introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position. It is a deoxyketohexose and a deoxyglucose.
IUPAC name: (4S,5R)-4,5,6-trihydroxy-2-oxohexanal
SMILES: O=CC(=O)C[C@H](O)[C@H](O)CO
SELFIES: [O][=C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1
Topological polar surface area: 94.8
XLogP: -2.4
The molecule is an organic thiophosphate that is the diethyl ester of S-[2-(ethylsulfanyl)ethyl] dihydrogen phosphorodithioate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide.
IUPAC name: diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-lambda5-phosphane
SMILES: CCOP(=S)(OCC)SCCSCC
SELFIES: [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][C][S][C][C]
InChI: InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3
Topological polar surface area: 101.0
XLogP: 4.0
The molecule is a tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings. It has a role as a chelator.
IUPAC name: 2,6-dipyridin-2-ylpyridine
SMILES: c1ccc(-c2cccc(-c3ccccn3)n2)nc1
SELFIES: [C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N][N][=C][Ring2][Ring1][C]
InChI: InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
Topological polar surface area: 38.7
XLogP: 2.4
The molecule is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a dicarboxylic acid, a dipeptide, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).
IUPAC name: (4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=CC=C[C@H](SC[C@H](N)C(O)=NCC(=O)O)[C@H](O)C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][C][=C][C@H1][Branch2][Ring1][C][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H40N2O7S/c1-2-3-9-14-21(30)15-10-6-4-5-7-12-17-24(23(31)16-11-8-13-18-25(32)33)37-20-22(28)27(36)29-19-26(34)35/h3-12,15,17,21-24,30-31H,2,13-14,16,18-20,28H2,1H3,(H,29,36)(H,32,33)(H,34,35)/b6-4-,7-5?,9-3-,11-8-,15-10+,17-12?/t21-,22-,23+,24-/m0/s1
Topological polar surface area: 196.0
XLogP: 0.1
The molecule is a monocarboxylic acid amide. It has a role as an antiparkinson drug, a serotonergic agonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergoline.
IUPAC name: 3-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
SMILES: CCN(CC)C(O)=N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][O][=N][C@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P]
InChI: InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
Topological polar surface area: 51.4
XLogP: 2.7
The molecule is a scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-scalarin.
IUPAC name: (5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
SMILES: C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5COC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12
SELFIES: [C][C@@][Branch1][Ring1][C][O][C][C][C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][C][C@H1][Ring1][O][C@][Ring1][S][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)17(22)8-11-24(3)18-7-6-15-16(13-29-21(15)28)25(18,4)20(27)12-19(23)24/h6,16-20,26-27H,5,7-14H2,1-4H3/t16-,17-,18-,19+,20+,22-,23-,24-,25+/m0/s1
Topological polar surface area: 66.8
XLogP: 4.8
The molecule is a bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is a bornane monoterpenoid and a carbobicyclic compound.
IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILES: CC12CCC(C(=O)C1=O)C2(C)C
SELFIES: [C][C][C][C][C][Branch1][=Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][=O][C][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3
Topological polar surface area: 34.1
XLogP: 1.5
The molecule is a prenylnaphthoquinone obtained by hydroxylation of one of the terminal methyl groups of menaquinone-4. It has a role as a human metabolite. It is a prenylnaphthoquinone and a primary alcohol. It derives from a menatetrenone.
IUPAC name: 2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-methylnaphthalene-1,4-dione
SMILES: CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)C(=O)c2ccccc2C1=O
SELFIES: [C][C][=C][Branch2][Ring1][=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][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+
Topological polar surface area: 54.4
XLogP: 8.1
The molecule is a monocarboxylic acid amide that is a broad-spectrum antibiotic produced by Streptomyces lydicus. It has a role as an antimicrobial agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a bacterial metabolite. It is a monocarboxylic acid amide, an enol, a pyrrolidinone, a N-glycosyl compound, a bridged compound, a cyclic ketal, a spiro-epoxide and an organic heterobicyclic compound.
IUPAC name: (2S)-2-[(2S,4E)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N-methylpropanamide
SMILES: CN=C(O)[C@@H](C)[C@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1
SELFIES: [C][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][=Branch1][C][=O][/C][=Branch2][Ring2][#Branch1][=C][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C@H1][O][C@@][Branch1][C][C][O][C@H1][Branch1][#Branch2][C][=C][C@@][Ring1][#Branch1][C][O][Ring1][Ring1][C@@H1][Ring1][N][C][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C@@H1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][Branch2]
InChI: InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1
Topological polar surface area: 147.0
XLogP: 3.1
The molecule is a mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is a mancude organic heterobicyclic parent, a member of quinazolines, an azaarene and an ortho-fused heteroarene.
IUPAC name: quinazoline
SMILES: c1ccc2ncncc2c1
SELFIES: [C][=C][C][=C][N][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
Topological polar surface area: 25.8
XLogP: 1.0
The molecule is a phosphatidylserine 34:2 that is the conjugate base of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=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][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@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1
Topological polar surface area: 179.0
XLogP: 9.9
The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of minocycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an a tetracycline zwittterion. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline.
IUPAC name: (4S,4aS,5aR,12aR)-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate
SMILES: CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=N)O)=C(O)[C@@]3(O)C(=O)C1=C2O
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C@H1][C][C@H1][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Ring1][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
Topological polar surface area: 169.0
XLogP: -0.5
The molecule is a dipeptide formed from L-lysine and L-aspartic acid residues. It has a role as a metabolite. It derives from a L-lysine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanedioic acid
SMILES: NCCCC[C@H](N)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [N][C][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(16)13-7(10(17)18)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1
Topological polar surface area: 156.0
XLogP: -6.6
The molecule is a hydrate that is the monohydrate form of anhydrous tenovir. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a tenofovir (anhydrous).
IUPAC name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;hydrate
SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O
SELFIES: [C][C@H1][Branch2][Ring1][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][P][=Branch1][C][=O][Branch1][C][O][O].[O]
InChI: InChI=1S/C9H14N5O4P.H2O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H2/t6-;/m1./s1
Topological polar surface area: 137.0
The molecule is the methanesulfonate trihydrate salt of ziprasidone. It is a hydrate and a methanesulfonate salt. It contains a ziprasidone.
IUPAC name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;methanesulfonic acid;trihydrate
SMILES: CS(=O)(=O)O.O.O.O.OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O].[O].[O].[O].[O][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][O]
InChI: InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2
Topological polar surface area: 143.0
The molecule is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf moiety. It is an O(4)-glycosyl-L-hydroxyproline, a monosaccharide derivative, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It derives from a cis-4-hydroxy-L-proline. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp zwitterion.
IUPAC name: (2S,4S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidine-2-carboxylic acid
SMILES: O=C(O)[C@@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)CN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C@H1][Branch1][P][O][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][N][Ring1][#C]
InChI: InChI=1S/C10H17NO7/c12-3-6-7(13)8(14)10(18-6)17-4-1-5(9(15)16)11-2-4/h4-8,10-14H,1-3H2,(H,15,16)/t4-,5-,6-,7-,8+,10-/m0/s1
Topological polar surface area: 129.0
XLogP: -4.3
The molecule is a 3-hydroxy fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetradecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxytetradecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCC(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][Branch1][C][O][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/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23?,24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 421.0
XLogP: -1.1
The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an antinematodal drug.
IUPAC name: 1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
SMILES: CCCSP(=O)(OCC)SCCC
SELFIES: [C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][S][C][C][C]
InChI: InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3
Topological polar surface area: 76.9
XLogP: 3.6
The molecule is a hydrate that is the monohydrate form of metoclopramide monohydrochloride. It has a role as a gastrointestinal drug, a dopaminergic antagonist and an antiemetic. It is a hydrate and a hydrochloride. It contains a metoclopramide(1+).
IUPAC name: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrate;hydrochloride
SMILES: CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC.Cl.O
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C].[Cl].[O]
InChI: InChI=1S/C14H22ClN3O2.ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H;1H2
Topological polar surface area: 68.6
The molecule is an alkene that is 1-hexene substituted by an ethyl group at position 4. It has a role as a metabolite. It derives from a hydride of a 1-hexene.
IUPAC name: 4-ethylhex-1-ene
SMILES: C=CCC(CC)CC
SELFIES: [C][=C][C][C][Branch1][Ring1][C][C][C][C]
InChI: InChI=1S/C8H16/c1-4-7-8(5-2)6-3/h4,8H,1,5-7H2,2-3H3
Topological polar surface area: 0.0
XLogP: 3.7
The molecule is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite and an antifungal agent. It is a lactone, an olefinic compound, an oligosaccharide sulfate, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of a lanostane.
IUPAC name: [(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl] hydrogen sulfate
SMILES: C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]31
SELFIES: [C][=C][Branch1][C][C][C][C][C][C@][Branch1][C][C][O][C][=Branch1][C][=O][C@][C][C][=C][C@@H1][Branch2][Branch2][#Branch2][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][#Branch1][C][O][C@@H1][O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch1][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C][C][C@][Ring2][Branch1][=Branch2][Ring2][Branch1][Branch1][C][C@][Ring2][Branch1][=C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Ring2][=Branch1][Ring1][Ring2][=Branch1][Branch2]
InChI: InChI=1S/C53H82O24S/c1-23(2)11-10-16-52(8)43-27(55)19-51(7)26-12-13-31-49(4,5)32(15-17-50(31,6)25(26)14-18-53(43,51)48(63)76-52)72-47-42(34(58)30(22-69-47)77-78(64,65)66)75-45-36(60)35(59)39(24(3)70-45)73-44-37(61)40(28(56)21-68-44)74-46-38(62)41(67-9)33(57)29(20-54)71-46/h14,24,26,28-47,54,56-62H,1,10-13,15-22H2,2-9H3,(H,64,65,66)/t24-,26-,28-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,50-,51+,52+,53-/m1/s1
Topological polar surface area: 360.0
XLogP: 0.2
The molecule is an ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 28:0 and an ultra-long-chain primary fatty alcohol. It derives from a hydride of an octacosane.
IUPAC name: octacosan-1-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
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][C][C][C][C][O]
InChI: InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3
Topological polar surface area: 20.2
XLogP: 13.8
The molecule is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid and a 17-oxo steroid. It derives from a hydride of an estrane.
IUPAC name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.1
The molecule is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is a purine ribonucleoside and a thiopurine.
IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
SMILES: CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 139.0
XLogP: 0.1
The molecule is a 17-oxo steroid that is 5alpha-androstan-17-one substituted by a beta-hydroxy group at positions 3 and an alpha-hydroxy group at position 7. It is a 17-oxo steroid, a 3beta-hydroxy steroid and a 7alpha-hydroxy steroid.
IUPAC name: (3S,5R,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Ring1][N][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1
Topological polar surface area: 57.5
XLogP: 2.3
The molecule is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted substituted at position 5 by a methoxymethyl group and at position 2 by a 4,5-dihydro-1H-imidazol-2-yl group, that in turn is substituted by isopropyl, methyl, and oxo groups at positions 4, 4, and 5, respectively. It is a pyridinemonocarboxylic acid, an ether, an imidazolone and a member of imidazolines.
IUPAC name: 5-(methoxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
SMILES: COCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1
SELFIES: [C][O][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/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
Topological polar surface area: 101.0
XLogP: 0.9