introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetyl-D-muramoyl-L-alanine.
IUPAC name: (2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate
SMILES: CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][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 a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp and a beta-(1->4)-galactotriose.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Branch1][#C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][O][C@@H1][Ring2][Ring1][#C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21?,22+,23+,24+/m1/s1
Topological polar surface area: 348.0
XLogP: -9.0
The molecule is a member of the class of xanthones that is swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol. It derives from a swertianin.
IUPAC name: 1,8-dihydroxy-2,6-dimethoxyxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=Branch2][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
Topological polar surface area: 85.2
XLogP: 2.7
The molecule is a N-methyl-L-alpha-amino acid with L-glutamic acid as the amino acid component. It has a role as a bacterial xenobiotic metabolite. It is a N-methyl-L-alpha-amino acid and a methyl-L-glutamic acid. It is a conjugate acid of a N-methyl-L-glutamate(1-).
IUPAC name: (2S)-2-(methylamino)pentanedioic acid
SMILES: CN[C@@H](CCC(=O)O)C(=O)O
SELFIES: [C][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
Topological polar surface area: 86.6
XLogP: -3.0
The molecule is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxydotriacontanoic acid, obtained by deprotonation of the carboxy group. It is an omega-hydroxy fatty acid anion, an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxydotriacontanoic acid.
IUPAC name: 32-hydroxydotriacontanoate
SMILES: O=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][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][C][C][C][O]
InChI: InChI=1S/C32H64O3/c33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)35/h33H,1-31H2,(H,34,35)/p-1
Topological polar surface area: 60.4
XLogP: 14.8
The molecule is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the methoxy group is replaced by a tert-butyl group. It is a member of phenols and an aromatic ether.
IUPAC name: 3-tert-butyl-4-methoxyphenol
SMILES: COc1ccc(O)cc1C(C)(C)C
SELFIES: [C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C11H16O2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7,12H,1-4H3
Topological polar surface area: 29.5
XLogP: 3.2
The molecule is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.
IUPAC name: (E)-3-phenyl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one
SMILES: C[C@@H]1CN(C)[C@@H](C)CN1C(=O)/C=C/c1ccccc1
SELFIES: [C][C@@H1][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14+/m0/s1
Topological polar surface area: 23.6
XLogP: 2.5
The molecule is a member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic amine and a tertiary amino compound.
IUPAC name: 3-N,3-N,6-N,6-N-tetramethylacridine-3,6-diamine
SMILES: CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=N][C][Ring1][=N][=C][Ring1][P]
InChI: InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3
Topological polar surface area: 19.4
XLogP: 3.4
The molecule is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A44 (2-) (diacid form).
IUPAC name: (1S,2S,3S,4R,8R,9R,12S)-12-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(CO)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@][Branch1][Ring1][C][O][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
Topological polar surface area: 115.0
XLogP: 0.8
The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (8-methylnonyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an (8-methylnonyl)sulfamate.
IUPAC name: 8-methylnonylsulfamic acid
SMILES: CC(C)CCCCCCCNS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C10H23NO3S/c1-10(2)8-6-4-3-5-7-9-11-15(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)
Topological polar surface area: 74.8
XLogP: 3.1
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of all-cis-icosa-8,11,14-trienoic acid. It has a role as a human metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-icosatrienoyl-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] (8Z,11Z,14Z)-icosa-8,11,14-trienethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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][=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/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.5
The molecule is an adenosine 5'-phosphate obtained by formal condensation of the hydroxy group of thiamine with the triphosphate group of ATP. It derives from an ATP and a thiamine(1+). It is a conjugate acid of an adenosine thiamine triphosphate(2-).
IUPAC name: [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2C)c(=N)[nH]1
SELFIES: [C][C][=N][C][=C][Branch2][=Branch1][#Branch1][C][N+1][=C][S][C][Branch2][Branch1][#Branch2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][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][=C][Ring2][Ring2][=Branch1][C][C][=Branch1][C][=N][NH1][Ring2][Ring2][#C]
InChI: InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17-,18-,22-/m1/s1
Topological polar surface area: 352.0
XLogP: -3.7
The molecule is a 2-oxo monocarboxylic acid that is amino(oxo)acetic acid substituted by a carbamoylamino group at the nitrogen atom. It has a role as an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid and a member of ureas. It is a conjugate acid of an oxalurate.
IUPAC name: 2-(carbamoylamino)-2-oxoacetic acid
SMILES: N=C(O)N=C(O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][=C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)
Topological polar surface area: 110.0
XLogP: -0.7
The molecule is a 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. It is an 11alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.
IUPAC name: (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
Topological polar surface area: 54.4
XLogP: 2.4
The molecule is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate.
IUPAC name: 4-hydroxybenzoic acid
SMILES: O=C(O)c1ccc(O)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
Topological polar surface area: 57.5
XLogP: 1.6
The molecule is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite.
IUPAC name: methyl (1R,11S,12R,17S)-12-[(1R)-1-ethoxycarbonyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: CCOC(=O)O[C@H](C)[C@H]1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14
SELFIES: [C][C][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][C][N][C][C][C@][C][=Branch2][Ring1][Ring1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=N][C][C@H1][Ring1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P]
InChI: InChI=1S/C23H28N2O5/c1-4-29-22(27)30-13(2)15-12-25-10-9-23-16-7-5-6-8-17(16)24-20(23)19(21(26)28-3)14(15)11-18(23)25/h5-8,13-15,18,24H,4,9-12H2,1-3H3/t13-,14+,15-,18+,23-/m1/s1
Topological polar surface area: 77.1
XLogP: 3.3
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochola-4,22-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,22-dien-24-oyl-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] (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enethioate
SMILES: C[C@H](/C=C/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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][/C][=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][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 406.0
XLogP: -0.1
The molecule is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid.
IUPAC name: (2S,3S,4R,5R,6R)-4,5-diacetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate
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](C(=O)O)[C@@H](O)[C@@H]1N=C(C)[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][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1
Topological polar surface area: 335.0
XLogP: -5.9
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of piperidines, an organofluorine compound and an aromatic ether. It is a conjugate base of a flecainide(1+).
IUPAC name: N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILES: OC(=NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
SELFIES: [O][C][=Branch1][O][=N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
Topological polar surface area: 59.6
XLogP: 3.8
The molecule is a carbamate ester resulting from the formal condensation of both carboxy groups of hexane-1,6-diylbis(methylcarbamic acid) with the hydroxy group of 3-hydroxy-1-methylpyridinium. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a muscarinic agonist. It is a pyridinium ion and a carbamate ester.
IUPAC name: (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate
SMILES: CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1
SELFIES: [C][N][Branch2][Ring1][O][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2
Topological polar surface area: 66.8
XLogP: 2.7
The molecule is a methyl glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a methyl group. It is a xylose derivative and a methyl glycoside. It derives from a beta-D-xylose.
IUPAC name: (2R,3R,4S,5R)-2-methoxyoxane-3,4,5-triol
SMILES: CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1
Topological polar surface area: 79.2
XLogP: -2.0
The molecule is an acyclic carotene having the structure of psi,psi-carotene shortened by the formal removal of a prenyl group from each end of the molecule.
IUPAC name: (4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
SMILES: CC(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
SELFIES: [C][C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C]
InChI: InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+
Topological polar surface area: 0.0
XLogP: 11.8
The molecule is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of a levobupivacaine. It is an enantiomer of a dextrobupivacaine(1+).
IUPAC name: (2S)-1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide
SMILES: CCCCN1CCCC[C@H]1C(O)=[NH+]c1c(C)cccc1C
SELFIES: [C][C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=NH1+1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1
Topological polar surface area: 33.5
XLogP: 3.4
The molecule is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant, a histamine agonist, a sedative, an alpha-adrenergic antagonist, an adrenergic uptake inhibitor, a serotonergic antagonist, a H1-receptor antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.
IUPAC name: 5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILES: CN1CCN2c3ccccc3Cc3ccccc3C2C1
SELFIES: [C][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
Topological polar surface area: 6.5
XLogP: 3.4
The molecule is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1. It derives from a myo-inositol.
IUPAC name: [(1R,2R,3S,4R,5S,6S)-2-hydroxy-3,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m1/s1
Topological polar surface area: 401.0
XLogP: -10.3