introvoyz041/ChEBI-20-MM huggingface dataset:
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,14Z,17Z,20Z)-3-oxohexacosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-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] (11Z,14Z,17Z,20Z)-3-oxohexacosa-11,14,17,20-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/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][\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/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 406.0
XLogP: 2.9
The molecule is a heteroarenecarbaldehyde that is 4-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite. It is a member of hydroxyindoles and a heteroarenecarbaldehyde.
IUPAC name: 4-hydroxy-1H-indole-3-carbaldehyde
SMILES: O=Cc1c[nH]c2cccc(O)c12
SELFIES: [O][=C][C][=C][NH1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H
Topological polar surface area: 53.1
XLogP: 1.2
The molecule is a tetrapeptide composed of L-tryptophan, L-methione, L-aspartic acid and L-phenylalaninamide residues joined in sequence. It has a role as an anxiogenic and a human metabolite. It is a tetrapeptide and a peptidyl amide.
IUPAC name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O
SELFIES: [C][S][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23-,24-/m0/s1
Topological polar surface area: 235.0
XLogP: -2.1
The molecule is a tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tetrapeptide.
IUPAC name: N-[2-[2-[3-[[1-[2-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-[(5-nitrofuran-2-carbonyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[1-[1-[1-[3-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]propanoyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxamide
SMILES: N=C(O)CCOCCOCCOCCOCCOCCN=C(O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)N=C(O)CCOCCOCCN=C(O)C1CCN(C(=O)C2CCN(C(=O)C3CCN(C(=O)C4CCN(C(=O)CCOCCOCCN=C(O)CCCc5c[nH]c6ccccc56)CC4)CC3)CC2)CC1
SELFIES: [N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][N][Branch2][#Branch1][C][C][=Branch1][C][=O][C][C][C][N][Branch2][=Branch1][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Branch1][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][#C][C][C][Ring2][Ring2][#Branch1][C][C][Ring2][Ring2][#C][C][C][Ring2][Branch1][#Branch1]
InChI: InChI=1S/C74H114N12O22/c75-64(87)21-36-99-44-48-105-50-52-107-53-51-106-49-47-104-41-27-79-70(92)62(9-3-4-24-77-71(93)63-11-12-68(108-63)86(97)98)81-66(89)22-37-100-42-45-103-40-26-78-69(91)55-13-30-83(31-14-55)73(95)57-17-34-85(35-18-57)74(96)58-19-32-84(33-20-58)72(94)56-15-28-82(29-16-56)67(90)23-38-101-43-46-102-39-25-76-65(88)10-5-6-59-54-80-61-8-2-1-7-60(59)61/h1-2,7-8,11-12,54-58,62,80H,3-6,9-10,13-53H2,(H2,75,87)(H,76,88)(H,77,93)(H,78,91)(H,79,92)(H,81,89)
Topological polar surface area: 428.0
XLogP: -1.3
The molecule is a hydroxy ketone ascaroside obtained by obtained by formal condensation of the 23-hydroxy group of (23R)-23-hydroxytetracosan-2-one with ascarylopyranose (the alpha-anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy ketone ascaroside and a methyl ketone.
IUPAC name: (23R)-23-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetracosan-2-one
SMILES: CC(=O)CCCCCCCCCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C30H58O5/c1-25(31)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-26(2)34-30-29(33)24-28(32)27(3)35-30/h26-30,32-33H,4-24H2,1-3H3/t26-,27+,28-,29-,30-/m1/s1
Topological polar surface area: 76.0
XLogP: 9.2
The molecule is the ethyl ester of 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid. It is a member of pyrazoles, an organofluorine compound, a sulfonamide, a member of monochlorobenzenes and an ethyl ester.
IUPAC name: ethyl 1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILES: CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1C(F)(F)F
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][=Ring2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C19H15ClF3N3O4S/c1-2-30-18(27)16-11-24-26(17(16)19(21,22)23)14-7-5-13(6-8-14)25-31(28,29)15-9-3-12(20)4-10-15/h3-11,25H,2H2,1H3
Topological polar surface area: 98.7
XLogP: 4.2
The molecule is a phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. It is a phosphosphingolipid, a member of phosphocholines and an ammonium betaine. It derives from a sphingosine. It is a conjugate base of a sphingosylphosphocholine acid and a sphingosine-1-phosphocholine(1+).
IUPAC name: [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)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@@H1][Branch1][C][O][C@@H1][Branch1][C][N][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/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1
Topological polar surface area: 105.0
XLogP: 4.7
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-oxoprostaglandin E1.
IUPAC name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+/m0/s1
Topological polar surface area: 115.0
XLogP: 1.8
The molecule is a dipeptide consisting of an L-aspartyl residue attached to L-glutamic acid via the beta-carboxy group. It has a role as a human blood serum metabolite.
IUPAC name: (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid
SMILES: N[C@@H](CC(O)=N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][=Branch1][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N2O7/c10-4(8(15)16)3-6(12)11-5(9(17)18)1-2-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1
Topological polar surface area: 167.0
XLogP: -4.6
The molecule is a 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6. It is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a castasterone. It derives from a hydride of a 5alpha-campestane.
IUPAC name: (2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
SMILES: CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
Topological polar surface area: 80.9
XLogP: 6.3
The molecule is a trienoic fatty acid obtained by formal hydrogenation across the 13,14-double bond of lipoxin A4. It has a role as a human metabolite. It is a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid.
IUPAC name: (5S,6R,7E,9E,11Z,15S)-5,6,15-trihydroxyicosa-7,9,11-trienoic acid
SMILES: CCCCC[C@H](O)CC/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C][C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t17-,18+,19-/m0/s1
Topological polar surface area: 98.0
XLogP: 3.3
The molecule is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.
IUPAC name: 1-methylpyrazole-3-carboxylic acid
SMILES: Cn1ccc(C(=O)O)n1
SELFIES: [C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][Branch2]
InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)
Topological polar surface area: 55.1
XLogP: 0.1
The molecule is an optically active form of glutamic acid having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-alpha-amino acid and a glutamic acid. It is a conjugate acid of a D-glutamate(1-). It is an enantiomer of a L-glutamic acid.
IUPAC name: (2R)-2-aminopentanedioic acid
SMILES: N[C@H](CCC(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
Topological polar surface area: 101.0
XLogP: -3.7
The molecule is an O-acylcarnitine having stearoyl (octadecanoyl) as the acyl substituent. It has a role as a human metabolite. It derives from an octadecanoic acid.
IUPAC name: 3-octadecanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[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][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3
Topological polar surface area: 66.4
XLogP: 8.8
The molecule is a member of quinolines. It has a role as a fluorochrome. It is a conjugate base of an 8-benzyloxy-5,7-diphenylquinoline(1+).
IUPAC name: 5,7-diphenyl-8-phenylmethoxyquinoline
SMILES: c1ccc(COc2c(-c3ccccc3)cc(-c3ccccc3)c3cccnc23)cc1
SELFIES: [C][=C][C][=C][Branch2][Ring2][=Branch1][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=C][Ring2][Ring1][=C]
InChI: InChI=1S/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2
Topological polar surface area: 22.1
XLogP: 6.9
The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and an acetate ester.
IUPAC name: [(3aS,5R,5aS,8aS,9aR)-8a-methyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-5-yl]methyl acetate
SMILES: C=C1C(=O)O[C@H]2C[C@@H](COC(C)=O)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][Ring1][P]
InChI: InChI=1S/C17H22O5/c1-9-12-7-17(3)13(4-5-15(17)19)11(8-21-10(2)18)6-14(12)22-16(9)20/h11-14H,1,4-8H2,2-3H3/t11-,12+,13-,14-,17-/m0/s1
Topological polar surface area: 69.7
XLogP: 1.7
The molecule is a steroid glucuronide anion that is the conjugate base of testosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a testosterone 17-glucosiduronic acid.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 136.0
XLogP: 2.6
The molecule is a member of the class of pyrrolines that is N-methyl-2-pyrroline carrying a 6-hydroxypyridin-3-yl substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a pyrroline and a monohydroxypyridine. It derives from a myosmine. It is a conjugate base of a 6-hydroxy-N-methylmyosmine(1+).
IUPAC name: 5-(1-methyl-2,3-dihydropyrrol-5-yl)-1H-pyridin-2-one
SMILES: CN1CCC=C1c1ccc(O)nc1
SELFIES: [C][N][C][C][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)
Topological polar surface area: 32.299
XLogP: 0.4
The molecule is a phosphocholine linked to 6-hydroxyhexanoic acid via a phosphodiester linkage. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate.
IUPAC name: 2-[5-carboxypentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILES: C[N+](C)(C)CCOP(=O)(O)OCCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)/p+1
Topological polar surface area: 93.1
XLogP: -0.4
The molecule is a steroid ester that is the 16-acetyl derivative of gitoxigenin. It has a role as a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 14beta-hydroxy steroid, a 3beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin.
IUPAC name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILES: CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@][Branch1][C][O][C@@H1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring1][P][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1
Topological polar surface area: 93.1
XLogP: 1.9
The molecule is conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It is a conjugate base of a triacetate lactone.
IUPAC name: 2-methyl-6-oxopyran-4-olate
SMILES: Cc1cc([O-])cc(=O)o1
SELFIES: [C][C][=C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3/p-1
Topological polar surface area: 49.4
XLogP: 1.2
The molecule is a member of imidazoles, a dichlorobenzene, an aromatic ether and a carboxamidine. It has a role as an alpha-adrenergic agonist and an antihypertensive agent.
IUPAC name: 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole
SMILES: CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
SELFIES: [C][C][Branch1][=C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)
Topological polar surface area: 33.6
XLogP: 2.6
The molecule is a pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group. It is a pentacyclic triterpenoid and a primary alcohol.
IUPAC name: 4-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentan-1-ol
SMILES: CC(CCCO)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][Branch1][C][C][C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C32H56O/c1-22(10-8-21-33)23-13-18-29(4)24(23)14-19-31(6)26(29)11-12-27-30(5)17-9-16-28(2,3)25(30)15-20-32(27,31)7/h22-27,33H,8-21H2,1-7H3/t22?,23-,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1
Topological polar surface area: 20.2
XLogP: 11.0
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid with the amino group of 1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-amine. It is an aromatic amide, a member of pyrazoles, an organochlorine compound and a member of 1-benzofurans.
IUPAC name: 5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazole-4-carboxamide
SMILES: Cc1nn(C)c(Cl)c1C(O)=Nc1cccc2c1C(C)OC2(C)C
SELFIES: [C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C][Ring1][=Branch1][Branch1][C][C][C]
InChI: InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)
Topological polar surface area: 56.2
XLogP: 2.6
The molecule is the L-enantiomer of 3-oxoalanine. It has a role as an Escherichia coli metabolite. It is a 3-oxoalanine, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-serine. It is a conjugate acid of a L-3-oxoalaninate. It is a tautomer of a L-3-oxoalanine zwitterion.
IUPAC name: (2S)-2-amino-3-oxopropanoic acid
SMILES: N[C@@H](C=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1
Topological polar surface area: 80.4
XLogP: -3.7
The molecule is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It derives from a Delta(1)-progesterone and a fluorometholone.
IUPAC name: [(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C@H1][Branch1][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][Ring1][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1
Topological polar surface area: 80.7
XLogP: 2.6