introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of quinazolines, a member of piperazines, a member of furans and a primary amino compound. It has a role as an antineoplastic agent, an antihypertensive agent and an alpha-adrenergic antagonist.
IUPAC name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILES: COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH]c(=N)c2cc1OC
SELFIES: [C][O][C][=C][C][N][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][NH1][C][=Branch1][C][=N][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C]
InChI: InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
Topological polar surface area: 103.0
XLogP: 1.4
The molecule is a mannotetrose comprising beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp and a beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp.
IUPAC name: (3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]3[C@@H](O[C@@H]4C(O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[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][Branch1][#C][O][C@@H1][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23-,24+/m1/s1
Topological polar surface area: 348.0
XLogP: -7.4
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 7-phenylheptanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-phenylheptanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCc1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C37H65NO9/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-30(40)33(42)29(27-46-37-36(45)35(44)34(43)31(26-39)47-37)38-32(41)25-20-14-13-16-21-28-22-17-15-18-23-28/h15,17-18,22-23,29-31,33-37,39-40,42-45H,2-14,16,19-21,24-27H2,1H3,(H,38,41)/t29-,30+,31+,33-,34-,35-,36+,37-/m0/s1
Topological polar surface area: 169.0
XLogP: 7.2
The molecule is a pyrimidine ribonucleoside 5'-triphosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-triphosphate and an organobromine compound. It derives from an UTP.
IUPAC name: [[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: O=c1nc(O)c(Br)cn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][C][Br][=C][N][Ring1][Branch2][C@@H1][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C9H14BrN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
Topological polar surface area: 259.0
XLogP: -5.2
The molecule is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone. It has a role as a human metabolite. It is a member of orthoquinones, a 17-oxo steroid and a 3-oxo-Delta(1) steroid.
IUPAC name: (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
SMILES: C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)C(=O)C(=O)C=C4
SELFIES: [C][C@][C][C][C@@H1][C][=C][Branch1][#C][C][C][C@H1][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][C][Ring1][=N][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][S]
InChI: InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
Topological polar surface area: 51.2
XLogP: 1.9
The molecule is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxylauroyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxylauroyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxydodecanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCC[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@@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/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 421.0
XLogP: -2.2
The molecule is a hydrate that is the pentahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
IUPAC name: manganese(2+);sulfate;pentahydrate
SMILES: O.O.O.O.O.O=S(=O)([O-])[O-].[Mn+2]
SELFIES: [O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Mn+2]
InChI: InChI=1S/Mn.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2
Topological polar surface area: 93.6
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of cis-10-pentadecenoic acid with the hydroxy group of methanol. It has a role as an algal metabolite. It derives from a cis-10-pentadecenoic acid.
IUPAC name: methyl (Z)-pentadec-10-enoate
SMILES: CCCC/C=C\CCCCCCCCC(=O)OC
SELFIES: [C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h6-7H,3-5,8-15H2,1-2H3/b7-6-
Topological polar surface area: 26.3
XLogP: 6.0
The molecule is conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a leachianone G.
IUPAC name: (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate
SMILES: CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc([O-])cc1O)CC2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][C][C][Ring1][=C][=O]
InChI: InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/p-1/t18-/m0/s1
Topological polar surface area: 110.0
XLogP: 4.6
The molecule is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NAD. It is a NAD and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NAD(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-2H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: NC(=O)C1=CC=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
SELFIES: [N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch2][Branch1][S][C@@H1][O][C@H1][Branch2][Ring2][P][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][C][O][C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-3,7-8,10-11,13-16,20-21,29-32H,4-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 318.0
XLogP: -5.8
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a (3R,13R)-3,13-dihydroxymyristic acid and a bhas#24.
IUPAC name: (3R,13R)-3-hydroxy-13-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxytetradecanoic acid
SMILES: C[C@H](CCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C29H43NO8/c1-19(12-8-6-4-3-5-7-9-13-21(31)16-27(33)34)36-29-25(32)17-26(20(2)37-29)38-28(35)23-18-30-24-15-11-10-14-22(23)24/h10-11,14-15,18-21,25-26,29-32H,3-9,12-13,16-17H2,1-2H3,(H,33,34)/t19-,20+,21-,25-,26-,29-/m1/s1
Topological polar surface area: 138.0
XLogP: 5.2
The molecule is an optically active form of prolinate having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-proline. It is an enantiomer of a L-prolinate.
IUPAC name: (2R)-pyrrolidine-2-carboxylate
SMILES: O=C([O-])[C@H]1CCCN1
SELFIES: [O][=C][Branch1][C][O-1][C@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1
Topological polar surface area: 52.2
XLogP: -1.9
The molecule is an oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a 2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl group at position 4s. Its maleic acid salt is used as an antimalarial drug in combination with piperaquine. It has a role as an antimalarial and an antiplasmodial drug. It is a member of adamantanes, a secondary carboxamide, a primary amino compound, a trioxolane and an oxaspiro compound. It is a conjugate base of an arterolane(1+).
SMILES: CC(C)(N)CN=C(O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
SELFIES: [C][C][Branch1][C][C][Branch1][C][N][C][N][=C][Branch1][C][O][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][O][C][Branch1][Ring2][O][Ring1][#Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][#Branch1]
InChI: InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)
Topological polar surface area: 82.8
XLogP: 2.4
The molecule is a a disaccharide derivative consisting of eriodictyol beta-D-glucoside having a beta-D-glucosyl residue attached at the 2-position. Isolated from the aerial parts of Globularia alypum, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of 3'-hydroxyflavanones, a flavanone glycoside and a disaccharide derivative. It derives from an eriodictyol.
IUPAC name: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
SELFIES: [O][=C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch2][Ring2][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][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=C][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C27H32O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-5,15,17-18,20-32,34-38H,6-8H2/t15-,17+,18+,20+,21+,22-,23-,24+,25+,26-,27+/m0/s1
Topological polar surface area: 266.0
XLogP: -1.4
The molecule is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a gamma-lactone, a member of catechols and an isobenzofuranone.
IUPAC name: (3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-2-benzofuran-1-one
SMILES: O=C1O/C(=C\c2ccc(O)c(O)c2)c2cccc(O)c21
SELFIES: [O][=C][O][/C][=Branch1][S][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H/b13-7-
Topological polar surface area: 87.0
XLogP: 3.0
The molecule is a zwitterion resulting from the transfer of a proton from the phosphate to the amino group of D-alanyl-AMP; major species at pH 7.3. It is an enantiomer of a L-alanyl-AMP zwitterion. It is a tautomer of a D-alanyl-AMP.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-azaniumylpropanoyl] phosphate
SMILES: C[C@@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][Branch1][C][N][C][=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]
InChI: InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1
Topological polar surface area: 223.0
XLogP: -3.5
The molecule is the anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a fenoprofen(1-).
IUPAC name: calcium;2-(3-phenoxyphenyl)propanoate
SMILES: CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.[Ca+2]
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N].[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N].[Ca+2]
InChI: InChI=1S/2C15H14O3.Ca/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;/h2*2-11H,1H3,(H,16,17);/q;;+2/p-2
Topological polar surface area: 98.7
The molecule is a phenylethylamine that is ethylamine substituted by a phenyl group at position 1. It has a role as a human metabolite.
IUPAC name: 1-phenylethanamine
SMILES: CC(N)c1ccccc1
SELFIES: [C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
Topological polar surface area: 26.0
XLogP: 1.2
The molecule is a derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group. It derives from a scyllo-inositol. It is a conjugate base of a 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+).
IUPAC name: 2-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine
SMILES: N=C(N)NC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [N][=C][Branch1][C][N][N][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]
InChI: InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1?,2-,3+,4+,5-,6?
Topological polar surface area: 166.0
XLogP: -4.6
The molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of monochlorobenzenes, a conazole antifungal drug and an imidazole antifungal drug.
IUPAC name: 1-[(2-chlorophenyl)-diphenylmethyl]imidazole
SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
SELFIES: [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
Topological polar surface area: 17.8
XLogP: 5.0
The molecule is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol and an alkyl alcohol.
IUPAC name: butan-1-ol
SMILES: CCCCO
SELFIES: [C][C][C][C][O]
InChI: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
Topological polar surface area: 20.2
XLogP: 0.9
The molecule is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene.
IUPAC name: 2,6-dimethoxyphenol
SMILES: COc1cccc(OC)c1O
SELFIES: [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
Topological polar surface area: 38.7
XLogP: 1.1
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-hexadecenoyloxy]octadecanoate.
IUPAC name: 12-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H64O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h11-12,32H,3-10,13-31H2,1-2H3,(H,35,36)/b12-11-
Topological polar surface area: 63.6
XLogP: 13.3
The molecule is a glycosylglucose consisting of an alpha-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is an L-lysine derivative that is L-lysine bearing a (2R)-4-amino-2-hydroxybutyl substituent at position N(6). It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a hypusinate.
IUPAC name: (2S)-2-amino-6-[[(2R)-4-amino-2-hydroxybutyl]amino]hexanoic acid
SMILES: NCC[C@@H](O)CNCCCC[C@H](N)C(=O)O
SELFIES: [N][C][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1
Topological polar surface area: 122.0
XLogP: -3.9
The molecule is an organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; 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 an O-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl phosphate
SMILES: NCCOP(=O)([O-])O
SELFIES: [N][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1
Topological polar surface area: 100.0
XLogP: -4.9
The molecule is the organic sodium salt of glymidine. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It contains a glymidine(1-).
IUPAC name: sodium;benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide
SMILES: COCCOc1cnc([N-]S(=O)(=O)c2ccccc2)nc1.[Na+]
SELFIES: [C][O][C][C][O][C][=C][N][=C][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S].[Na+1]
InChI: InChI=1S/C13H14N3O4S.Na/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3;/q-1;+1
Topological polar surface area: 87.8