introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a chlorophenol that is phenol substituted by 5 chloro groups. It has a role as a human xenobiotic metabolite. It is an organochlorine pesticide, a member of pentachlorobenzenes, an aromatic fungicide and a chlorophenol. It derives from a pentachlorobenzene. It is a conjugate acid of a pentachlorophenolate.
IUPAC name: 2,3,4,5,6-pentachlorophenol
SMILES: Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
SELFIES: [O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Topological polar surface area: 20.2
XLogP: 5.1
The molecule is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate.
IUPAC name: 2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]acetic acid
SMILES: CC(C)=CCc1cc(C(O)C(=O)O)ccc1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch1][#Branch2][C][Branch1][C][O][C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][O]
InChI: InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)
Topological polar surface area: 77.8
XLogP: 2.4
The molecule is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. It derives from a coenzyme A and a N-methylanthranilic acid. It is a conjugate acid of a N-methylanthraniloyl-CoA(4-).
IUPAC name: S-[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]ethyl] 2-(methylamino)benzenecarbothioate
SMILES: CNc1ccccc1C(=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][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1
Topological polar surface area: 401.0
XLogP: -3.4
The molecule is a macrolide consisting of a 14-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica. It has a role as a metabolite, an actin polymerisation inhibitor and a toxin. It is a macrolide, a cyclic hemiketal, an oxabicycloalkane and a thiazolidinone.
IUPAC name: (4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(O)=N1)C2
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][=N][C][C][C@H1][Branch1][C][C][/C][=C][\C][C][Ring1][S][O][C@@][Branch1][C][O][Branch1][O][C@@H1][C][S][C][Branch1][C][O][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
Topological polar surface area: 110.0
XLogP: 2.9
The molecule is a benzylisoquinoline alkaloid that is (R)-norlaudanosoline in which the four phenolic hydrogens have been replaced by methyl groups. It is an aromatic ether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, a polyether and a secondary amino compound. It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-tetrahydropapaverine(1+).
IUPAC name: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILES: COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@H1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O][C]
InChI: InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m1/s1
Topological polar surface area: 49.0
XLogP: 3.2
The molecule is a ketoaldonate and a member of arabinonates. It derives from a D-arabinonate. It is a conjugate base of a 2-dehydro-3-deoxy-D-arabinonic acid.
IUPAC name: (4S)-4,5-dihydroxy-2-oxopentanoate
SMILES: O=C([O-])C(=O)C[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1
Topological polar surface area: 97.7
XLogP: -1.0
The molecule is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a member of phenols and a biaryl.
IUPAC name: (2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-9-[(2S,3R)-5,6,8-trihydroxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one
SMILES: C[C@@H]1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@@H](C)C6=O)c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C
SELFIES: [C][C@@H1][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][#Branch1][C][=C][Ring1][=N][Ring1][#Branch1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2][=O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][P][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][=Branch1][C]
InChI: InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3/t9-,10-,11-,12+/m1/s1
Topological polar surface area: 174.0
XLogP: 5.9
The molecule is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine(1+).
IUPAC name: [(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][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/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.7
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxooctadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-3-oxooctadecenoyl-CoA(4-).
IUPAC name: S-[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]ethyl] (Z)-3-oxooctadec-11-enethioate
SMILES: CCCCCC/C=C\CCCCCCCC(=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][C][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b10-9-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 406.0
XLogP: 0.6
The molecule is a phenyl acetate that is the diacetate ester derivative of syringyl alcohol. It is a dimethoxybenzene and a member of phenyl acetates. It derives from a syringyl alcohol.
IUPAC name: (4-acetyloxy-3,5-dimethoxyphenyl)methyl acetate
SMILES: COc1cc(COC(C)=O)cc(OC)c1OC(C)=O
SELFIES: [C][O][C][=C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C13H16O6/c1-8(14)18-7-10-5-11(16-3)13(19-9(2)15)12(6-10)17-4/h5-6H,7H2,1-4H3
Topological polar surface area: 71.1
XLogP: 1.3
The molecule is the hydrochloride salt of flavoxate. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It contains a flavoxate(1+).
IUPAC name: 2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
SMILES: Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl
SELFIES: [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][C][Ring2][Ring1][O][=O].[Cl]
InChI: InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H
Topological polar surface area: 55.8
The molecule is a bile acid anion that is the conjugate base of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid.
IUPAC name: (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Topological polar surface area: 97.7
XLogP: 3.8
The molecule is a racemate comprising equimolar amounts of R- and S-monastrol. It has a role as an antineoplastic agent, an EC 3.5.1.5 (urease) inhibitor, an antileishmanial agent and an antimitotic. It contains a (R)-monastrol and a (S)-monastrol.
IUPAC name: ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES: CCOC(=O)C1=C(C)N=C(S)NC1c1cccc(O)c1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][S][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)
Topological polar surface area: 103.0
XLogP: 1.6
The molecule is a leucine derivative obtained by fpormal condensation of the secondary amino group of 5-({2,3-dichloro-4-[1-methyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)-2-furoic acid and the carboxy group of N-amidino-L-leucylglycine It is a member of guanidines, a furoic acid, a pyrazolylpiperidine, a glycine derivative, a dichlorobenzene and a D-leucine derivative.
IUPAC name: 5-[[2,3-dichloro-4-[5-[1-[2-[[(2R)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]acetyl]piperidin-4-yl]-1-methylpyrazol-3-yl]phenoxy]methyl]furan-2-carboxylic acid
SMILES: CC(C)C[C@@H](NC(=N)N)C(O)=NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1
SELFIES: [C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][O][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][P][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][C][Branch1][C][Cl][=C][Ring1][P][Cl][=N][N][Ring2][Ring1][#Branch1][C][C][C][Ring2][Ring1][=C]
InChI: InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1
Topological polar surface area: 191.0
XLogP: 3.4
The molecule is a dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has a role as a chromophore, a dye and a plant metabolite.
IUPAC name: 1,2-dihydroxyanthracene-9,10-dione
SMILES: O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
Topological polar surface area: 74.6
XLogP: 3.2
The molecule is a trisaccharide consisting of two beta-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by two (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-D-galactose.
IUPAC name: (2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][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@@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(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/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: -6.9
The molecule is a gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. It is a gamma-amino acid and a 3-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid zwitterion.
IUPAC name: 4-amino-3-hydroxybutanoic acid
SMILES: NCC(O)CC(=O)O
SELFIES: [N][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)
Topological polar surface area: 83.6
XLogP: -4.1
The molecule is an alkane-alpha,omega-diammonium(2+) that is the dication of trimethylenediamine arising from protonation of both nitrogens. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a trimethylenediamine.
IUPAC name: 3-azaniumylpropylazanium
SMILES: [NH3+]CCC[NH3+]
SELFIES: [NH3+1][C][C][C][NH3+1]
InChI: InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2
Topological polar surface area: 55.3
XLogP: -1.4
The molecule is a member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively. It has a role as a disinfectant, an antiseptic drug, an antimicrobial agent, an environmental contaminant and a xenobiotic. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.
IUPAC name: 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
SMILES: OC(=Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1
SELFIES: [O][C][=Branch1][S][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
Topological polar surface area: 41.1
XLogP: 5.3
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 5 and 6. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
IUPAC name: 1,5,6-trihydroxyxanthen-9-one
SMILES: O=c1c2ccc(O)c(O)c2oc2cccc(O)c12
SELFIES: [O][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][P][Ring1][#Branch1]
InChI: InChI=1S/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H
Topological polar surface area: 87.0
XLogP: 2.4
The molecule is a fluorogenic cyanine dye in which N-(3-sulfopropyl)quinolinium is linked to a 1,3,3-trimethyldihydroindole via a propan-1-yl-3-ylidene chain to form a conjugated system. It has a role as a fluorescent dye. It is a quaternary ammonium salt, a cyanine dye and a zwitterion.
IUPAC name: 3-[4-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILES: CN1C(=CC=Cc2cc[n+](CCCS(=O)(=O)[O-])c3ccccc23)C(C)(C)c2ccccc21
SELFIES: [C][N][C][=Branch2][Ring1][#C][=C][C][=C][C][=C][C][=N+1][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C]
InChI: InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3
Topological polar surface area: 72.7
XLogP: 5.0
The molecule is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration. It derives from a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3R)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3S)-3-isopropenyl-6-oxoheptanoic acid.
IUPAC name: (3R)-6-oxo-3-prop-1-en-2-ylheptanoic acid
SMILES: C=C(C)[C@H](CCC(C)=O)CC(=O)O
SELFIES: [C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1
Topological polar surface area: 54.4
XLogP: 1.3
The molecule is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It is a 2,3-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 1,2-dilinoleoyl-sn-glycerol.
IUPAC name: [(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t37-/m1/s1
Topological polar surface area: 72.8
XLogP: 13.0
The molecule is a primary alcohol that is butan-1-ol substituted by a chloro group at position 4. It has a role as a metabolite. It is a primary alcohol and an organochlorine compound. It derives from a butan-1-ol.
IUPAC name: 4-chlorobutan-1-ol
SMILES: OCCCCCl
SELFIES: [O][C][C][C][C][Cl]
InChI: InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
Topological polar surface area: 20.2
XLogP: 0.8
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-11-enoate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36,40H2,1-2H3,(H,43,44)/b15-13-/t37-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.4
The molecule is a polypeptide composed of dipeptide Gly-Arg units joined via peptide linkages. It derives from a glycine and a L-arginine.
IUPAC name: (2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)CN=C(O)[C@H](CCCNC(=N)N)N=C(O)CN)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Ring1][#C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32N10O5/c17-7-11(27)25-9(3-1-5-22-15(18)19)13(29)24-8-12(28)26-10(14(30)31)4-2-6-23-16(20)21/h9-10H,1-8,17H2,(H,24,29)(H,25,27)(H,26,28)(H,30,31)(H4,18,19,22)(H4,20,21,23)/t9-,10-/m0/s1
Topological polar surface area: 279.0
XLogP: -7.0
The molecule is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-arylpiperazine, a N-carbamoylpiperazine, an aromatic ether, a member of phenylureas, a member of quinazolines and a tertiary amino compound.
IUPAC name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILES: COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
SELFIES: [C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C]
InChI: InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
Topological polar surface area: 89.0
XLogP: 4.1