introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a tetrol, a cyclic terpene ketone and a pentacyclic triterpenoid.
IUPAC name: (1R,3S,3aR,5aR,7aR,9S,11aS,12R,13aR,13bR)-1,9,12-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,7,7a,9,10,11,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-6-one
SMILES: CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)C3=C([C@H](O)C[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C@H1][C@@][Ring1][=Branch1][Branch1][Ring1][C][O][C][C][C@@][Branch1][C][C][C][=C][Branch1][N][C@H1][Branch1][C][O][C][C@][Ring1][=C][Ring1][Branch2][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C30H48O5/c1-16(2)17-12-19(33)25-29(7)14-20(34)23-24(28(29,6)10-11-30(17,25)15-31)18(32)13-21-26(3,4)22(35)8-9-27(21,23)5/h16-17,19-22,25,31,33-35H,8-15H2,1-7H3/t17-,19+,20+,21-,22-,25+,27-,28-,29+,30+/m0/s1
Topological polar surface area: 98.0
XLogP: 3.7
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,8R)-8-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#2, ascr#4, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,8R)-8-hydroxynon-2-enoic acid. It is a conjugate acid of an ascr#3(1-).
IUPAC name: (E,8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid
SMILES: C[C@H](CCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][N][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C15H26O6/c1-10(7-5-3-4-6-8-14(18)19)20-15-13(17)9-12(16)11(2)21-15/h6,8,10-13,15-17H,3-5,7,9H2,1-2H3,(H,18,19)/b8-6+/t10-,11+,12-,13-,15-/m1/s1
Topological polar surface area: 96.2
XLogP: 1.4
The molecule is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-alpha-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-muramoyl-L-alanine.
IUPAC name: (2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@H](C)C(O)=N[C@@H](C)C(=O)O)[C@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring1][Ring2][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-1/t5-,6+,8+,9+,10+,11+,14-/m0/s1
Topological polar surface area: 178.0
XLogP: -1.7
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl phosphate.
IUPAC name: [5-(azaniumylmethyl)furan-3-yl]methyl phosphate
SMILES: NCc1cc(COP(=O)([O-])O)co1
SELFIES: [N][C][C][=C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][=C][O][Ring1][O]
InChI: InChI=1S/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)/p-1
Topological polar surface area: 113.0
XLogP: -4.5
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypalmitic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxypalmitic acid. It is a conjugate acid of a (R)-3-hydroxypalmitoyl-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] (3R)-3-hydroxyhexadecanethioate
SMILES: CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.3
The molecule is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3. It has a role as a bacterial metabolite. It is a hydroxybenzaldehyde and a substituted aniline.
IUPAC name: 3-amino-4-hydroxybenzaldehyde
SMILES: Nc1cc(C=O)ccc1O
SELFIES: [N][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2
Topological polar surface area: 63.3
XLogP: 0.6
The molecule is a secondary aliphatic ammonium ion obtained by protonation of both amino groups of piperazine. It is a conjugate acid of a piperazine.
IUPAC name: piperazine-1,4-diium
SMILES: C1C[NH2+]CC[NH2+]1
SELFIES: [C][C][NH2+1][C][C][NH2+1][Ring1][=Branch1]
InChI: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+2
Topological polar surface area: 33.2
XLogP: -1.5
The molecule is conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole.
IUPAC name: [(2R,3S,4R)-5-(4-amino-1H-imidazol-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1cncn1C1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=C][N][=C][N][Ring1][Branch1][C][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]
InChI: InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8?/m1/s1
Topological polar surface area: 168.0
XLogP: -3.6
The molecule is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. It has a role as an adrenergic uptake inhibitor, an antidepressant, an environmental contaminant, a xenobiotic and a tropomyosin-related kinase B receptor agonist. It is a tertiary amine and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.
IUPAC name: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILES: CN(C)CCC=C1c2ccccc2CCc2ccccc21
SELFIES: [C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
InChI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
Topological polar surface area: 3.2
XLogP: 5.0
The molecule is an organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1. It has a role as a dye. It is a member of 2-benzofurans, an organobromine compound, an organosulfonic acid and a member of phenols. It derives from a 2-benzofuran-1(3H)-one. It is a conjugate acid of a bromosulfophthalein(2-).
IUPAC name: 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid
SMILES: O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21
SELFIES: [O][=C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring2][Ring2][Ring1]
InChI: InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)
Topological polar surface area: 192.0
XLogP: 5.2
The molecule is a member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols.
IUPAC name: 4-(hydroxymethyl)-2,6-dimethoxyphenol
SMILES: COc1cc(CO)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3
Topological polar surface area: 58.9
XLogP: 0.6
The molecule is a scyllo-inositol phosphate that is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol carrying a single phospho substituent at position 6. It derives from a scyllo-inositol. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate dizwitterion.
IUPAC name: [(1S,2R,3S,4S,5R,6S)-4-amino-2-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl] dihydrogen phosphate
SMILES: N=C(N)N[C@@H]1[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O
SELFIES: [N][=C][Branch1][C][N][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1
Topological polar surface area: 218.0
XLogP: -8.2
The molecule is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the presence of a beta-OH at C-9 (gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
IUPAC name: (1R,2R,5S,7S,8R,9S,10R,11S,12S)-5,7,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C@@H1][Branch1][C][O][C@][C][C@@][Ring1][=Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)5-3-9(18)19-6-4-10(20)16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,16-,17+,18-,19-/m1/s1
Topological polar surface area: 124.0
XLogP: -0.9
The molecule is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
IUPAC name: [(2S)-2-octadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
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][Ring2][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][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][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41-,44-,45+,46+,47+,48-,49-,50-,51-/m1/s1
Topological polar surface area: 231.0
XLogP: 12.5
The molecule is a phenolate anion that is the conjugate base of desertorin A, obtained by deprotonation of 7-hydroxy group of desertorin A. It is the major microspecies at pH 7.3. It is a conjugate base of a desertorin A.
IUPAC name: 6-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-8-yl)-4-methoxy-5-methyl-2-oxochromen-7-olate
SMILES: COc1cc(=O)oc2cc(O)c(-c3c([O-])cc(C)c4c(OC)cc(=O)oc34)c(C)c12
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][=C][Branch1][C][O-1][C][=C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][#C][=Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C22H18O8/c1-9-5-11(23)21(22-18(9)13(27-3)7-17(26)30-22)19-10(2)20-14(28-4)8-16(25)29-15(20)6-12(19)24/h5-8,23-24H,1-4H3/p-1
Topological polar surface area: 114.0
XLogP: 3.6
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxypalmitoyl-CoA. It is a conjugate base of a 2-hydroxyhexadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyhexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCC(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][Branch1][C][O][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/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)/p-4/t25?,26-,29-,30-,31+,35-/m1/s1
Topological polar surface area: 421.0
XLogP: 0.6
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-).
IUPAC name: [(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)/t40-,41?,42+,44-,45+,46-,47?,48-,49+,50+,51+,52+,53+,54-,55+,56-,57?,58+,59+,60-/m0/s1
Topological polar surface area: 442.0
XLogP: 6.8
The molecule is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol.
IUPAC name: [(2R)-2,3-di(octanoyloxy)propyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/p-1/t17-,20?,21-,22+,23-,24-,25?/m1/s1
Topological polar surface area: 212.0
XLogP: 1.5
The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.
IUPAC name: 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
SMILES: CCC1(c2ccccc2)C(O)=NC(=O)N=C1O
SELFIES: [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][=C][O]
InChI: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
Topological polar surface area: 75.3
XLogP: 1.5
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-dodecenedioic acid. It derives from a traumatic acid. It is a conjugate acid of a trans-2-dodecenedioyl-CoA(5-).
IUPAC name: (E)-12-[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]ethylsulfanyl]-12-oxododec-10-enoic acid
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/CCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C33H54N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h10,12,19-21,26-28,32,45-46H,3-9,11,13-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/b12-10+/t21-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 426.0
XLogP: -2.4
The molecule is a steroid sulfate which is 16-hydroxystigmastane-2,3-diyl disulfonic acid that is substituted by a acetyloxy group at position 15 and by butanoyloxy groups at positions 22 and 23. It has a role as a HIV-1 reverse transcriptase inhibitor and a metabolite. It is a steroid sulfate, a 16beta-hydroxy steroid, an acetate ester and a butyrate ester. It is a conjugate acid of a clathsterol(2-). It derives from a hydride of a stigmastane.
IUPAC name: [(2S)-2-[(2S,3S,8R,9S,10S,13R,14S,15R,16R,17R)-15-acetyloxy-16-hydroxy-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-butanoyloxy-5-ethyl-6-methylheptan-3-yl] butanoate
SMILES: CCCC(=O)OC(C(CC)C(C)C)C(OC(=O)CCC)[C@@H](C)[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@H]2[C@@H]3CCC4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][Branch1][O][C][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][C][C][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@@][Ring2][Ring1][=Branch2][Ring2][Ring1][P][C]
InChI: InChI=1S/C39H66O15S2/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49)/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1
Topological polar surface area: 243.0
XLogP: 7.0
The molecule is a benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist, an adrenergic antagonist, a histamine antagonist, a muscarinic antagonist, a second generation antipsychotic, a GABA antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a benzodiazepine, a N-methylpiperazine, a N-arylpiperazine and an organochlorine compound.
IUPAC name: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
SELFIES: [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
Topological polar surface area: 30.9
XLogP: 3.1