introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cationic fluorescent dye derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an iminium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
IUPAC name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-4-methylanilino]acetate
SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(-c2c3cc4c5c(c3[o+]c3c6c7c(cc23)CCCN7CCC6)CCCN5CCC4)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][O][C][=C][C][Branch2][Branch1][C][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][Ring1][=Branch1][=O+1][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][C][C][N][Ring1][Branch2][C][C][C][Ring1][N][C][C][C][N][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring2][C][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O][C][C][=Branch1][C][=O][O][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C60H67N4O19/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3/q+1
Topological polar surface area: 251.0
XLogP: 6.6
The molecule is a dicarboxylic acid monoanion that is the conjugate base of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid monoanion and a glutarate. It is a conjugate base of a glutaric acid. It is a conjugate acid of a glutarate(2-).
IUPAC name: 5-hydroxy-5-oxopentanoate
SMILES: O=C([O-])CCCC(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1
Topological polar surface area: 77.4
XLogP: 0.4
The molecule is an acyl monophosphate where the acyl groups is butanoyl. It is a conjugate acid of a butanoyl phosphate(2-).
IUPAC name: phosphono butanoate
SMILES: CCCC(=O)OP(=O)(O)O
SELFIES: [C][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
Topological polar surface area: 83.8
XLogP: -0.7
The molecule is a phytoceramide compound having a hexadecanoyl group attached to the nitrogen atom. It is a N-acylphytosphingosine and a N-palmitoyl-sphingoid base.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [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@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32+,34-/m0/s1
Topological polar surface area: 89.8
XLogP: 12.2
The molecule is a monocarboxylic acid anion that is the conjugate base of 6-formamidopenicillanic acid, formed by proton loss from the carboxy group. It is a penamcarboxylate and a monocarboxylic acid anion. It is a conjugate base of a 6-formamidopenicillanic acid.
IUPAC name: (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: CC1(C)S[C@@H]2[C@H](N=C[O-])C(=O)N2[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][Ring2][N][=C][O-1][C][=Branch1][C][=O][N][Ring1][Branch2][C@H1][Ring1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/p-1/t4-,5+,7-/m1/s1
Topological polar surface area: 115.0
XLogP: 1.1
The molecule is erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat. It has a role as a vasodilator agent and an explosive. It derives from an erythritol.
IUPAC name: [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
SMILES: O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
SELFIES: [O][=N+1][Branch1][C][O-1][O][C][C@H1][Branch1][#Branch1][O][N+1][=Branch1][C][=O][O-1][C@@H1][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+
Topological polar surface area: 220.0
XLogP: 1.4
The molecule is a monounsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate OH groups of erucoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an erucoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(Z)-docos-13-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=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][C][C][C][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/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b12-11-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 400.0
XLogP: 3.7
The molecule is a compound of beryllium (+2 oxidation state) and chloride in the ratio 1:2. It has a role as a carcinogenic agent and a genotoxin. It is a beryllium molecular entity and an inorganic chloride.
IUPAC name: beryllium;dichloride
SMILES: [Be+2].[Cl-].[Cl-]
SELFIES: [Be+2].[Cl-1].[Cl-1]
InChI: InChI=1S/Be.2ClH/h;2*1H/q+2;;/p-2
Topological polar surface area: 0.0
The molecule is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 2beta-position. It has a role as a human metabolite and a rat metabolite. It is a 2-hydroxytestosterone and a secondary alpha-hydroxy ketone.
IUPAC name: (2S,8R,9S,10R,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C@@][Ring1][Branch2][Ring1][N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 57.5
XLogP: 2.8
The molecule is a oxodocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate.
IUPAC name: (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosa-4,8,10,13,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+
Topological polar surface area: 54.4
XLogP: 5.0
The molecule is a heptaketide that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2 and four hydroxy substituents at positions 2, 5, 6 and 8. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols and a heptaketide.
IUPAC name: 2,5,6,8-tetrahydroxy-2-methyl-3H-benzo[g]chromen-4-one
SMILES: CC1(O)CC(=O)c2c(cc3cc(O)cc(O)c3c2O)O1
SELFIES: [C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][N][O][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3
Topological polar surface area: 107.0
XLogP: 1.8
The molecule is an anionic phospholipid that is the conjugate base of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-).
IUPAC name: [(2R)-2,3-dihydroxypropyl] [(2R)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@H](O)CO
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][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m1/s1
Topological polar surface area: 146.0
XLogP: 4.3
The molecule is a carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol. It has a role as an acaricide. It derives from a carbazic acid. It derives from a hydride of a biphenyl.
IUPAC name: propan-2-yl N-(2-methoxy-5-phenylanilino)carbamate
SMILES: COc1ccc(-c2ccccc2)cc1NN=C(O)OC(C)C
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][N][=C][Branch1][C][O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)
Topological polar surface area: 59.6
XLogP: 4.2
The molecule is a terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a plant metabolite.
IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
SMILES: CC1=CCC(C(C)(C)O)CC1
SELFIES: [C][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2]
InChI: InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
Topological polar surface area: 20.2
XLogP: 1.8
The molecule is a guanidinium ion obtained by protonation of the guanidino as well as the primary and secondary amino functions of N(1)-aminopropylagmatine; major species at pH 7.3. It is a conjugate acid of a N(1)-aminoaminopropylagmatine.
IUPAC name: 3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium
SMILES: [NH2+]=C([NH3+])NCCCCNCCC[NH3+]
SELFIES: [NH2+1][=C][Branch1][C][NH3+1][N][C][C][C][C][N][C][C][C][NH3+1]
InChI: InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3
Topological polar surface area: 110.0
XLogP: -1.6
The molecule is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboxylic acid monoamide and a sulfonamide antibiotic. It derives from a phthalic acid.
IUPAC name: 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid
SMILES: O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C]
InChI: InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
Topological polar surface area: 162.0
XLogP: 1.1
The molecule is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a benzothiazolium ion.
IUPAC name: 4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
SMILES: CCN1C(=CC=CC=C2C=CC(=[N+](C)C)C=C2)Sc2ccccc21
SELFIES: [C][C][N][C][=Branch2][Ring1][Ring2][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C21H23N2S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3/h5-16H,4H2,1-3H3/q+1
Topological polar surface area: 35.4
XLogP: 5.9
The molecule is the 2-amino derivative of muconic acid. It has a role as a mouse metabolite. It derives from a muconic acid. It is a conjugate acid of a 2-aminomuconate(2-) and a 2-ammoniomuconate(1-).
IUPAC name: (2Z,4E)-2-aminohexa-2,4-dienedioic acid
SMILES: N/C(=C\C=C\C(=O)O)C(=O)O
SELFIES: [N][/C][=Branch1][=Branch2][=C][\C][=C][\C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-
Topological polar surface area: 101.0
XLogP: -0.3
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)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][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][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]
InChI: InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,37,41-42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-,24-22-,30-28-,37-35-/t41-,42+/m1/s1
Topological polar surface area: 155.0
XLogP: 10.7
The molecule is the anion of 3-fluoropyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-fluoropyruvic acid.
IUPAC name: 3-fluoro-2-oxopropanoate
SMILES: O=C([O-])C(=O)CF
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][F]
InChI: InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1
Topological polar surface area: 57.2
XLogP: 0.7
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by p-hydroxybenzyl groups.
IUPAC name: 3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILES: OC1=NC(Cc2ccc(O)cc2)C(O)=NC1Cc1ccc(O)cc1
SELFIES: [O][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][Ring1][#C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)
Topological polar surface area: 98.7
XLogP: 2.0
The molecule is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid. It derives from a (S)-malic acid and a butyryl-CoA. It is a conjugate acid of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-).
IUPAC name: (2S)-4-[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]-2-hydroxy-4-oxobutanoic 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@H](O)C(=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@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19-,23+/m0/s1
Topological polar surface area: 447.0
XLogP: -6.8
The molecule is a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate resulting from the deprotonation of all three carboxy groups of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; the major species at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid.
IUPAC name: (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylate
SMILES: O=C([O-])C[C@@](O)(CC(=O)C(=O)[O-])C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C@@][Branch1][C][O][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t7-/m0/s1
Topological polar surface area: 158.0
XLogP: -0.2
The molecule is an Aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted by a methoxycarbonyl group at position 3 and by an acetoxy group at position 20. It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heteropentacyclic compound, an acetate ester, a methyl ester, a tertiary amino compound and an enamine. It is a conjugate base of a (-)-echitovenine(1+).
IUPAC name: methyl (1R,12R,19R)-12-(1-acetyloxyethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CCC[C@@](C(C)OC(C)=O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C][C][C@@][Branch1][O][C][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][Branch2][C@H1][Ring1][=N][Ring1][S]
InChI: InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/t14?,21-,22-,23-/m0/s1
Topological polar surface area: 67.9
XLogP: 2.9
The molecule is a nucleotide-sugar oxoanion that is the trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine.
IUPAC name: (2R)-2-[[(2S)-2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(2S)-6-[[(2S)-2-azaniumylpropanoyl]amino]-1-[[(2R)-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC([O-])=N[C@@H](CCCCN=C(O)[C@H](C)N)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][S][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#C][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-3/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1
Topological polar surface area: 578.0
XLogP: -9.5