introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (S)-configuration. It is a conjugate acid of a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic.
IUPAC name: 5-methyl-2-[(4S)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylic acid
SMILES: Cc1cnc(C2=NC(=O)[C@](C)(C(C)C)N2)c(C(=O)O)c1
SELFIES: [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)/t14-/m0/s1
Topological polar surface area: 91.6
XLogP: 1.6
The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is an acetate ester, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.
IUPAC name: [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] acetate
SMILES: CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@]32[C@@H]14
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][O][C][C@][Ring1][#Branch2][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][O][Ring1][=Branch1]
InChI: InChI=1S/C22H28O9/c1-8-5-11(24)17(26)20(3)10(8)6-12-22-7-29-21(4,18(27)13(25)15(20)22)16(22)14(19(28)31-12)30-9(2)23/h5,10,12-18,25-27H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16-,17+,18-,20-,21-,22+/m0/s1
Topological polar surface area: 140.0
XLogP: -0.8
The molecule is an amide formed between 6-aminopenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a 6-aminopenicillanic acid.
IUPAC name: (2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CCCCN=C(O)[C@@H](N)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2]
InChI: InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1
Topological polar surface area: 130.0
XLogP: -2.0
The molecule is a sulfate salt resulting from the reaction of 2 eq. guanadrel with 1 eq. sulfuric acid. A postganglionic adrenergic blocking agent formerly used for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an adrenergic antagonist and an antihypertensive agent. It contains a guanadrel(1+).
IUPAC name: 2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)guanidine;sulfuric acid
SMILES: N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2].[N][=C][Branch1][C][N][N][C][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2].[O][=S][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/2C10H19N3O2.H2O4S/c2*11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10;1-5(2,3)4/h2*8H,1-7H2,(H4,11,12,13);(H2,1,2,3,4)
Topological polar surface area: 249.0
The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-(R)-19-hydroxytabersonine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-Hydroxytabersonine.
IUPAC name: methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2CC=C[C@@]([C@@H](C)O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C][=C][C@@][Branch1][=Branch1][C@@H1][Branch1][C][C][O][Branch1][Branch1][C][Ring2][Ring1][Branch1][C@H1][Ring1][#Branch2][Ring1][=N]
InChI: InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1
Topological polar surface area: 63.0
XLogP: 2.2
The molecule is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and docosanoyl respectively. It derives from an oleic acid and a docosanoic acid.
IUPAC name: [(2R)-2-docosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
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][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][O][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]
InChI: InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h21,26,46H,6-20,22-25,27-45H2,1-5H3/b26-21-/t46-/m1/s1
Topological polar surface area: 111.0
XLogP: 16.9
The molecule is a lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan, a member of benzodioxoles and a member of resorcinols.
IUPAC name: 4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl]benzene-1,3-diol
SMILES: C=C(Cc1ccc2c(c1)OCO2)C(=C)Cc1ccc(O)cc1O
SELFIES: [C][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C19H18O4/c1-12(7-14-3-6-18-19(9-14)23-11-22-18)13(2)8-15-4-5-16(20)10-17(15)21/h3-6,9-10,20-21H,1-2,7-8,11H2
Topological polar surface area: 58.9
XLogP: 5.3
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an adenosine 3',5'-bismonophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonatooxymethyl)oxolan-3-yl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring1][S][O]
InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 244.0
XLogP: -4.9
The molecule is an N-acylglycine in which the acyl group is specified as 3-pyridylacetyl. It has a role as a metabolite. It is a N-acylglycine and a member of pyridines.
IUPAC name: 2-[(2-pyridin-3-ylacetyl)amino]acetic acid
SMILES: O=C(O)CN=C(O)Cc1cccnc1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10N2O3/c12-8(11-6-9(13)14)4-7-2-1-3-10-5-7/h1-3,5H,4,6H2,(H,11,12)(H,13,14)
Topological polar surface area: 79.3
XLogP: -0.7
The molecule is an octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils. It has a role as a plant metabolite, a Daphnia galeata metabolite and a mouse metabolite. It is an omega-3 fatty acid, a long-chain fatty acid and an octadecatetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoate.
IUPAC name: (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
Topological polar surface area: 37.3
XLogP: 5.2
The molecule is a hydroxy monocarboxylic acid anion. It derives from an acetate. It is a conjugate base of a mandelic acid.
IUPAC name: 2-hydroxy-2-phenylacetate
SMILES: O=C([O-])C(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1
Topological polar surface area: 60.4
XLogP: 1.3
The molecule is a monohydroxybenzoic acid consisting of salicylic acid carrying two methyl groups at the 3 and 6 positions. It derives from a salicylic acid.
IUPAC name: 2-hydroxy-3,6-dimethylbenzoic acid
SMILES: Cc1ccc(C)c(C(=O)O)c1O
SELFIES: [C][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C9H10O3/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)
Topological polar surface area: 57.5
XLogP: 2.4
The molecule is an alkaloid that is 3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one substituted by a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is an organic heterotricyclic compound, an alkaloid and a member of phenols.
IUPAC name: (3S,3aR)-3-(4-hydroxyphenyl)-3a,4-dihydro-3H-imidazo[1,5-a]quinazolin-5-one
SMILES: OC1=N[C@H]2[C@H](c3ccc(O)cc3)N=CN2c2ccccc21
SELFIES: [O][C][=N][C@H1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H13N3O2/c20-11-7-5-10(6-8-11)14-15-18-16(21)12-3-1-2-4-13(12)19(15)9-17-14/h1-9,14-15,20H,(H,18,21)/t14-,15+/m0/s1
Topological polar surface area: 64.9
XLogP: 1.5
The molecule is an oligosaccharide derivative consisting of two alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy disaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
IUPAC name: (2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[2-[2-[(2S,3R,4S,5R,6S)-6-carboxy-4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxyethyldisulfanyl]ethoxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](C(=O)O)O[C@H](OCCSSCCO[C@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@H1][Branch2][=Branch1][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Branch2][Branch1][#Branch1][O][C][C][S][S][C][C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Ring2][Ring1][#Branch1][O][C@@H1][Ring2][Ring2][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C28H42O26S2/c29-5-7(31)17(21(39)40)53-27(9(5)33)49-15-11(35)19(23(43)44)51-25(13(15)37)47-1-3-55-56-4-2-48-26-14(38)16(12(36)20(52-26)24(45)46)50-28-10(34)6(30)8(32)18(54-28)22(41)42/h5-20,25-38H,1-4H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t5-,6-,7+,8+,9+,10+,11+,12+,13+,14+,15-,16-,17-,18-,19-,20-,25-,26-,27-,28-/m0/s1
Topological polar surface area: 476.0
XLogP: -5.8
The molecule is a C-nucleoside phosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a phosphate group. In cells, GS-441524 monophosphate gets converted into the pharmacologically active triphosphate form (GS-443902). It has a role as an anticoronaviral agent, an antiviral drug and a drug metabolite. It is a C-nucleoside phosphate, an aromatic amine, a nitrile and a pyrrolotriazine. It derives from a GS-441524.
IUPAC name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][#C][C@@][Branch1][P][C][=C][C][=C][C][Branch1][C][N][=N][C][=N][N][Ring1][#Branch2][Ring1][#Branch1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
Topological polar surface area: 196.0
XLogP: -3.1
The molecule is a methyladenine that is adenine substituted with a methyl group at position N-3. It has a role as a human metabolite and an autophagy inhibitor.
IUPAC name: 3-methyl-7H-purin-6-imine
SMILES: Cn1cnc(=N)c2nc[nH]c21
SELFIES: [C][N][C][=N][C][=Branch1][C][=N][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][#Branch2]
InChI: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9)
Topological polar surface area: 68.1
XLogP: -0.2
The molecule is an alkane that is dodecane substituted by methyl groups at positions 2, 7 and 10. It has a role as a human metabolite. It derives from a hydride of a dodecane.
IUPAC name: 2,7,10-trimethyldodecane
SMILES: CCC(C)CCC(C)CCCCC(C)C
SELFIES: [C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C15H32/c1-6-14(4)11-12-15(5)10-8-7-9-13(2)3/h13-15H,6-12H2,1-5H3
Topological polar surface area: 0.0
XLogP: 7.5
The molecule is a glycosylsphingoid consisting of sphingosine having an alpha-D-galactosyl residue attached at the 1-position. It derives from a sphing-4-enine and a sphingosine.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24-/m0/s1
Topological polar surface area: 146.0
XLogP: 3.7
The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of indometacin with the amino group of hydroxylamine. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is an organochlorine compound, a N-acylindole, an aromatic ether and a hydroxamic acid. It derives from an indometacin.
IUPAC name: 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]-N-hydroxyacetamide
SMILES: COc1ccc2c(c1)c(CC(O)=NO)cn2C(=O)c1ccc(Cl)cc1
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][Branch1][C][O][=N][O][=C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H15ClN2O4/c1-25-14-6-7-16-15(9-14)12(8-17(22)20-24)10-21(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10,24H,8H2,1H3,(H,20,22)
Topological polar surface area: 80.6
XLogP: 2.9
The molecule is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-hydroxyethylphosphonic acid(1-).
IUPAC name: 2-hydroxyethylphosphonic acid
SMILES: O=P(O)(O)CCO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][C][C][O]
InChI: InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)
Topological polar surface area: 77.8
XLogP: -2.3
The molecule is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-Delta(5)-steroid. It derives from a hydride of a pregnane.
IUPAC name: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
Topological polar surface area: 34.1
XLogP: 3.9
The molecule is a dihydroxybenzenesulfonic acid in which the hydroxy groups are located at positions 2 and 3. It is a conjugate acid of a 2,3-dihydroxybenzenesulfonate.
IUPAC name: 2,3-dihydroxybenzenesulfonic acid
SMILES: O=S(=O)(O)c1cccc(O)c1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)
Topological polar surface area: 103.0
XLogP: 0.5
The molecule is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has a role as a metabolite. It derives from a N-benzoylglycine.
IUPAC name: 2-[(3-methylbenzoyl)amino]acetic acid
SMILES: Cc1cccc(C(O)=NCC(=O)O)c1
SELFIES: [C][C][=C][C][=C][C][Branch1][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][=C][Ring1][=N]
InChI: InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
Topological polar surface area: 66.4
XLogP: 1.6
The molecule is an omega-hydroxy-long-chain fatty acid that is henicosanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 21-hydroxyhenicosanoate.
IUPAC name: 21-hydroxyhenicosanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C21H42O3/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h22H,1-20H2,(H,23,24)
Topological polar surface area: 57.5
XLogP: 6.9
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is a conjugate base of a ditetradecanoyl phosphatidylglycerol.
IUPAC name: [(2S)-2,3-dihydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/p-1/t31-,32+/m0/s1
Topological polar surface area: 152.0
XLogP: 9.9
The molecule is anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts.
IUPAC name: [(2E,6E,10E,14E,18E,22E,26E,30S,34E)-6,10,14,18,22,26,30,34-octamethyl-36-(3-methyl-1,4-dioxonaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaen-2-yl] sulfate
SMILES: CC1=C(C/C=C(\C)CCC[C@H](C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)OS(=O)(=O)[O-])C(=O)c2ccccc2C1=O
SELFIES: [C][C][=C][Branch2][=Branch1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][C@H1][Branch1][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][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Branch1][N][=O]
InChI: InChI=1S/C55H80O6S/c1-41(23-14-24-43(3)27-16-28-45(5)31-18-32-47(7)35-20-36-49(9)61-62(58,59)60)21-13-22-42(2)25-15-26-44(4)29-17-30-46(6)33-19-34-48(8)39-40-51-50(10)54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,24-25,28-29,32,36-39,46H,13-20,22-23,26-27,30-31,33-35,40H2,1-10H3,(H,58,59,60)/p-1/b41-21+,42-25+,43-24+,44-29+,45-28+,47-32+,48-39+,49-36+/t46-/m1/s1
Topological polar surface area: 109.0
XLogP: 17.3
The molecule is a long-chain fatty acid anion that is the conjugate base of 5-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 5-oxo-ETE.
IUPAC name: (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+
Topological polar surface area: 57.2
XLogP: 5.8
The molecule is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-oxazoles and a member of 1,3-thiazoles.
IUPAC name: (4R,11R,18R)-4,7,11-trimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILES: Cc1oc2nc1C(O)=N[C@H](C)c1nc(cs1)C(O)=N[C@H](C(C)C)c1nc(cs1)C(O)=N[C@@H]2C
SELFIES: [C][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Ring2][Ring1][=N][C]
InChI: InChI=1S/C21H24N6O4S2/c1-8(2)14-21-25-12(7-33-21)16(28)22-9(3)19-27-15(11(5)31-19)18(30)23-10(4)20-24-13(6-32-20)17(29)26-14/h6-10,14H,1-5H3,(H,22,28)(H,23,30)(H,26,29)/t9-,10-,14-/m1/s1
Topological polar surface area: 196.0
XLogP: 2.5