introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, a L-tryptophan derivative and an organochlorine compound. It is a tautomer of a 6-chloro-L-tryptophan zwitterion.
IUPAC name: (2S)-2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid
SMILES: N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
Topological polar surface area: 79.1
XLogP: -0.3
The molecule is a dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus. It is a dipeptide, a member of indoles and an arenesulfonic acid.
IUPAC name: 5-[2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]ethylamino]naphthalene-1-sulfonic acid
SMILES: N=C(O)CC(N=C(O)C(CCCNC(=N)N)N=C(O)COCCOCCN=C(O)CCCc1c[nH]c2ccccc12)C(O)=NCCNc1cccc2c(S(=O)(=O)O)cccc12
SELFIES: [N][=C][Branch1][C][O][C][C][Branch2][Branch1][Ring1][N][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][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][Branch1][C][O][=N][C][C][N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=C][Ring1][#Branch2]
InChI: InChI=1S/C40H54N10O10S/c41-35(51)23-33(38(54)46-18-17-44-31-12-4-10-29-28(31)9-5-14-34(29)61(56,57)58)50-39(55)32(13-6-16-47-40(42)43)49-37(53)25-60-22-21-59-20-19-45-36(52)15-3-7-26-24-48-30-11-2-1-8-27(26)30/h1-2,4-5,8-12,14,24,32-33,44,48H,3,6-7,13,15-23,25H2,(H2,41,51)(H,45,52)(H,46,54)(H,49,53)(H,50,55)(H4,42,43,47)(H,56,57,58)
Topological polar surface area: 333.0
XLogP: -0.6
The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite and an antineoplastic agent. It is an organic molecular entity, a member of methoxybenzenes, a member of phenols and a secondary alcohol.
IUPAC name: (9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,17-triol
SMILES: COc1cc2cc(c1O)-c1cc(ccc1O)CC[C@@H](O)CCCC2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Branch1][C][O][C][C][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H24O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,15,21-23H,2-6,8H2,1H3/t15-/m0/s1
Topological polar surface area: 69.9
XLogP: 4.1
The molecule is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGA2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin A2(1-) and a glutathionate(1-). It is a conjugate base of a (R)-PGA2-S-glutathione conjugate.
IUPAC name: (Z)-7-[(1R,2R,3R)-3-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][#Branch2][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1
Topological polar surface area: 269.0
XLogP: 0.7
The molecule is a butanediol in which the two hydroxy groups are located at positions 1 and 2. It has a role as a metabolite. It is a butanediol and a glycol. It derives from a hydride of a butane.
IUPAC name: butane-1,2-diol
SMILES: CCC(O)CO
SELFIES: [C][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
Topological polar surface area: 40.5
XLogP: -0.2
The molecule is a derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring. It is a member of uridines and a methyl ester.
IUPAC name: methyl 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
SMILES: COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=C][Ring1][S][O]
InChI: InChI=1S/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1
Topological polar surface area: 146.0
XLogP: -2.2
The molecule is a tripeptide that consists of L-gamma-glutamyl-L-cysteinyl-L-glutamic acid in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a tripeptide. It derives from a glutamic acid, a cysteine and an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Glu(2-).
IUPAC name: (2S)-2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoyl]amino]pentanedioic acid
SMILES: N#CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)c1c[nH]c2ccccc12
SELFIES: [N][#C][C][Branch2][Ring2][#Branch2][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C23H27N5O8S/c24-9-18(13-10-26-15-4-2-1-3-12(13)15)37-11-17(27-19(29)7-5-14(25)22(33)34)21(32)28-16(23(35)36)6-8-20(30)31/h1-4,10,14,16-18,26H,5-8,11,25H2,(H,27,29)(H,28,32)(H,30,31)(H,33,34)(H,35,36)/t14-,16-,17-,18?/m0/s1
Topological polar surface area: 261.0
XLogP: -2.6
The molecule is an organic thiophosphate that is the S-benzyl O,O-diisopropyl ester of phosphorothioic acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical.
IUPAC name: di(propan-2-yloxy)phosphorylsulfanylmethylbenzene
SMILES: CC(C)OP(=O)(OC(C)C)SCc1ccccc1
SELFIES: [C][C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][#Branch1][O][C][Branch1][C][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
Topological polar surface area: 60.8
XLogP: 3.2
The molecule is dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide.
IUPAC name: [(2R,3S,4R,5R)-5-(4-carbamoyl-5-formamidoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1N=C[O-]
SELFIES: [N][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][N][=C][O-1]
InChI: InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 212.0
XLogP: -4.1
The molecule is an acetate ester of egonol isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an acetate ester, a member of benzodioxoles and an aromatic ether. It derives from an egonol. It derives from a hydride of a 1-benzofuran.
IUPAC name: 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl acetate
SMILES: COc1cc(CCCOC(C)=O)cc2cc(-c3ccc4c(c3)OCO4)oc12
SELFIES: [C][O][C][=C][C][Branch1][#Branch2][C][C][C][O][C][Branch1][C][C][=O][=C][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][Ring2][Ring1][=Branch2][=Ring1][=C]
InChI: InChI=1S/C21H20O6/c1-13(22)24-7-3-4-14-8-16-11-18(27-21(16)20(9-14)23-2)15-5-6-17-19(10-15)26-12-25-17/h5-6,8-11H,3-4,7,12H2,1-2H3
Topological polar surface area: 67.1
XLogP: 4.3
The molecule is a leucine derivative that is leucine substituted by a hydroxy group at position 4. It is a leucine derivative, a tertiary alcohol and a non-proteinogenic alpha-amino acid. It derives from a leucine.
IUPAC name: 2-amino-4-hydroxy-4-methylpentanoic acid
SMILES: CC(C)(O)CC(N)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO3/c1-6(2,10)3-4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)
Topological polar surface area: 83.6
XLogP: -3.1
The molecule is a cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza. It has a role as a prodrug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor, an antiviral drug, an environmental contaminant and a xenobiotic. It is a cyclohexenecarboxylate ester, an amino acid ester, a primary amino compound and a member of acetamides.
IUPAC name: ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)O)[C@@H](N)C1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C@@H1][Branch1][=Branch2][O][C][Branch1][Ring1][C][C][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][N][C][Ring1][P]
InChI: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
Topological polar surface area: 90.6
XLogP: 1.1
The molecule is a triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H2-receptor antagonist. It has a role as a H2-receptor antagonist. It is a member of triazoles, a member of piperidines, an aromatic ether and a primary alcohol.
IUPAC name: [1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol
SMILES: Cn1[nH]c(CO)nc1=NCCCOc1cccc(CN2CCCCC2)c1
SELFIES: [C][N][NH1][C][Branch1][Ring1][C][O][=N][C][Ring1][#Branch1][=N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)
Topological polar surface area: 75.4
XLogP: 2.2
The molecule is a tetracyclic triterpenoid with a seco-oleanane type skeleton isolated from the stem barks of Kalopanax pictus. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a hydroxy monocarboxylic acid and a methyl ester.
IUPAC name: (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
SMILES: COC(=O)CC[C@]1(C)[C@H]2CC=C3[C@@H]4C[C@](C)(CO)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(O)CO
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C@H1][C][C][=C][C@@H1][C][C@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C@][Ring1][=Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@][Ring1][S][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@H1][Ring2][Ring1][O][C][Branch1][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36)/t21-,22+,23+,26+,27+,28+,29+,30?,31-/m0/s1
Topological polar surface area: 124.0
XLogP: 3.7
The molecule is a phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=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/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
Topological polar surface area: 139.0
XLogP: 12.6
The molecule is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a member of resorcinols and a dihydroxyacetophenone.
IUPAC name: 1-(2,4-dihydroxyphenyl)ethanone
SMILES: CC(=O)c1ccc(O)cc1O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
Topological polar surface area: 57.5
XLogP: 1.7
The molecule is a carboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-oxo-4-(pyridin-3-yl)butanoic acid. The major species at pH 7.3. It is a conjugate base of a 4-oxo-4-(pyridin-3-yl)butanoic acid.
IUPAC name: 4-oxo-4-pyridin-3-ylbutanoate
SMILES: O=C([O-])CCC(=O)c1cccnc1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)/p-1
Topological polar surface area: 70.1
XLogP: 0.5
The molecule is an iodoarene that is 2-methylbenzene substituted by an iodo group at position 1. It is a member of toluenes and an iodoarene.
IUPAC name: 1-iodo-2-methylbenzene
SMILES: Cc1ccccc1I
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][I]
InChI: InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
Topological polar surface area: 0.0
XLogP: 2.9
The molecule is dicarboxylate anion of (3Z)-phytochromobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (3Z)-phytochromobilin.
IUPAC name: 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-[(Z)-[(3Z,4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
SMILES: C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)[C@H](C)\C4=C\C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)=NC1=O
SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][O][/C][=C][\NH1][/C][=Branch2][Ring2][Branch1][=C][\C][NH1][C][Branch1][P][/C][=C][\N][=C][Branch1][C][O][C@H1][Branch1][C][C][\C][Ring1][#Branch1][=C][\C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][S][C][=N][C][Ring2][Ring2][Branch2][=O]
InChI: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34-35H,2,9-12H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,24-13-,27-14-,28-15-/t19-/m1/s1
Topological polar surface area: 167.0
XLogP: 3.7
The molecule is a dTDP-sugar having 6-deoxy-alpha-D-galact-3-ulose (3-dehydro-6-deoxy-alpha-D-xylo-hexose) as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-).
IUPAC name: [(2R,3S,5S,6R)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@H](O)C(=O)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,13-,15-/m1/s1
Topological polar surface area: 248.0
XLogP: -4.4
The molecule is the hydrochloride salt of midazolam. It has a role as an anticonvulsant, an antineoplastic agent, an anxiolytic drug, an apoptosis inducer, a central nervous system depressant, a GABAA receptor agonist, a general anaesthetic, a muscle relaxant and a sedative. It is an imidazobenzodiazepine and a hydrochloride. It contains a midazolam.
IUPAC name: 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;hydrochloride
SMILES: Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl
SELFIES: [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Ring2][Ring1][Ring1].[Cl]
InChI: InChI=1S/C18H13ClFN3.ClH/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;/h2-9H,10H2,1H3;1H
Topological polar surface area: 30.2
The molecule is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It derives from a 10-undecenoic acid.
IUPAC name: methyl undec-10-enoate
SMILES: C=CCCCCCCCCC(=O)OC
SELFIES: [C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
Topological polar surface area: 26.3
XLogP: 4.2
The molecule is a diacylglycerol 34:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and hexadecanoyl respectively. It is a diacylglycerol 34:1 and a 1,2-diacyl-sn-glycerol. It derives from a cis-vaccenic acid and a hexadecanoic acid.
IUPAC name: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (Z)-octadec-11-enoate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
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]
InChI: InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,35,38H,3-12,14,16-34H2,1-2H3/b15-13-/t35-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.2
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid.
IUPAC name: (4Z,7Z,11Z,13Z,15E,17S)-10,17-dihydroperoxydocosa-4,7,11,13,15-pentaenoate
SMILES: CCCCC[C@@H](/C=C/C=C\C=C/C(C/C=C\C/C=C\CCC(=O)[O-])OO)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][=C][/C][Branch1][=C][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][O][O][O][O]
InChI: InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h5-9,11-13,17-18,20-21,25-26H,2-4,10,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,11-6-,17-12+,18-13-/t20-,21?/m0/s1
Topological polar surface area: 99.0
XLogP: 5.3
The molecule is a chromanol that is chroman-6-ol which is substituted at positions 2, 3, and 4 by p-(2-pyrrolidin-1-ylethoxy)phenyl, p-hydroxyphenyl, and methyl groups, respectively (the 2R,3R,4S diastereoisomer). It is a chromanol and a N-alkylpyrrolidine.
IUPAC name: (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILES: C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1
SELFIES: [C][C@@H1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C@@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C@H1][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1
Topological polar surface area: 62.2
XLogP: 5.3
The molecule is a pyrrolotriazine that is pyrrolo[2,1-f][1,2,4]triazine which is substituted at position 2 by the pyrrolidine nitrogen of (2S)-N-(6-fluoropyridin-3-yl)-2-methylprolinamide, and at position 4 by a (5-cyclopropyl-1H-pyrazol-3-yl)amino group. It is a potent, reversible inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolotriazine, a member of pyrazoles, a member of pyridines and a member of pyrrolidines.
IUPAC name: (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide
SMILES: C[C@@]1(C(O)=Nc2ccc(F)nc2)CCCN1c1nc(=Nc2cc(C3CC3)[nH]n2)c2cccn2[nH]1
SELFIES: [C][C@@][Branch1][P][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][C][C][N][Ring1][#C][C][=N][C][=Branch1][S][=N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][=C][C][=C][N][Ring1][Branch1][NH1][Ring2][Ring1][C]
InChI: InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
Topological polar surface area: 116.0
XLogP: 2.9
The molecule is the acetate ester of benzyl alcohol. It has a role as a metabolite. It is an acetate ester and a benzyl ester.
IUPAC name: benzyl acetate
SMILES: CC(=O)OCc1ccccc1
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
Topological polar surface area: 26.3
XLogP: 2.0
The molecule is an organic sodium salt having 3-ethyl-7-isopropylazulene-1-sulfonate as the counterion. Used for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an organosulfonate salt and an organic sodium salt. It contains an egualen(1-).
IUPAC name: sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonate
SMILES: CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2.[Na+]
SELFIES: [C][C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][P][Ring1][#Branch2].[Na+1]
InChI: InChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;/h5-10H,4H2,1-3H3,(H,16,17,18);/q;+1/p-1
Topological polar surface area: 65.6