introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the furanose form of D-fructuronic acid. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranuronate.
IUPAC name: (2S,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
SMILES: O=C(O)[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6?/m1/s1
Topological polar surface area: 127.0
XLogP: -2.0
The molecule is a propanal having an amino substituent at the 3-position It is an omega-aminoaldehyde and a member of propanals. It is a conjugate base of a 3-ammoniopropanal.
IUPAC name: 3-aminopropanal
SMILES: NCCC=O
SELFIES: [N][C][C][C][=O]
InChI: InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2
Topological polar surface area: 43.1
XLogP: -1.3
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(C)=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-20-23(31-22(2)25)21-30-32(26,27)29-19-17-24/h23H,3-21,24H2,1-2H3,(H,26,27)/t23-/m1/s1
Topological polar surface area: 117.0
XLogP: 3.3
The molecule is a nitrile that acts as an L-type calcium channel blocker. It has a role as a calcium channel blocker, an anti-arrhythmia drug and a vasodilator agent. It is an aromatic ether, a nitrile and a tertiary amino compound.
IUPAC name: 2-(3,4-dimethoxyphenyl)-5-[2-(3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
SMILES: COc1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3
Topological polar surface area: 54.7
XLogP: 3.8
The molecule is a member of the class of isoflavans that is isoflavan with hydroxy substituents at positions 4, 7 and 4' and a methoxy group at position 2 (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene and a member of hydroxyisoflavans.
IUPAC name: (3R,4S)-3-(4-hydroxy-2-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol
SMILES: COc1cc(O)ccc1[C@@H]1COc2cc(O)ccc2[C@H]1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][O]
InChI: InChI=1S/C16H16O5/c1-20-14-6-9(17)2-4-11(14)13-8-21-15-7-10(18)3-5-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m0/s1
Topological polar surface area: 79.2
XLogP: 1.8
The molecule is the 3-beta-D-glucuronide of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an estrone. It is a conjugate acid of an estrone 3-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][C][C][Ring2][Ring1][=C][=O]
InChI: InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
Topological polar surface area: 134.0
XLogP: 1.6
The molecule is a hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a hexahydroxyflavone. It is a conjugate acid of a gossypetin-3-olate and a gossypetin(1-).
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
Topological polar surface area: 148.0
XLogP: 1.8
The molecule is a 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca. It has a role as a plant metabolite. It is a 1-(1-methylpyrrolidin-2-yl)acetone and a pyrrolidine alkaloid. It is an enantiomer of a (-)-hygrine.
IUPAC name: 1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
SMILES: CC(=O)C[C@H]1CCCN1C
SELFIES: [C][C][=Branch1][C][=O][C][C@H1][C][C][C][N][Ring1][Branch1][C]
InChI: InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1
Topological polar surface area: 20.3
XLogP: 0.5
The molecule is a glucosaminylphosphodolichol. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetyl-D-glucosaminyldiphosphodolichol(2-).
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1
Topological polar surface area: 201.0
XLogP: 5.0
The molecule is a tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It is a tautomer of a L-alanyl-L-prolylglycine zwitterion.
IUPAC name: 2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILES: C[C@H](N)C(=O)N1CCC[C@H]1C(O)=NCC(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O4/c1-6(11)10(17)13-4-2-3-7(13)9(16)12-5-8(14)15/h6-7H,2-5,11H2,1H3,(H,12,16)(H,14,15)/t6-,7-/m0/s1
Topological polar surface area: 113.0
XLogP: -3.4
The molecule is a member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties. It has a role as a phytotoxin and an antifungal agent. It is a syringomycin and a lipopeptide antibiotic.
IUPAC name: (2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydodecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
SMILES: C/C=C1\N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](CCN)N=C(O)[C@H](CCN)N=C(O)[C@@H](CO)N=C(O)[C@@H](N=C(O)C[C@H](O)CCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)N=C(O)[C@H]([C@H](O)C(=O)O)N=C1O
SELFIES: [C][/C][=C][\N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][Ring2][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][Ring2][C][C][N][N][=C][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][Cl][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C@H1][Branch1][C][O][C][=Branch1][C][=O][O][N][=C][Ring2][#Branch1][C][O]
InChI: InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4-/t30-,32+,33-,34+,35+,36-,37+,38-,40+,41+,42+/m1/s1
Topological polar surface area: 523.0
XLogP: -2.9
The molecule is dianion of 3,8'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,8'-biflaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,7,2'-triolate.
IUPAC name: 2-(2,5-dihydroxy-4-oxido-7,8-dioxonaphthalen-1-yl)-6,8-dihydroxy-3,4-dioxonaphthalen-1-olate
SMILES: O=C1C=C(O)c2c(O)cc(O)c(C3=C(O)c4c([O-])cc([O-])cc4C(=O)C3=O)c2C1=O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=C][=O][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][N][=O]
InChI: InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-25,29H/p-2
Topological polar surface area: 195.0
XLogP: 2.4
The molecule is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrahydropapaverine.
IUPAC name: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES: COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@H1][NH2+1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O][C]
InChI: InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/p+1/t16-/m1/s1
Topological polar surface area: 53.5
XLogP: 3.2
The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a diol and a butan-4-olide.
IUPAC name: (4S,5S)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyloxolan-2-one
SMILES: C[C@](O)(CCCCCCCCCCCCc1ccccc1)C[C@]1(C)OC(=O)C[C@@H]1O
SELFIES: [C][C@][Branch1][C][O][Branch2][Ring1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1
Topological polar surface area: 66.8
XLogP: 6.9
The molecule is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (-)-borneol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.
IUPAC name: phosphono [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen phosphate
SMILES: CC1(C)[C@H]2CC[C@]1(C)[C@H](OP(=O)(O)OP(=O)(O)O)C2
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Ring1][S]
InChI: InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7-,8+,10+/m0/s1
Topological polar surface area: 113.0
XLogP: 0.3
The molecule is the conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group. It derives from an oleandomycin. It is a conjugate base of an oleandomycin 2'-O-phosphate.
IUPAC name: [(2S,3R,4S,6R)-4-(dimethylazaniumyl)-2-[[(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-6-yl]oxy]-6-methyloxan-3-yl] phosphate
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OP(=O)([O-])O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
SELFIES: [C][O][C@H1][C][C@H1][Branch2][=Branch1][P][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][C][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Branch2][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1
Topological polar surface area: 219.0
XLogP: -1.0
The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: [(1R,2R,3S,4R,5S,6S)-2-[hydroxy(phosphonooxy)phosphoryl]oxy-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)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)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][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][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m0/s1
Topological polar surface area: 494.0
XLogP: -12.5
The molecule is a ring assembly that is the 2-(2,4-dibromophenyl) derivative of 4-[1-(benzylamino)ethylidene]-5-methyl-2,4-dihydropyrazol-3-one. It is an enamine, an organobromine compound and a pyrazolone.
IUPAC name: 4-(N-benzyl-C-methylcarbonimidoyl)-2-(2,4-dibromophenyl)-5-methyl-1H-pyrazol-3-one
SMILES: CC(=NCc1ccccc1)c1c(C)[nH]n(-c2ccc(Br)cc2Br)c1=O
SELFIES: [C][C][=Branch1][O][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][NH1][N][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][C][Ring1][=C][=O]
InChI: InChI=1S/C19H17Br2N3O/c1-12(22-11-14-6-4-3-5-7-14)18-13(2)23-24(19(18)25)17-9-8-15(20)10-16(17)21/h3-10,23H,11H2,1-2H3
Topological polar surface area: 44.7
XLogP: 4.9
The molecule is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite.
IUPAC name: (Z)-N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[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]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
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][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17-,37-35+/t43-,44+,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1
Topological polar surface area: 307.0
XLogP: 10.4
The molecule is the dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It contains a ceftibuten.
IUPAC name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate
SMILES: N=c1[nH]c(/C(=C/CC(=O)O)C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1.O.O
SELFIES: [N][=C][NH1][C][Branch2][Ring2][=Branch1][/C][=Branch1][Branch2][=C][/C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][S][C@H1][Ring1][N][Ring1][=Branch2][=C][S][Ring2][Ring1][#Branch2].[O].[O]
InChI: InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1
Topological polar surface area: 219.0
The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, a terpene lactone, an organic heteropentacyclic compound, a gamma-lactone and a secondary alcohol.
IUPAC name: (5aS,5bR,7aR,9S,11aR,11bR,13R,13aS)-9,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C(CC[C@H]4[C@]3(C)CC[C@@H]12)COC5=O
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][C][C@H1][Ring1][#Branch1][C@][Ring1][N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][C][C][O][C][Ring1][=N][=O]
InChI: InChI=1S/C25H38O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h15-19,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,23-,24-,25+/m0/s1
Topological polar surface area: 66.8
XLogP: 4.5
The molecule is a methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has a role as a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-butenoic acid.
IUPAC name: 3-methylbut-2-enoic acid
SMILES: CC(C)=CC(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
Topological polar surface area: 37.3
XLogP: 1.2
The molecule is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine.
IUPAC name: 2-phenylethylazanium
SMILES: [NH3+]CCc1ccccc1
SELFIES: [NH3+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1
Topological polar surface area: 27.6
XLogP: 1.4
The molecule is a heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a secondary amino compound, a tertiary carboxamide and a dicarboxylic acid.
IUPAC name: (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
SELFIES: [C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][N]
InChI: InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1
Topological polar surface area: 107.0
XLogP: 1.2
The molecule is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a secondary alcohol, a dicarboxylic acid and a dipeptide. It is a conjugate acid of a (13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).
IUPAC name: (4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][C@@H1][Branch1][P][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1
Topological polar surface area: 175.0
XLogP: 1.2