introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic heterobicyclic compound that is a lactol isolated from the entomopathogenic fungus Isaria tenuipes and exhibits antimalarial and antineoplastic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a lactol, an organochlorine compound, an organic heterobicyclic compound, an enamide, an enone, a tertiary alpha-hydroxy ketone and a secondary carboxamide. It derives from a trans-2-dodecenoic acid.
IUPAC name: (E)-N-[(2R,3S,4aS,8R,8aR)-8-chloro-2,4a-dihydroxy-5-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl]dodec-2-enamide
SMILES: CCCCCCCCC/C=C/C(O)=N[C@H]1C[C@@]2(O)C(=O)C=C[C@@H](Cl)[C@@H]2O[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][/C][Branch1][C][O][=N][C@H1][C][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][C@@H1][Branch1][C][Cl][C@@H1][Ring1][=Branch2][O][C@H1][Ring1][=N][O]
InChI: InChI=1S/C21H32ClNO5/c1-2-3-4-5-6-7-8-9-10-11-18(25)23-16-14-21(27)17(24)13-12-15(22)19(21)28-20(16)26/h10-13,15-16,19-20,26-27H,2-9,14H2,1H3,(H,23,25)/b11-10+/t15-,16+,19+,20-,21-/m1/s1
Topological polar surface area: 95.9
XLogP: 3.9
The molecule is a phosphatidylethanolamine 36:2 zwitterion in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 36:2 zwitterion. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
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][Branch2][C][O][C][=Branch1][C][=O][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][N]
InChI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-/t39-/m1/s1
Topological polar surface area: 139.0
XLogP: 13.0
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-isoleucine. It derives from a L-histidine and a L-isoleucine.
IUPAC name: (2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1
Topological polar surface area: 121.0
XLogP: -2.8
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of cis-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a cis-heme d hydroxychlorin gamma-spirolactone.
IUPAC name: 3-[(2R,17'S)-8',13'-bis(ethenyl)-17'-hydroxy-3',7',12',17'-tetramethyl-5-oxospiro[oxolane-2,18'-porphyrin-21,23-diide]-2'-yl]propanoate;iron
SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)[C@](C)(O)[C@@]41CCC(=O)O1)c(CCC(=O)[O-])c3C.[Fe]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring1][C][=C][N][=C][Branch2][Ring1][Branch2][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C@][Branch1][C][C][Branch1][C][O][C@@][Ring2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][Ring1][C].[Fe]
InChI: InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;/p-2/t33-,34+;/m0./s1
Topological polar surface area: 113.0
The molecule is a peroxol (hydroperoxide) derived from (R)-limonene. It has a role as an allergen and a hapten. It derives from a hydride of a (4R)-limonene.
IUPAC name: (4R)-2-hydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexane
SMILES: C=C(C)[C@@H]1CCC(C)C(OO)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][C][Branch1][Ring1][O][O][C][Ring1][=Branch2]
InChI: InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h8-11H,1,4-6H2,2-3H3/t8?,9-,10?/m1/s1
Topological polar surface area: 29.5
XLogP: 3.0
The molecule is the stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second). It contains a deuteron.
IUPAC name: deuterium monohydride
SMILES: [2HH]
SELFIES: [2HH1]
InChI: InChI=1S/H2/h1H/i1+1
Topological polar surface area: 0.0
XLogP: 0.0
The molecule is an organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta,gamma- to the lactone carbonyl group instead of alpha,beta-. It has a role as a muscle relaxant and a plant metabolite. It is an indole alkaloid, a delta-lactone, an organic heterotetracyclic compound and a tertiary amino compound.
IUPAC name: (1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-one
SMILES: CO[C@H]1C=CC2=CCN3CCC4=C(CC(=O)OC4)[C@]23C1
SELFIES: [C][O][C@H1][C][=C][C][=C][C][N][C][C][C][=C][Branch1][#Branch2][C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C@][Ring1][=C][Ring1][O][C][Ring2][Ring1][C]
InChI: InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1
Topological polar surface area: 38.8
XLogP: -0.2
The molecule is a member of the class of methylindoles that is 1-methylindole substituted at position 3 by a 3-(4-methylimidazol-5-yl)propanoyl group. It is a methylindole, a member of imidazoles and an aromatic ketone.
IUPAC name: 3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
SMILES: Cc1nc[nH]c1CCC(=O)c1cn(C)c2ccccc12
SELFIES: [C][C][N][=C][NH1][C][=Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C16H17N3O/c1-11-14(18-10-17-11)7-8-16(20)13-9-19(2)15-6-4-3-5-12(13)15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
Topological polar surface area: 50.7
XLogP: 2.4
The molecule is a trihydroxyflavone that is 5,7,3'-trihydroxyflavone with methoxy substituents at positions 6, 8 and 4' respectively. It has a role as a metabolite. It is a trihydroxyflavone and a trimethoxyflavone.
IUPAC name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxychromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][N][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3
Topological polar surface area: 115.0
XLogP: 2.6
The molecule is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the epsilon-nitrogen of N(alpha)-acetylated L-lysine
IUPAC name: (2S)-2-acetamido-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid
SMILES: CC(O)=N[C@@H](CCCCN=C(O)[C@@H](N)CCS)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][P][C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H23N3O4S/c1-8(16)15-10(12(18)19)4-2-3-6-14-11(17)9(13)5-7-20/h9-10,20H,2-7,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1
Topological polar surface area: 123.0
XLogP: -3.0
The molecule is a trisaccharide derivative that is cyanidin substituted at position 3 by a 6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactosyl moiety. It is a trisaccharide derivative and a xylosylgalactoside. It derives from a cyanidin cation and a trans-4-coumaric acid. It is a conjugate acid of a cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-).
IUPAC name: [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=c1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](C[O+]=C(O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc1-2
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch2][=Branch1][N][O][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][O+1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=C][Ring2][Branch1][=C][Ring2][Branch1][=Branch2]
InChI: InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1/t24-,27-,28-,30+,31-,32+,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1
Topological polar surface area: 346.0
The molecule is tetraanion of hydrogenobyrinic acid a,c-diamide It is a conjugate base of a hydrogenobyrinic acid a,c-diamide and a hydrogenobyrinic acid a,c-diamide(2-).
IUPAC name: 3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,21-hexahydrocorrin-21-ium-8-yl]propanoate
SMILES: C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=N)[O-])[C@@H]4CCC(=O)O)[C@@](C)(CC(=N)[O-])[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-]
SELFIES: [C][/C][=C][/N][=C][Branch2][#Branch1][=C][/C][=C][\N][=C][Branch2][Branch1][S][/C][Branch1][C][C][=C][\N][C@@][Branch1][C][C][Branch2][Ring1][N][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O-1][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O-1][C@@H1][Ring2][Ring2][O][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
Topological polar surface area: 341.0
XLogP: 0.2
The molecule is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybenzoic acid. It derives from a benzoyl-CoA and a salicylic acid. It is a conjugate acid of a 2-hydroxybenzoyl-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] 2-hydroxybenzenecarbothioate
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)c1ccccc1O
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][Ring1][=Branch1][O]
InChI: InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 409.0
XLogP: -3.8
The molecule is an aminoalkylpyridine that is pyridine substituted by a ethanamino group at position 2. It has a role as a metabolite and a histamine agonist. It is a primary amine and an aminoalkylpyridine. It derives from a pyridine.
IUPAC name: 2-pyridin-2-ylethanamine
SMILES: NCCc1ccccn1
SELFIES: [N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2
Topological polar surface area: 38.9
XLogP: 0.1
The molecule is an aminopentasaccharide that is 2-acetamido-D-alactitol which has been glycosylated at positions 3 and 6 by 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-beta-D-glucopyranosyl groups, respectively. It is an amino pentasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2N=C(C)O)[C@H](CO)N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][O][O][C@@H1][Branch2][=Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][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][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][O][O]
InChI: InChI=1S/C36H63N3O25/c1-10-21(48)26(53)28(55)35(58-10)64-32-20(39-13(4)46)33(61-18(8-43)31(32)63-36-29(56)27(54)24(51)17(7-42)60-36)57-9-15(47)22(49)30(14(5-40)37-11(2)44)62-34-19(38-12(3)45)25(52)23(50)16(6-41)59-34/h10,14-36,40-43,47-56H,5-9H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)/t10-,14-,15+,16+,17+,18+,19+,20+,21+,22-,23+,24-,25+,26+,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-/m0/s1
Topological polar surface area: 444.0
XLogP: -10.0
The molecule is a carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a muscarinic antagonist and a diagnostic agent. It is a carboxylic ester, a tertiary amino compound and a tertiary alcohol. It derives from a (1-hydroxycyclopentyl)phenylacetic acid and a N,N-dimethylethanolamine.
IUPAC name: 2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate
SMILES: CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
SELFIES: [C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
Topological polar surface area: 49.8
XLogP: 2.7
The molecule is a glycosylfucose consisting of an alpha-D-galactopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.
IUPAC name: (2R,3S,4S,5S,6S)-6-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
SMILES: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][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][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8-,9+,10+,11+,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is an amino acid amide that is the carboxamide of L-tryptophan. It has a role as a human metabolite. It is an amino acid amide and a tryptophan derivative. It is a conjugate base of a L-tryptophanamide(1+).
IUPAC name: (2S)-2-amino-3-(1H-indol-3-yl)propanamide
SMILES: N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12
SELFIES: [N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1
Topological polar surface area: 84.9
XLogP: 0.6
The molecule is a carbohydrate acid anion that is a trianion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid.
IUPAC name: (4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-phosphonatooxyoctanoate
SMILES: O=C([O-])C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1
Topological polar surface area: 211.0
XLogP: -4.2
The molecule is trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a N(2)-succinyl-L-glutamic acid.
IUPAC name: (2S)-2-(3-carboxylatopropanoylamino)pentanedioate
SMILES: O=C([O-])CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1
Topological polar surface area: 150.0
XLogP: 0.4
The molecule is a member of the class of phenols that is indan which has been hydroxylated at position 5. It is a member of phenols and a member of indanes.
IUPAC name: 2,3-dihydro-1H-inden-5-ol
SMILES: Oc1ccc2c(c1)CCC2
SELFIES: [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2
Topological polar surface area: 20.2
XLogP: 2.4
The molecule is a member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has a role as an antispermatogenic agent and an antineoplastic agent. It is a member of indazoles, a dichlorobenzene and a monocarboxylic acid.
IUPAC name: 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid
SMILES: O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]
InChI: InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)
Topological polar surface area: 55.1
XLogP: 4.3
The molecule is a squalene triterpenoid obtained by epoxidation accross the 2,3- and 22,23-double bonds of squalene. It has a role as a plant metabolite. It is an epoxide and a squalene triterpenoid.
IUPAC name: (3S)-3-[(3E,7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,12,16-tetramethyloctadeca-3,7,11,15-tetraenyl]-2,2-dimethyloxirane
SMILES: C/C(=C\CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CC/C=C(\C)CC[C@@H]1OC1(C)C
SELFIES: [C][/C][=Branch2][Ring1][O][=C][\C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C@@H1][O][C][Ring1][Ring1][Branch1][C][C][C][C][C][/C][=C][Branch1][C][\C][C][C][C@@H1][O][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C30H50O2/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+/t27-,28-/m0/s1
Topological polar surface area: 25.1
XLogP: 9.0
The molecule is a selenocysteinate(1-). It is a conjugate base of a D-selenocysteine. It is a conjugate acid of a D-selenocysteinate(2-). It is an enantiomer of a L-selenocysteinate(1-).
SMILES: N[C@H](C[Se])C(=O)[O-]
SELFIES: [N][C@H1][Branch1][Ring1][C][Se][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/p-1/t2-/m1/s1
Topological polar surface area: 66.2
The molecule is a ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7. It is a conjugate acid of a (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate.
IUPAC name: (4R,5S,6S)-4,5,6-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid
SMILES: O=C(O)C1C[C@@H](O)[C@H](O)[C@](O)(COP(=O)(O)O)O1
SELFIES: [O][=C][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@][Branch1][C][O][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][#C]
InChI: InChI=1S/C7H13O10P/c8-3-1-4(6(10)11)17-7(12,5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4?,5+,7+/m1/s1
Topological polar surface area: 174.0
XLogP: -3.9
The molecule is a member of the class of pyrazolopyrimidines that is pyrazophos in which the the thiophosphate group has been hydrolysed to the corresponding hydroxy group. The active fungicide of the profungicide pyrazophos. It has a role as an antifungal agrochemical, an insecticide, a phospholipid biosynthesis inhibitor and a fungicide. It is an ethyl ester, a pyrazolopyrimidine and an organic hydroxy compound.
IUPAC name: ethyl 5-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILES: CCOC(=O)c1cn2nc(O)cc2nc1C
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][N][N][=C][Branch1][C][O][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C]
InChI: InChI=1S/C10H11N3O3/c1-3-16-10(15)7-5-13-8(11-6(7)2)4-9(14)12-13/h4-5H,3H2,1-2H3,(H,12,14)
Topological polar surface area: 71.0
XLogP: 0.1