanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][#C][O][C][C][C][C][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][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C28H54O7/c1-23-25(30)22-26(31)28(35-23)34-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-24(29)21-27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)/t23-,24+,25+,26+,28+/m0/s1
Topological polar surface area: 116.0
XLogP: 7.3
The molecule is a hexadecenoic acid having a trans-double bond at the 2-position. It has a role as a metabolite. It is a hexadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of an (E)-hexadec-2-enoate.
IUPAC name: (E)-hexadec-2-enoic acid
SMILES: CCCCCCCCCCCCC/C=C/C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+
Topological polar surface area: 37.3
XLogP: 7.0
The molecule is a penicillin compound having a 6beta-(2R)-2-(methylideneamino)-2-phenylacetamido side-group. It is a penicillin and a penicillin allergen. It is a conjugate acid of a metampicillin(1-).
IUPAC name: (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: C=N[C@@H](C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
SELFIES: [C][=N][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1
Topological polar surface area: 124.0
XLogP: 3.0
The molecule is an N-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl] amino group. It is a synthetic analogue of the CD1d-presented agonist alpha-galactosylceramide. It has a role as an epitope. It is an amino cyclitol and a N-acyl-1-deoxy-4-hydroxysphinganine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](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][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][N][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-51,53-54,56-59H,3-41H2,1-2H3,(H,52,55)/t42-,43-,44+,45-,47-,48-,49+,50+/m0/s1
Topological polar surface area: 163.0
XLogP: 16.2
The molecule is an imidohydrazide resulting from the formal condensation of the hydrazide carbonyl group of N'-(p-chlorophenyl)-3,3-dimethyl-2-oxobutanehydrazide with the amino group of p-chloroaniline. A potent and selective antagonist of sphingosine-1-phosphate receptor 3 (S1PR3). It has a role as a sphingosine-1-phosphate receptor 3 antagonist. It is a member of monochlorobenzenes and an imidohydrazide.
IUPAC name: N-(4-chloroanilino)-N'-(4-chlorophenyl)-3,3-dimethyl-2-oxobutanimidamide
SMILES: CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][=N][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H19Cl2N3O/c1-18(2,3)16(24)17(21-14-8-4-12(19)5-9-14)23-22-15-10-6-13(20)7-11-15/h4-11,22H,1-3H3,(H,21,23)
Topological polar surface area: 53.5
XLogP: 6.3
The molecule is a diterpenoid, a carbotricyclic compound and a monocarboxylic acid. It is a conjugate acid of an isopimarate. It derives from a hydride of an isopimara-7,15-diene.
IUPAC name: (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILES: C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
SELFIES: [C][=C][C@@][Branch1][C][C][C][C][C@H1][C][=Branch2][Ring1][Branch2][=C][C][C@@H1][C@][Ring1][=Branch1][Branch1][C][C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
Topological polar surface area: 37.3
XLogP: 5.3
The molecule is a saturated acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of heptanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a heptanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-heptanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=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/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 400.0
XLogP: -3.5
The molecule is an ethanediol that is ethane-1,2-diol in which a hydrogen attached to a carbon is replaced by a 3,4-dimethoxyphenyl group. It is an aromatic ether, a primary alcohol, a secondary alcohol and an ethanediol.
IUPAC name: 1-(3,4-dimethoxyphenyl)ethane-1,2-diol
SMILES: COc1ccc(C(O)CO)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][Branch1][C][O][C][O][C][=C][Ring1][#Branch2][O][C]
InChI: InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3
Topological polar surface area: 58.9
XLogP: 0.0
The molecule is a 2'-deoxycytidine phosphate that is the 2'- deoxy derivative of cytidine 5'-diphosphate (CDP). It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It derives from a CDP. It is a conjugate acid of a dCDP(3-).
IUPAC name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][S][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][S][C][Branch1][C][O][=N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Topological polar surface area: 201.0
XLogP: -4.5
The molecule is a member of the class of coumarins carrying methoxy and 3-hydroxy-3-methylbutyl substituents at positions 7 and 8 respectively. It has a role as a plant metabolite. It is a member of coumarins, an aromatic ether and a tertiary alcohol.
IUPAC name: 8-(3-hydroxy-3-methylbutyl)-7-methoxychromen-2-one
SMILES: COc1ccc2ccc(=O)oc2c1CCC(C)(C)O
SELFIES: [C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C15H18O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-7,17H,8-9H2,1-3H3
Topological polar surface area: 55.8
XLogP: 2.4
The molecule is an organic sodium salt that is the tetrasodium salt of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid It has a role as a purinergic receptor P2X antagonist. It is an organic sodium salt and an organosulfonate salt. It contains a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate.
IUPAC name: tetrasodium;4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonate
SMILES: Cc1nc(N=Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)O)c(COP(=O)([O-])[O-])c(C=O)c1[O-].[Na+].[Na+].[Na+].[Na+]
SELFIES: [C][C][=N][C][Branch2][Ring1][=N][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][Ring1][C][=O][=C][Ring2][Ring1][=C][O-1].[Na+1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4
Topological polar surface area: 279.0