introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydrate that is the pentahydrate form of copper(II) chloride. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a halide mineral and a hydrate. It contains a copper(II) chloride.
IUPAC name: dichlorocopper;pentahydrate
SMILES: O.O.O.O.O.[Cl-].[Cl-].[Cu+2]
SELFIES: [O].[O].[O].[O].[O].[Cl-1].[Cl-1].[Cu+2]
InChI: InChI=1S/2ClH.Cu.5H2O/h2*1H;;5*1H2/q;;+2;;;;;/p-2
Topological polar surface area: 5.0
The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-L-tryptophan; major species at pH 7.3. It is a tautomer of a 5-methoxytryptophan.
IUPAC name: (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate
SMILES: COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1
SELFIES: [C][O][C][=C][C][=C][NH1][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1
Topological polar surface area: 92.8
XLogP: -0.2
The molecule is a primary ammonium ion resulting from the protonation of the amino group of alpha-aminopropionitrile. It is a conjugate acid of an alpha-aminopropionitrile.
IUPAC name: 1-cyanoethylazanium
SMILES: CC(N)C#[NH+]
SELFIES: [C][C][Branch1][C][N][C][#NH1+1]
InChI: InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/p+1
Topological polar surface area: 51.4
XLogP: -0.5
The molecule is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of isonocardicin A. It is a conjugate acid of an isonocardicin A(1-). It is a tautomer of an isonocardicin A.
IUPAC name: (2S)-2-azaniumyl-4-[4-[(Z)-C-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoate
SMILES: N[C@@H](CCOc1ccc(/C(=N/O)C(O)=N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Branch1][#Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][/C][=Branch1][Ring1][=N][/O][C][Branch1][C][O][=N][C@H1][C][N][Branch2][Ring1][Ring2][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17-,19+/m0/s1
Topological polar surface area: 217.0
XLogP: -0.5
The molecule is a hydroxy fatty acid that is (9E)-octadec-9-enoic (elaidic) acid carrying a hydroxy substituent at position 12. It is a hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an elaidic acid. It is a conjugate acid of a (9E)-12-hydroxyoctadec-9-enoate.
IUPAC name: (E)-12-hydroxyoctadec-9-enoic acid
SMILES: CCCCCCC(O)C/C=C/CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+
Topological polar surface area: 57.5
XLogP: 5.7
The molecule is an alkaloid ester, a methyl ester, an aldehyde and an organic heterotetracyclic compound. It derives from a sarpagine.
IUPAC name: methyl (1S,12S,13R,14R,15E)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
SMILES: C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@@]3(C=O)C(=O)OC
SELFIES: [C][/C][=C][/C][N][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@H1][Ring1][P][C@@][Ring1][#C][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17+,18+,21-/m1/s1
Topological polar surface area: 62.4
XLogP: 1.9
The molecule is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a ToTo-3(4+).
IUPAC name: [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium;tetraiodide
SMILES: CN1C(=CC=Cc2cc[n+](CCCC(CCCC(CCC[n+]3ccc(C=CC=C4Sc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Sc2ccccc21.[I-].[I-].[I-].[I-]
SELFIES: [C][N][C][=Branch2][#Branch1][Ring2][=C][C][=C][C][=C][C][=N+1][Branch2][Branch1][#C][C][C][C][C][Branch2][Branch1][Ring1][C][C][C][C][Branch2][Ring2][#Branch1][C][C][C][N+1][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][=N+1][Branch1][C][C][C][=N+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring2][Branch1][C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][=C].[I-1].[I-1].[I-1].[I-1]
InChI: InChI=1S/C55H62N6S2.4HI/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55;;;;/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3;4*1H/q+4;;;;/p-4
Topological polar surface area: 70.9
The molecule is a pyridazinium ion that is pyridazin-1-ium which is substituted by a phenyl, amino and methoxy groups at positions 1, 4 and 6, respectively. It has a role as an antihypotensive agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a sympathomimetic agent and an adrenergic uptake inhibitor. It is an aromatic ether, a primary arylamine and a pyridazinium ion.
IUPAC name: 6-methoxy-1-phenylpyridazin-1-ium-4-amine
SMILES: COc1cc(=[NH2+])cnn1-c1ccccc1
SELFIES: [C][O][C][=C][C][=Branch1][C][=NH2+1][C][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1
Topological polar surface area: 52.0
XLogP: 1.8
The molecule is an EpDPE obtained by formal epoxidation across the 10,11-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoate.
IUPAC name: (4Z,7Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-
Topological polar surface area: 49.8
XLogP: 5.3
The molecule is a dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an aldehyde, a diol, a secondary alcohol and a dicarboxylic acid diamide.
IUPAC name: (3R)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxytetradecanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-N-(4-methyl-1-oxopentan-2-yl)pentanediamide
SMILES: CCCCCCCCCCC[C@@H](O)CC(O)=N[C@@H](CC(=N)O)C(O)=NC(C(O)=NC(C=O)CC(C)C)[C@H](O)CC(=N)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][Branch1][P][C][Branch1][C][O][=N][C][Branch1][Ring1][C][=O][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C29H53N5O8/c1-4-5-6-7-8-9-10-11-12-13-21(36)15-26(40)33-22(16-24(30)38)28(41)34-27(23(37)17-25(31)39)29(42)32-20(18-35)14-19(2)3/h18-23,27,36-37H,4-17H2,1-3H3,(H2,30,38)(H2,31,39)(H,32,42)(H,33,40)(H,34,41)/t20?,21-,22+,23-,27?/m1/s1
Topological polar surface area: 231.0
XLogP: 1.5
The molecule is an acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 3-methylbut-2-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(3-methylbut-2-enoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)=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][Branch1][C][C][=C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 400.0
XLogP: -4.5
The molecule is the D-enantiomer ribonic acid. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a D-ribonate. It is an enantiomer of a L-ribonic acid.
IUPAC name: (2R,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid
SMILES: O=C(O)[C@H](O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1
Topological polar surface area: 118.0
XLogP: -2.7
The molecule is the isopropyl ester of prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of travoprost are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It is a pro-drug; the isopropyl ester group is hydrolysed by esterases in the cornea to the biologically active free acid, fluprostenol. It has a role as an antiglaucoma drug, an antihypertensive agent, a prodrug, an ophthalmology drug and a prostaglandin receptor agonist. It is a prostaglandins Falpha, a member of (trifluoromethyl)benzenes and an isopropyl ester. It derives from a fluprostenol.
IUPAC name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
SMILES: CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1
Topological polar surface area: 96.2
XLogP: 4.1
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of CDP-2,3-bis-(O-phytanyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-(O-phytanyl)-sn-glycerol.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2[O-])[C@H](O)[C@@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][O][C][C@@H1][Branch2][Ring2][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1
Topological polar surface area: 235.0
XLogP: 13.5
The molecule is a monomethoxyflavone that is galangin in which the hydroxy group at position 3 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.
IUPAC name: 5,7-dihydroxy-3-methoxy-2-phenylchromen-4-one
SMILES: COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O
SELFIES: [C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3
Topological polar surface area: 76.0
XLogP: 2.6
The molecule is a prostaglandin E obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin E1. It has a role as a human xenobiotic metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 13,14-dihydro-15-oxoprostaglandin E1(1-).
IUPAC name: 7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
SMILES: CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][C][C][C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1
Topological polar surface area: 91.7
XLogP: 3.1
The molecule is an epoxide that is oxirane substituted by propan-2-yl groups at positions 2 and 3 respectively (the 2R,3R-stereoisomer). It has a role as a metabolite.
IUPAC name: (2R,3R)-2,3-di(propan-2-yl)oxirane
SMILES: CC(C)[C@H]1O[C@@H]1C(C)C
SELFIES: [C][C][Branch1][C][C][C@H1][O][C@@H1][Ring1][Ring1][C][Branch1][C][C][C]
InChI: InChI=1S/C8H16O/c1-5(2)7-8(9-7)6(3)4/h5-8H,1-4H3/t7-,8-/m1/s1
Topological polar surface area: 12.5
XLogP: 2.6
The molecule is the trichloride salt of ytterbium(III). It has a role as a NMR shift reagent. It contains a ytterbium(3+).
IUPAC name: ytterbium(3+);trichloride
SMILES: [Cl-].[Cl-].[Cl-].[Yb+3]
SELFIES: [Cl-1].[Cl-1].[Cl-1].[Yb+3]
InChI: InChI=1S/3ClH.Yb/h3*1H;/q;;;+3/p-3
Topological polar surface area: 0.0
The molecule is a polyunsaturated fatty acid that is icosanoic acid having unsaturation at positions 2, 5, 8, 11, 14 and 17. It has been found in Daphnia galeata. It has a role as a Daphnia galeata metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
IUPAC name: (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(=O)O
SELFIES: [C][C][/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/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 37.3
XLogP: 5.7
The molecule is a synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures. It has a role as a platelet aggregation inhibitor and an anticoagulant. It is an organic disulfide, a macrocycle and a homodetic cyclic peptide.
IUPAC name: 2-[(3S,6S,12S,20R,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
SMILES: N=C(N)NCCCC[C@@H]1N=C(O)CCSSC[C@@H](C(=N)O)N=C(O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](CC(=O)O)N=C(O)CN=C1O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][C@@H1][N][=C][Branch1][C][O][C][C][S][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][N][=C][Ring2][Ring2][S][O]
InChI: InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1
Topological polar surface area: 377.0
XLogP: -2.4
The molecule is an enoate ester resulting from the formal condensation of the carboxy group of 11-methyldodec-2-enoic acid with the hydroxy group of ethanol. It is a fatty acid ethyl ester and an enoate ester.
IUPAC name: ethyl (Z)-11-methyldodec-2-enoate
SMILES: CCOC(=O)/C=C\CCCCCCCC(C)C
SELFIES: [C][C][O][C][=Branch1][C][=O][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C15H28O2/c1-4-17-15(16)13-11-9-7-5-6-8-10-12-14(2)3/h11,13-14H,4-10,12H2,1-3H3/b13-11-
Topological polar surface area: 26.3
XLogP: 5.8
The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as (9Z)-octadecenoyl (oleoyl). It has a role as a mouse metabolite. It derives from an oleic acid.
IUPAC name: (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-9-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-/t34-,35+/m0/s1
Topological polar surface area: 69.6
XLogP: 13.5
The molecule is an organic nitrate salt prepared from equimolar amounts of (S)-econazole and nitric acid. It contains a (S)-econazole. It is an enantiomer of a (R)-econazole nitrate.
IUPAC name: 1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
SMILES: Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1].[O][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)/t18-;/m1./s1
Topological polar surface area: 93.1
The molecule is an organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It contains a dolutegravir(1-).
IUPAC name: sodium;(3S,7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate
SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(O)=NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]
SELFIES: [C][C@@H1][C][C][O][C@H1][C][N][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][=N][Ring2][Ring1][=Branch2].[Na+1]
InChI: InChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22;/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28);/q;+1/p-1/t10-,15+;/m1./s1
Topological polar surface area: 102.0
The molecule is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl (hexadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-(hexadecanoylamino)ethyl [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN=C([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][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)46-35-37(41)36-48-49(44,45)47-34-33-40-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37,41H,3-16,19-36H2,1-2H3,(H,40,42)(H,44,45)/p-1/b18-17-/t37-/m1/s1
Topological polar surface area: 134.0
XLogP: 12.3
The molecule is a 2-hydroxyhexadecanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyhexadecanoic acid. It derives from a (R)-2-hydroxyhexadecanoic acid. It is a conjugate acid of a (R)-2-hydroxyhexadecanoyl-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] (2R)-2-hydroxyhexadecanethioate
SMILES: CCCCCCCCCCCCCC[C@@H](O)C(=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@@H1][Branch1][C][O][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/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.9