introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a triterpenoid that consists of hop-21-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-21(22)-ene.
IUPAC name: (3aR,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene
SMILES: CC(C)=C1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)C[C@H](C)CC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h21,23-26H,10-19H2,1-9H3/t21-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1
Topological polar surface area: 0.0
XLogP: 11.0
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-15-methyl-2-(tetracosanoylamino)hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
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][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H95N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(50)47-43(41-55-56(52,53)54-40-39-48(4,5)6)46(51)44(49)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-44,46,49,51H,7-41H2,1-6H3,(H-,47,50,52,53)/t43-,44+,46-/m0/s1
Topological polar surface area: 128.0
XLogP: 15.1
The molecule is a nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. It is a nicotinamide dinucleotide and a secondary alpha-hydroxy ketone. It derives from a NADP zwitterion.
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-4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=C(O)c1c[n+]([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)ccc1[C@@H](O)C(=O)COP(=O)(O)O
SELFIES: [N][=C][Branch1][C][O][C][=C][N+1][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-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][Branch1][C][O][C@H1][Ring2][Ring2][C][O][=C][C][=C][Ring2][Ring2][=Branch2][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C24H32N7O20P3/c25-20-14-22(28-7-27-20)31(8-29-14)24-19(37)17(35)13(50-24)6-48-54(44,45)51-53(42,43)47-5-12-16(34)18(36)23(49-12)30-2-1-9(10(3-30)21(26)38)15(33)11(32)4-46-52(39,40)41/h1-3,7-8,12-13,15-19,23-24,33-37H,4-6H2,(H7-,25,26,27,28,38,39,40,41,42,43,44,45)/t12-,13-,15-,16-,17-,18-,19-,23-,24-/m1/s1
Topological polar surface area: 425.0
XLogP: -8.7
The molecule is a dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has a role as a platelet aggregation inhibitor and a metabolite. It is a tetrahydroxyflavone, a dimethoxyflavone, a 7-hydroxyflavonol, a member of 3'-methoxyflavones and a 3',5'-dimethoxyflavone. It derives from a myricetin. It is a conjugate acid of a syringetin(1-).
IUPAC name: 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3
Topological polar surface area: 126.0
XLogP: 1.8
The molecule is a glycosylrhamnose that is 4-deoxy-beta-L-threo-hex-4-enopyranuronose joined by a (1->2)-glycosidic link to alpha-L-rhamnopyranose. It is a hexuronic acid and a glycosylrhamnose. It is a conjugate acid of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-).
IUPAC name: (2S,3R,4S)-3,4-dihydroxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1
Topological polar surface area: 166.0
XLogP: -2.8
The molecule is the L-enantiomer of an O-octanoylcarnitine. It has a role as a human metabolite. It is an O-octanoylcarnitine and a saturated fatty acyl-L-carnitine. It is an enantiomer of an O-octanoyl-D-carnitine.
IUPAC name: (3R)-3-octanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1
Topological polar surface area: 66.4
XLogP: 3.4
The molecule is a compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has a role as a serotonergic antagonist, a first generation antipsychotic, a dopaminergic antagonist, an antidyskinesia agent and an antiemetic. It is a hydroxypiperidine, an organofluorine compound, an aromatic ketone, a tertiary alcohol and a member of monochlorobenzenes.
IUPAC name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
SELFIES: [O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
Topological polar surface area: 40.5
XLogP: 3.2
The molecule is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a 1,2-dicarboxyethyl group. It is a chemical modification which occurs in tissue proteins and formed by a Michael addition of cysteine to fumaric acid. It has a role as a Maillard reaction product and a human metabolite. It is a L-cysteine thioether and a tricarboxylic acid.
IUPAC name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanedioic acid
SMILES: N[C@@H](CSC(CC(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][P][C][S][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4?/m0/s1
Topological polar surface area: 163.0
XLogP: -3.6
The molecule is a pentacyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 1, 4bbeta, 6aalpha, 8beta and 10abeta positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with a beta-oxygen bridge between the 2 and the 4a positions.
IUPAC name: (1R,2R,5S,7R,10R,11R,14S,16S)-2,5,7,10,15,15-hexamethyl-7-(4-methylpent-3-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane
SMILES: CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C@H1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@][Ring1][Branch2][Branch1][Ring2][O][Ring1][Branch1][C@][Ring1][=N][Branch1][C][C][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1
Topological polar surface area: 9.2
XLogP: 9.9
The molecule is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is an enantiomer of a (-)-car-3-ene.
IUPAC name: (1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
SMILES: CC1=CC[C@@H]2[C@H](C1)C2(C)C
SELFIES: [C][C][=C][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1
Topological polar surface area: 0.0
XLogP: 2.8
The molecule is a carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position. It has a role as a biological pigment.
IUPAC name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring2][=C][/C][=C][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][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][Ring1][#Branch1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+
Topological polar surface area: 0.0
XLogP: 13.5
The molecule is a cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 2 and 14, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 2alpha,3beta stereoisomer). Isolated from from wood of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside and a monosaccharide derivative.
IUPAC name: 3-[(2R,3R,8R,9S,10R,13R,14S,17R)-2,14-dihydroxy-3-[(2S,3S,4S)-3-hydroxy-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,6,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: CO[C@H]1CCO[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC(=O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)C[C@H]2O)[C@H]1O
SELFIES: [C][O][C@H1][C][C][O][C@@H1][Branch2][Branch1][#Branch1][O][C@@H1][C][=C][C][C][C@@H1][C@H1][Branch2][Ring1][#C][C][C][=Branch1][C][=O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C@@][Ring2][Ring1][=Branch1][Branch1][C][C][C][C@H1][Ring2][Ring1][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C29H40O9/c1-27-13-20(30)22(38-26-25(33)21(35-3)7-9-36-26)11-16(27)4-5-18-19(27)12-23(31)28(2)17(6-8-29(18,28)34)15-10-24(32)37-14-15/h10-11,17-22,25-26,30,33-34H,4-9,12-14H2,1-3H3/t17-,18-,19+,20-,21+,22-,25+,26+,27+,28+,29+/m1/s1
Topological polar surface area: 132.0
XLogP: -0.1
The molecule is a phosphatidylcholine O-38:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-38:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid.
IUPAC name: [(2R)-2-[(Z)-icos-9-enoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h24-25,45H,6-23,26-44H2,1-5H3/b25-24-/t45-/m1/s1
Topological polar surface area: 94.1
XLogP: 16.2
The molecule is an iminium betaine that consists of 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen. It has a role as a fluorochrome. It is an iminium betaine and an aminochromene.
IUPAC name: 1-(5-carboxypentyl)-4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-sulfonate
SMILES: CCN(CC)c1ccc2c(c1)=[O+]C(=O)C(=CC=C1C=CN(CCCCCC(=O)O)C=C1S(=O)(=O)[O-])C=2
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=O+1][C][=Branch1][C][=O][C][=Branch2][Ring1][#C][=C][C][=C][C][=C][N][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Ring2][Ring1][N]
InChI: InChI=1S/C26H30N2O7S/c1-3-28(4-2)22-12-11-20-16-21(26(31)35-23(20)17-22)10-9-19-13-15-27(18-24(19)36(32,33)34)14-7-5-6-8-25(29)30/h9-13,15-18H,3-8,14H2,1-2H3,(H-,29,30,32,33,34)
Topological polar surface area: 136.0
XLogP: 3.3
The molecule is a secondary carboxamide, an ethyl ester, an isopropyl ester, a member of thiophenes and a member of pyrazoles.
IUPAC name: 2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILES: CCOC(=O)c1sc(N=C(O)/C=C/c2cnn(C)c2C)c(C(=O)OC(C)C)c1C
SELFIES: [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][/C][=C][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C20H25N3O5S/c1-7-27-20(26)17-12(4)16(19(25)28-11(2)3)18(29-17)22-15(24)9-8-14-10-21-23(6)13(14)5/h8-11H,7H2,1-6H3,(H,22,24)/b9-8+
Topological polar surface area: 128.0
XLogP: 4.0
The molecule is a heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C6 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has a role as a metabolite, an antimicrobial agent and an anti-HIV-1 agent. It is a member of indoles, a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol.
IUPAC name: (2R)-2-[[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
SMILES: CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)N=C(O)[C@@H]2N=C(O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)N=C(O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4cc(ccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(O)=N[C@@H](C(=O)O)c1ccc(O)cc1
SELFIES: [C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][=C][NH1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][Ring2][Ring2][=N][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Ring2][=Branch1][#Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1
Topological polar surface area: 346.0
XLogP: 9.8
The molecule is a benzoic acid carrying trifluoromethyl substituents at the 2- and 5-positions. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
IUPAC name: 2,5-bis(trifluoromethyl)benzoic acid
SMILES: O=C(O)c1cc(C(F)(F)F)ccc1C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)
Topological polar surface area: 37.3
XLogP: 3.2
The molecule is a methyl-branched fatty acid that is undecanoic acid substituted by a methyl group at position 10. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid.
IUPAC name: 10-methylundecanoic acid
SMILES: CC(C)CCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24O2/c1-11(2)9-7-5-3-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
Topological polar surface area: 37.3
XLogP: 4.9
The molecule is a member of the class of phenylureas obtained by formal condensation of the carboxy group of (3-{5-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl}phenyl)carbamic acid with the amino group of 2-phenoxyaniline. An inhibitor of tyrosine kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyrrolopyridine, an aromatic ether, a primary amino compound and a member of phenylureas.
IUPAC name: 1-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea
SMILES: NCc1ccc(-c2cnc3[nH]cc(-c4cccc(N=C(O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
SELFIES: [N][C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=C][N][=C][NH1][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S][C][=C][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)
Topological polar surface area: 105.0
XLogP: 5.5
The molecule is a hydroxybenzaldehyde carrying a hydroxy substituent at position 2. It has a role as a nematicide and a plant metabolite.
IUPAC name: 2-hydroxybenzaldehyde
SMILES: O=Cc1ccccc1O
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
Topological polar surface area: 37.3
XLogP: 1.8
The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one which is substituted by an amino group at position 3, by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biosynthetic precursor in the synthesis of mycofactocin. It is a member of phenols, a member of pyrrolidin-2-ones, an aminopyrrolidine and a primary amino compound. It is a conjugate base of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one(1+).
IUPAC name: 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one
SMILES: CC1(C)C(Cc2ccc(O)cc2)N=C(O)C1N
SELFIES: [C][C][Branch1][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][Ring1][#C][N]
InChI: InChI=1S/C13H18N2O2/c1-13(2)10(15-12(17)11(13)14)7-8-3-5-9(16)6-4-8/h3-6,10-11,16H,7,14H2,1-2H3,(H,15,17)
Topological polar surface area: 75.4
XLogP: 1.3
The molecule is a docosanoid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate.
IUPAC name: (4Z,7Z,11Z,13Z,15E,17S)-10,17-dihydroperoxydocosa-4,7,11,13,15-pentaenoic acid
SMILES: CCCCC[C@@H](/C=C/C=C\C=C/C(C/C=C\C/C=C\CCC(=O)O)OO)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][=C][/C][Branch1][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O][O][O]
InChI: InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h5-9,11-13,17-18,20-21,25-26H,2-4,10,14-16,19H2,1H3,(H,23,24)/b7-5-,9-8-,11-6-,17-12+,18-13-/t20-,21?/m0/s1
Topological polar surface area: 96.2
XLogP: 4.6
The molecule is a trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. It is a trimethoxyflavone, a dihydroxyflavone and a 3',5'-dimethoxyflavone. It derives from a tricetin. It is a conjugate acid of a 3',4',5'-O-trimethyltricetin(1-).
IUPAC name: 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C]
InChI: InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3
Topological polar surface area: 94.4
XLogP: 2.0
The molecule is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
IUPAC name: 8-(4-hydroxybutyl)-7-methylpteridine-2,4-dione
SMILES: Cc1cnc2c(O)nc(=O)nc-2n1CCCCO
SELFIES: [C][C][=C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Ring1][N][C][C][C][C][O]
InChI: InChI=1S/C11H14N4O3/c1-7-6-12-8-9(13-11(18)14-10(8)17)15(7)4-2-3-5-16/h6,16H,2-5H2,1H3,(H,14,17,18)
Topological polar surface area: 94.4
XLogP: -0.5