introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group. It is a member of tetralins and a monocarboxylic acid.
IUPAC name: 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILES: O=C(O)c1ccc2c(c1)CCCC2
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)
Topological polar surface area: 37.3
XLogP: 2.8
The molecule is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. It is a conjugate base of an alpha-linolenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/C39H64N7O17P3S/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/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.1
The molecule is a very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a plant metabolite, a marine metabolite and an algal metabolite.
IUPAC name: heptacosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCO
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][C][O]
InChI: InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3
Topological polar surface area: 20.2
XLogP: 13.3
The molecule is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is isolated from the stems of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, a monocarboxylic acid and a cinnamate ester. It derives from a trans-4-coumaric acid and a D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid.
IUPAC name: (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid
SMILES: CC1(C)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)C3=CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][=C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][S][Branch1][C][C][C][Ring2][Ring1][Branch1][=C][C][C@@H1][Ring2][Ring2][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C39H52O5/c1-34(2)29-14-13-28-27(37(29,5)18-17-31(34)44-32(41)15-10-25-8-11-26(40)12-9-25)16-19-39(7)30-24-36(4,33(42)43)21-20-35(30,3)22-23-38(28,39)6/h8-13,15-16,29-31,40H,14,17-24H2,1-7H3,(H,42,43)/b15-10+/t29-,30+,31-,35+,36+,37+,38+,39-/m0/s1
Topological polar surface area: 83.8
XLogP: 9.2
The molecule is the S-(3-oxoadipyl) derivative of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxoadipic acid. It is a conjugate acid of a 3-oxoadipyl-CoA(5-).
IUPAC name: 6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4,6-dioxohexanoic acid
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 443.0
XLogP: -6.4
The molecule is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by methyl groups at positions 1 and 2 and a 3,5-dichlorophenylcarbamoyl group at position 2. It is an anilide, a dichlorobenzene, a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
IUPAC name: 2-[(3,5-dichlorophenyl)carbamoyl]-1,2-dimethylcyclopropane-1-carboxylic acid
SMILES: CC1(C(=O)O)CC1(C)C(O)=Nc1cc(Cl)cc(Cl)c1
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][C][O][=N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C13H13Cl2NO3/c1-12(6-13(12,2)11(18)19)10(17)16-9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)
Topological polar surface area: 66.4
XLogP: 2.7
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid ring of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in Fig. S21 peak 2 of PMID:29967287. It is a conjugate base of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].
IUPAC name: 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,5-dihydroxy-4-oxidophenyl)-7-hydroxy-4-oxochromen-5-olate
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc([O-])cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc([O-])cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][N][O][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O][C@H1][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C36H36O19/c1-13-25(43)30(48)34(55-35-31(49)29(47)27(45)22(53-35)12-50-23(42)7-4-14-2-5-16(37)6-3-14)36(51-13)54-33-28(46)24-18(39)10-17(38)11-21(24)52-32(33)15-8-19(40)26(44)20(41)9-15/h2-11,13,22,25,27,29-31,34-41,43-45,47-49H,12H2,1H3/p-2/b7-4+/t13-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1
Topological polar surface area: 318.0
XLogP: 1.4
The molecule is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is an oxo monocarboxylic acid, an azide and a secondary carboxamide.
IUPAC name: 5-(3-azidopropylamino)-5-oxopentanoic acid
SMILES: [N-]=[N+]=NCCCN=C(O)CCCC(=O)O
SELFIES: [N-1][=N+1][=N][C][C][C][N][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14N4O3/c9-12-11-6-2-5-10-7(13)3-1-4-8(14)15/h1-6H2,(H,10,13)(H,14,15)
Topological polar surface area: 80.8
XLogP: 0.6
The molecule is a member of the class of octahydronahthalenes that is (-)-eremophilene in which the carbon bearing the methyl group at position 4 (i.e. the methyl group furthest from the isopropenyl group) has R configuration instead of S. It is a carbobicyclic compound, a sesquiterpene and a member of octahydronaphthalenes.
IUPAC name: (3R,4aR,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILES: C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@@]2(C)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][=C][C][C][C@@H1][Branch1][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N]
InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15-/m1/s1
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is an organic cation obtained by protonation of the amino group of 1-hexadecyl-2-amino-2-deoxy-sn-glycerol; major species at pH 7.3. It is an organic cation and a primary ammonium ion.
IUPAC name: [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]azanium
SMILES: CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C19H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(20)17-21/h19,21H,2-18,20H2,1H3/p+1/t19-/m0/s1
Topological polar surface area: 57.1
XLogP: 6.3
The molecule is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.
IUPAC name: (2S,6R)-2-azaniumyl-6-[[(4R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-4-carboxylatobutanoyl]amino]heptanedioate
SMILES: C[C@H](N)C(O)=N[C@H](CCC([O-])=N[C@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][N][C][C][C][Branch1][C][O-1][=N][C@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8-,9+,10+/m0/s1
Topological polar surface area: 234.0
XLogP: -5.0
The molecule is an organic cation obtained by protonation of four of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a caldopentamine(5+). It is a conjugate acid of a caldopentamine.
IUPAC name: 3-aminopropyl-[3-[3-(3-azaniumylpropylazaniumyl)propylazaniumyl]propyl]azanium
SMILES: [NH3+]CCC[NH2+]CCCNCCC[NH2+]CCC[NH3+]
SELFIES: [NH3+1][C][C][C][NH2+1][C][C][C][N][C][C][C][NH2+1][C][C][C][NH3+1]
InChI: InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4
Topological polar surface area: 104.0
XLogP: -1.5
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 5-hydroxyoctadecanoic acid and an oleic acid. It is a conjugate acid of a 5-[(9Z)-octadecenoyloxy]octadecanoate.
IUPAC name: 5-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/b17-16-
Topological polar surface area: 63.6
XLogP: 14.5
The molecule is a trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has a role as an antigen.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2-[(2R,3R,4S,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-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]3[C@H](O)[C@@H]([C@@H](O)CO)O[C@H](O)[C@H]3O)O[C@H]([C@@H](O)CO)[C@@H](O)[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][Branch2][Ring1][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][O][C@H1][Branch1][C][O][C@H1][Ring1][N][O][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C22H39NO18/c1-5(27)23-9-11(31)10(30)8(4-26)37-21(9)41-19-13(33)12(32)16(6(28)2-24)39-22(19)40-18-14(34)17(7(29)3-25)38-20(36)15(18)35/h6-22,24-26,28-36H,2-4H2,1H3,(H,23,27)/t6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17+,18-,19-,20-,21+,22+/m0/s1
Topological polar surface area: 318.0
XLogP: -7.0
The molecule is a cholestanoid and a 3beta-sterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.
IUPAC name: (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][C][C][Ring1][S]
InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1
Topological polar surface area: 20.2
XLogP: 7.5
The molecule is a pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has a role as a herbicide, a carotenoid biosynthesis inhibitor, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and an agrochemical. It is a pyrazole pesticide, an aromatic ketone, a sulfone and a member of (trifluoromethyl)benzenes.
IUPAC name: 2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILES: Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
SELFIES: [C][C][NH1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O]
InChI: InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,18H,1-3H3
Topological polar surface area: 91.9
XLogP: 2.0
The molecule is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-3-(5-benzyloxyindol-3-yl)lactate.
IUPAC name: (2R)-2-hydroxy-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
SMILES: O=C(O)[C@H](O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring1][=C]
InChI: InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/t17-/m1/s1
Topological polar surface area: 82.6
XLogP: 3.2
The molecule is a methyl ester that is methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenolic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group. It is an aromatic ether, a member of ethanolamines, a methyl ester, a secondary alcohol and a secondary amino compound. It derives from a 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid.
IUPAC name: methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
SMILES: COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C]
InChI: InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
Topological polar surface area: 67.8
XLogP: 1.9
The molecule is a substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid, a substituted aniline, an amino acid and a secondary amino compound.
IUPAC name: 2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
SMILES: C=C(C)CNc1ccc(C(C)C(=O)O)cc1
SELFIES: [C][=C][Branch1][C][C][C][N][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)
Topological polar surface area: 49.3
XLogP: 3.2
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-acetyl-ADP-D-ribose.
IUPAC name: [[(2R,3R,4R)-4-acetyloxy-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: CC(=O)O[C@H]1C(O)O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][Branch1][C][O][O][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][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][Ring2][Ring2][C][O]
InChI: InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1
Topological polar surface area: 303.0
XLogP: -5.7
The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a undec-7-en-1-yl group at position 6. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.
IUPAC name: 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate
SMILES: CCC/C=C/CCCCCCc1cc(O)cc(O)c1C(=O)OC(CCC)CCCCCCCc1cc(O)cc(O)c1
SELFIES: [C][C][C][/C][=C][/C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring2][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C35H52O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h6-7,22-26,32,36-39H,3-5,8-21H2,1-2H3/b7-6+
Topological polar surface area: 107.0
XLogP: 11.8
The molecule is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a desmethylxanthohumol.
IUPAC name: 3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-enyl)phenolate
SMILES: CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc([O-])cc2)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/p-1/b10-6+
Topological polar surface area: 101.0
XLogP: 5.4
The molecule is a member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer. It has a role as an antineoplastic agent, an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an apoptosis inducer. It is a N-acylpiperazine, a member of cyclopropanes, a member of monofluorobenzenes and a member of phthalazines.
IUPAC name: 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILES: O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
SELFIES: [O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O]
InChI: InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
Topological polar surface area: 82.1
XLogP: 1.9
The molecule is an organic sodium salt that is the disodium salt of betamethasone phosphate. It is an organic sodium salt and a tertiary alpha-hydroxy ketone. It contains a betamethasone phosphate(2-).
IUPAC name: disodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]
SELFIES: [C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1
Topological polar surface area: 147.0