introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a bromo group at position 3, four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, a bacterial metabolite and a marine metabolite. It is an organochlorine compound, a member of phenols, a member of pyrroles, an organobromine compound and an aromatic ketone.
IUPAC name: [3-[4-bromo-2,3-dichloro-5-(2-hydroxybenzoyl)pyrrol-1-yl]-4,5-dichloro-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methanone
SMILES: O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)c(Br)c1C(=O)c1ccccc1O
SELFIES: [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][NH1][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C22H11BrCl4N2O4/c23-13-14(24)22(27)29(17(13)20(33)10-6-2-4-8-12(10)31)18-15(25)21(26)28-16(18)19(32)9-5-1-3-7-11(9)30/h1-8,28,30-31H
Topological polar surface area: 95.3
XLogP: 8.7
The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-).
IUPAC name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O
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][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b14-12-,20-18-/t40-,41-,45-,46-,47-/m1/s1
Topological polar surface area: 263.0
XLogP: 10.2
The molecule is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (S)-configuration. It has a role as a fungicide. It is an enantiomer of a (R)-fluoxapiprolin.
IUPAC name: [2-[(5S)-3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
SMILES: CS(=O)(=O)Oc1cccc(Cl)c1[C@@H]1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@@H1][C][C][Branch2][Ring2][S][C][=C][S][C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][Branch1][C][F][F][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2][=N][O][Ring2][Ring1][=C]
InChI: InChI=1S/C25H24ClF4N5O5S2/c1-42(37,38)40-19-4-2-3-14(26)22(19)20-10-15(33-39-20)17-12-41-25(31-17)13-5-7-34(8-6-13)21(36)11-35-18(24(29)30)9-16(32-35)23(27)28/h2-4,9,12-13,20,23-24H,5-8,10-11H2,1H3/t20-/m0/s1
Topological polar surface area: 153.0
XLogP: 4.4
The molecule is a hydrochloride that is the monohydrochloride salt of methapyrilene. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent. It derives from a methapyrilene.
IUPAC name: N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;hydrochloride
SMILES: CN(C)CCN(Cc1cccs1)c1ccccn1.Cl
SELFIES: [C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H
Topological polar surface area: 47.6
The molecule is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is an ether, a member of imidazoles, a N-arylpiperazine, a dioxolane, a dichlorobenzene and a N-acylpiperazine.
IUPAC name: 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
SELFIES: [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
Topological polar surface area: 69.1
XLogP: 4.3
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-methionine. It has a role as a mouse metabolite and a rat metabolite.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H20N2O4S/c1-21-7-6-12(14(19)20)16-13(18)11(15)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1
Topological polar surface area: 138.0
XLogP: -1.9
The molecule is a member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has a role as a sympathomimetic agent, an anti-asthmatic drug, a bronchodilator agent, a vasoconstrictor agent, a central nervous system drug, a nasal decongestant, a xenobiotic and a plant metabolite. It is a secondary alcohol, a secondary amino compound and a member of phenylethanolamines. It is a conjugate base of a pseudoephedrine(1+).
IUPAC name: (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
SMILES: CN[C@@H](C)[C@@H](O)c1ccccc1
SELFIES: [C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1
Topological polar surface area: 32.299
XLogP: 0.9
The molecule is a monovalent inorganic anion obtained by deprotonation of one of the six OH groups in orthoperiodic acid acid. It is an orthoperiodate ion and a monovalent inorganic anion. It is a conjugate base of an orthoperiodic acid. It is a conjugate acid of an orthoperiodate(2-).
IUPAC name: tetrahydroxy-oxido-oxo-lambda7-iodane
SMILES: [O-][I+]([O-])(O)(O)(O)O
SELFIES: [O-1][I+1][Branch1][C][O-1][Branch1][C][O][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-1
Topological polar surface area: 121.0
XLogP: -2.1
The molecule is a polyazaalkane that is the 1,4,11-triaza derivative of undecane. It has a role as an Escherichia coli metabolite. It is a polyazaalkane and a triamine. It is a conjugate base of an aminopropylcadaverine(3+).
IUPAC name: N'-(3-aminopropyl)pentane-1,5-diamine
SMILES: NCCCCCNCCCN
SELFIES: [N][C][C][C][C][C][N][C][C][C][N]
InChI: InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2
Topological polar surface area: 64.099
XLogP: -0.7
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#14, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#14.
IUPAC name: 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][=C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/p-1/t10-,11+,12+,14+/m0/s1
Topological polar surface area: 99.0
XLogP: 1.7
The molecule is a glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group. It is a glycoside, a monocarboxylic acid and a trisaccharide derivative.
IUPAC name: 6-[(3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILES: CC(O)=N[C@H]1C(OCCCCCC(=O)O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][N][O][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C26H45NO18/c1-10(31)27-15-18(36)22(13(9-30)43-24(15)40-6-4-2-3-5-14(32)33)44-26-21(39)23(17(35)12(8-29)42-26)45-25-20(38)19(37)16(34)11(7-28)41-25/h11-13,15-26,28-30,34-39H,2-9H2,1H3,(H,27,31)(H,32,33)/t11-,12-,13-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24?,25-,26-/m1/s1
Topological polar surface area: 304.0
XLogP: -5.2
The molecule is a dicarboxylic acid that is malonic acid substituted with a heptyl group at position C-2. It has a role as a metabolite. It derives from a malonic acid.
IUPAC name: 2-heptylpropanedioic acid
SMILES: CCCCCCCC(C(=O)O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14)
Topological polar surface area: 74.6
XLogP: 2.6
The molecule is a trimethoxyflavone that is the 7,3',4'-trimethyl ether derivative of quercetin. It has been isolated from Euodia confusa. It has a role as a metabolite and a plant metabolite. It is a dihydroxyflavone, a member of flavonols, a trimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin.
IUPAC name: 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3
Topological polar surface area: 94.4
XLogP: 2.5
The molecule is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidotrioxidosulfur(.).
SMILES: [O]S(=O)(=O)[O-]
SELFIES: [OH0][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/HO4S/c1-5(2,3)4/h(H,1,2,3)/p-1
Topological polar surface area: 66.6
XLogP: -1.5
The molecule is an organic cation obtained by protonation of the secondary amino group of (R)-tetrindole. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrindole. It is an enantiomer of a (S)-tetrindole(1+).
IUPAC name: (5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILES: c1cc2c(cc1C1CCCCC1)c1c3n2CC[NH2+][C@@H]3CCC1
SELFIES: [C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][N][Ring1][=N][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#Branch2]
InChI: InChI=1S/C20H26N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2/p+1/t18-/m1/s1
Topological polar surface area: 21.5
XLogP: 4.4
The molecule is a HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 鈩? It is a HEPES and an organosulfonic acid. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate.
IUPAC name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILES: O=S(=O)(O)CCN1CCN(CCO)CC1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
Topological polar surface area: 89.5
XLogP: -4.0
The molecule is a dipeptide formed from L-phenylalanine and glycine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a glycine.
IUPAC name: 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetic acid
SMILES: N[C@@H](Cc1ccccc1)C(O)=NCC(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
Topological polar surface area: 92.4
XLogP: -2.5
The molecule is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. It is an UDP-sugar and a secondary alpha-hydroxy ketone. It derives from a 3-dehydro-D-glucose. It is a conjugate acid of an UDP-3-keto-alpha-D-glucose(2-).
IUPAC name: [(2R,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: O=C1[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O
SELFIES: [O][=C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1
Topological polar surface area: 288.0
XLogP: -6.2
The molecule is an alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group. It has a role as a human metabolite. It is a conjugate acid of a malonate(1-).
IUPAC name: propanedioic acid
SMILES: O=C(O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
Topological polar surface area: 74.6
XLogP: -0.8
The molecule is conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group. It is a conjugate base of a S-sulfanylglutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(disulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CSS)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Ring2][C][S][S][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1
Topological polar surface area: 192.0
XLogP: -2.8
The molecule is a cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. It is a member of fulvalenes and a cyclic hydrocarbon.
IUPAC name: 5-cyclopenta-2,4-dien-1-ylidenecyclopenta-1,3-diene
SMILES: C1=CC(=C2C=CC=C2)C=C1
SELFIES: [C][=C][C][=Branch1][Branch2][=C][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H8/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H
Topological polar surface area: 0.0
XLogP: 2.8
The molecule is a member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. It has a role as a tyrosine kinase inhibitor. It is a member of quinolines, a pyridinecarboxamide, a member of pyrazoles, an organofluorine compound and a member of phenylureas.
IUPAC name: 4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILES: CNC(=O)c1cc(Oc2ccc(N=C(O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
SELFIES: [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][=Branch1][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][=C][Branch1][C][O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=C][=C][C][=N][Ring2][Ring2][Branch1]
InChI: InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
Topological polar surface area: 123.0
XLogP: 4.9
The molecule is a dihydroxy monocarboxylic acid that consists of lauric (dodecanoic) acid bearing two hydroxy substituents at positions 3 and 12. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3,12-dihydroxylaurate.
IUPAC name: 3,12-dihydroxydodecanoic acid
SMILES: O=C(O)CC(O)CCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C12H24O4/c13-9-7-5-3-1-2-4-6-8-11(14)10-12(15)16/h11,13-14H,1-10H2,(H,15,16)
Topological polar surface area: 77.8
XLogP: 2.0
The molecule is a praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement). It is a praseodymium molecular entity and an acetate salt.
IUPAC name: praseodymium(3+);triacetate
SMILES: CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Pr+3]
SELFIES: [C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[Pr+3]
InChI: InChI=1S/3C2H4O2.Pr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
Topological polar surface area: 120.0
The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4 and a geranyl group at position 5'. Isolated from Propolis from Okinawa, Japan, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
IUPAC name: (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][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][C][O][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-17(10-21(29)25(16)30)22-13-20(28)24-19(27)11-18(26)12-23(24)31-22/h5,7,9-12,22,26-27,29-30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1
Topological polar surface area: 107.0
XLogP: 5.8
The molecule is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide (cyclo{glycyl-L-seryl-L-seryl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithine It has a role as a fungal metabolite. It is a member of ferrichromes and a homoallylic alcohol.
IUPAC name: [(Z)-1-[3-[(2S,5S,8S,14S,17S)-5,8-bis[3-[hydroxy-[(Z)-5-hydroxy-3-methyl-1-oxoniumylidenepent-2-enyl]amino]propyl]-14,17-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-5-hydroxy-3-methylpent-2-enylidene]oxidanium;iron
SMILES: C/C(=C/C(=O)N(O)CCC[C@@H]1N=C(O)[C@H](CO)N=C(O)[C@H](CO)[NH+]=C(O)C[NH+]=C(O)[C@H](CCCN(O)C(=O)/C=C(/C)CCO)[NH+]=C(O)[C@H](CCCN(O)C(=O)/C=C(/C)CCO)N=C1O)CCO.[Fe]
SELFIES: [C][/C][=Branch2][Branch2][=Branch1][=C][/C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][NH1+1][=C][Branch1][C][O][C][NH1+1][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][O][NH1+1][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][O][N][=C][Ring2][Branch1][Branch1][O][C][C][O].[Fe]
InChI: InChI=1S/C41H67N9O17.Fe/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52;/h19-21,28-32,51-55,65-67H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63);/p+3/b25-19-,26-20-,27-21-;/t28-,29-,30-,31-,32-;/m0./s1
Topological polar surface area: 349.0
The molecule is a sphingoid 1-phosphate that is hexadecasphing-4-enine substituted by a phospho group at position 1. It has a role as a mouse metabolite. It derives from a hexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-2-amino-3-hydroxyhexadec-4-enyl] dihydrogen phosphate
SMILES: CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C16H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h12-13,15-16,18H,2-11,14,17H2,1H3,(H2,19,20,21)/b13-12+/t15-,16+/m0/s1
Topological polar surface area: 113.0
XLogP: 0.8