introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a CDP-1,2-dioleoyl-sn-glycerol(2-).
IUPAC name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][=N][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1
Topological polar surface area: 263.0
XLogP: 10.0
The molecule is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinofuranosyl-beta-D-glucopyranoside. It has a role as a plant metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
IUPAC name: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxane-3,4,5-triol
SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch2][Ring1][C][C][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39+,40+,41-/m0/s1
Topological polar surface area: 199.0
XLogP: 4.1
The molecule is an amino acid betaine that is D-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It derives from a D-prolinium. It is an enantiomer of a L-proline betaine.
IUPAC name: (2R)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILES: C[N+]1(C)CCC[C@@H]1C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m1/s1
Topological polar surface area: 40.1
XLogP: 1.0
The molecule is an ammonium ion resulting from the protonation of the amino group of dipivefrin. It is a conjugate acid of a dipivefrin.
IUPAC name: [2-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-hydroxyethyl]-methylazanium
SMILES: C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
SELFIES: [C][NH2+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/p+1
Topological polar surface area: 89.4
XLogP: 2.9
The molecule is a non-proteinogenic amino-acid derivative that is norvaline (2-aminopentanoic acid) in which a hydrogen at position 3 is replaced by a hydroxy group. It is a non-proteinogenic amino acid derivative and a non-proteinogenic alpha-amino acid. It derives from a 2-aminopentanoic acid.
IUPAC name: 2-amino-3-hydroxypentanoic acid
SMILES: CCC(O)C(N)C(=O)O
SELFIES: [C][C][C][Branch1][C][O][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)
Topological polar surface area: 83.6
XLogP: -2.4
The molecule is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a xenobiotic metabolite.
IUPAC name: benzo[g]phenanthren-3-ol
SMILES: Oc1ccc2c(ccc3ccc4ccccc4c32)c1
SELFIES: [O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H12O/c19-15-9-10-17-14(11-15)8-7-13-6-5-12-3-1-2-4-16(12)18(13)17/h1-11,19H
Topological polar surface area: 20.2
XLogP: 5.2
The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a diol, a triterpenoid and a methyl ester.
IUPAC name: methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate
SMILES: C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@@H](C(C)(C)O)[C@]1(C)CCC(=O)OC
SELFIES: [C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@H1][C][Branch1][C][C][=C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@][Ring1][O][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C31H52O4/c1-20-10-14-24-28(3,4)26(32)16-18-30(24,7)22(20)12-13-23-21(2)11-15-25(29(5,6)34)31(23,8)19-17-27(33)35-9/h11,22-26,32,34H,1,10,12-19H2,2-9H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1
Topological polar surface area: 66.8
XLogP: 6.3
The molecule is a member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially developed for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia. It has a role as an antioxidant. It is a primary alcohol and a member of 1,4-benzoquinones.
IUPAC name: 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES: COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
SELFIES: [C][O][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch1][N][C][C][C][C][C][C][C][C][C][C][O][=C][Branch1][C][C][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
Topological polar surface area: 72.8
XLogP: 4.3
The molecule is an ammonium ion derivative. It is a conjugate base of a benzathine(2+). It is a conjugate acid of a benzathine.
IUPAC name: benzyl-[2-(benzylamino)ethyl]azanium
SMILES: c1ccc(CNCC[NH2+]Cc2ccccc2)cc1
SELFIES: [C][=C][C][=C][Branch1][#C][C][N][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1
Topological polar surface area: 28.6
XLogP: 2.4
The molecule is an azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, methyl groups at positions 2 and 7a and a methylidene group at position 6. It has a role as a plant metabolite. It is a sesquiterpene lactone and an azulenofuran.
IUPAC name: 14-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
SMILES: C=C1C(=O)OC2CC(C)C3C4OC4C(O)C3(C)CC12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][O][C][Ring1][Ring1][C][Branch1][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3
Topological polar surface area: 59.1
XLogP: 1.7
The molecule is a pyridopyrimidine that is 9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidine substituted at positions 1 and 3 by (2-chloro-1,3-thiazol-5-yl)methyl and 3,5-dichlorophenyl. A mesionic insecticide used for control of rice hoppers. It has a role as an agrochemical. It is an iminium betaine, an organochlorine insecticide, a dichlorobenzene, a member of 1,3-thiazoles and a pyridopyrimidine.
IUPAC name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILES: Cc1ccc[n+]2c([O-])c(-c3cc(Cl)cc(Cl)c3)c(=O)n(Cc3cnc(Cl)s3)c12
SELFIES: [C][C][=C][C][=C][N+1][C][Branch1][C][O-1][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H12Cl3N3O2S/c1-10-3-2-4-24-16(10)25(9-14-8-23-19(22)28-14)18(27)15(17(24)26)11-5-12(20)7-13(21)6-11/h2-8H,9H2,1H3
Topological polar surface area: 87.5
XLogP: 5.4
The molecule is a C4-acylcarnitine that is the O-butanoyl derivative of carnitine. It has a role as a human metabolite. It is a C4-acylcarnitine and a butyrate ester. It derives from a butyric acid.
IUPAC name: 3-butanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3
Topological polar surface area: 66.4
XLogP: 1.2
The molecule is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino tetrasaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[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]3N=C(C)O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][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][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C28H48N2O20/c1-7-15(36)19(40)20(41)27(44-7)50-24-21(42)23(48-26-14(30-9(3)35)17(38)16(37)10(4-31)46-26)12(6-33)47-28(24)49-22-11(5-32)45-25(43)13(18(22)39)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1
Topological polar surface area: 345.0
XLogP: -8.0
The molecule is a leukotriene anion that is the conjugate base of 10,11-dihydro-20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4.
IUPAC name: (5S,6Z,8E,12S,14Z)-5,12,20,20,20-pentahydroxyicosa-6,8,14-trienoate
SMILES: O=C([O-])CCC[C@H](O)/C=C\C=C\CC[C@H](O)C/C=C\CCCCC(O)(O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C@H1][Branch1][C][O][/C][=C][\C][=C][\C][C][C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][Branch1][C][O][Branch1][C][O][O]
InChI: InChI=1S/C20H34O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6,8,13,17-18,21-22,25-27H,1,5,7,9-12,14-16H2,(H,23,24)/p-1/b4-3+,6-2-,13-8-/t17-,18-/m1/s1
Topological polar surface area: 141.0
XLogP: 2.1
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide(2-). It is an organophosphate oxoanion and a Mo-molybdopterin cofactor.
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H]4Nc5[nH]c(=N)nc([O-])c5N[C@H]4C(S)=C3S)[C@@H](O)[C@H]2O)c([O-])n1.[Mo].[O-].[O].[Se-]
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][P][C@@H1][O][C@H1][Branch2][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][N][C@H1][Ring1][N][C][Branch1][C][S][=C][Ring1][P][S][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C][Branch1][C][O-1][=N][Ring2][Ring2][O].[Mo].[O-1].[OH0].[Se-1]
InChI: InChI=1S/C19H26N8O13P2S2.Mo.2O.Se/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;;/q;;;2*-1/p-4/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1
Topological polar surface area: 359.0
The molecule is an organic perchlorate salt that has tetramethylrhodamine ethyl ester(1+) as the cation. It is used as a cell-permeant, cationic, red-orange fluorescent dye that is readily sequestered by active mitochondria. It has a role as a fluorochrome and a reagent. It is a xanthene dye and an organic perchlorate salt. It contains a tetramethylrhodamine ethyl ester(1+).
IUPAC name: [6-(dimethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium;perchlorate
SMILES: CCOC(=O)c1ccccc1-c1c2ccc(N(C)C)cc2[o+]c2cc(N(C)C)ccc12.[O-][Cl+3]([O-])([O-])[O-]
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=O+1][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2].[O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O-1]
InChI: InChI=1S/C26H27N2O3.ClHO4/c1-6-30-26(29)20-10-8-7-9-19(20)25-21-13-11-17(27(2)3)15-23(21)31-24-16-18(28(4)5)12-14-22(24)25;2-1(3,4)5/h7-16H,6H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
Topological polar surface area: 116.0
The molecule is a complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension. It has a role as a vasodilator agent, an antihypertensive agent, an anaesthesia adjuvant and a nicotinic antagonist.
IUPAC name: 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
SMILES: O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
SELFIES: [O][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S+1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
Topological polar surface area: 24.6
XLogP: 3.6
The molecule is a dibenzothiazepine, a N-alkylpiperazine and a N-arylpiperazine. It has a role as a serotonergic antagonist, a dopaminergic antagonist, a histamine antagonist, an adrenergic antagonist and a second generation antipsychotic.
IUPAC name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
SMILES: OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
SELFIES: [O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
Topological polar surface area: 73.6
XLogP: 2.1
The molecule is a hydrochloride and a terminal acetylenic compound. It has a role as an antiparkinson drug, a dopaminergic agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It contains a (-)-selegiline(1+).
IUPAC name: methyl-[(2R)-1-phenylpropan-2-yl]-prop-2-ynylazanium;chloride
SMILES: C#CCN(C)[C@H](C)Cc1ccccc1.Cl
SELFIES: [C][#C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1
Topological polar surface area: 4.4
The molecule is an L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is a L-alanyl ester, an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-aminopropanoate
SMILES: C[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C13H19N6O8P/c1-5(14)13(21)27-9-6(2-25-28(22,23)24)26-12(8(9)20)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20H,2,14H2,1H3,(H2,15,16,17)(H2,22,23,24)/t5-,6+,8+,9+,12+/m0/s1
Topological polar surface area: 218.0
XLogP: -5.7
The molecule is a flavanone glycoside that is 6,8,4'-trihydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a dihydroxyflavanone, a beta-D-glucoside, a cinnamate ester and a flavanone glycoside. It derives from a trans-4-coumaric acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[4-[(2S)-6,8-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)c4cc(O)cc(O)c4O3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)40-19-8-4-16(5-9-19)23-13-21(33)20-11-18(32)12-22(34)29(20)41-23/h1-12,23-24,26-28,30-32,34,36-38H,13-14H2/b10-3+/t23-,24+,26+,27-,28+,30+/m0/s1
Topological polar surface area: 192.0
XLogP: 1.8
The molecule is a purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines, a monocarboxylic acid amide and a N-acylglycine. It derives from a glycine.
IUPAC name: 2-(7H-purine-6-carbonylamino)acetic acid
SMILES: O=C(O)CN=C(O)c1nc[nH]c2ncnc1-2
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][NH1][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1]
InChI: InChI=1S/C8H7N5O3/c14-4(15)1-9-8(16)6-5-7(12-2-10-5)13-3-11-6/h2-3H,1H2,(H,9,16)(H,14,15)(H,10,11,12,13)
Topological polar surface area: 121.0
XLogP: -0.7
The molecule is a purine ribonucleoside 5'-monophosphate consisting of adenosine 5'-monophosphate where one of the hydroxy groups of the phosphate has been condensed with propionic acid. It has a role as a mouse metabolite. It derives from an adenosine 5'-monophosphate and a propionic acid. It is a conjugate acid of a propanoyl-AMP(1-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] propanoate
SMILES: CCC(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][=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]
InChI: InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1
Topological polar surface area: 192.0
XLogP: -2.5
The molecule is a C19-gibberellin, initially identified in Gibberella fujikuroi; it differs from gibberellin A1 in the absence of an OH group at C-7 and the substitution of the methylidene grouping at C-8 by alpha-OH and beta-Me groups (gibbane numberings). It is a C19-gibberellin, a lactone and a gibberellin monocarboxylic acid.
IUPAC name: (1R,2R,5R,6R,8R,9S,10R,11S,12S)-6,12-dihydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C[C@@]12C(=O)O[C@]3(CC[C@@H]1O)[C@@H]1CC[C@@H]4C[C@]1(C[C@@]4(C)O)[C@@H](C(=O)O)[C@@H]32
SELFIES: [C][C@@][C][=Branch1][C][=O][O][C@][Branch1][#Branch1][C][C][C@@H1][Ring1][Branch2][O][C@@H1][C][C][C@@H1][C][C@][Ring1][=Branch1][Branch1][=Branch2][C][C@@][Ring1][Branch1][Branch1][C][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2]
InChI: InChI=1S/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1
Topological polar surface area: 104.0
XLogP: 0.7
The molecule is a 1-acyl-sn-glycerol where alpha-linolenoyl is the 1-acyl group. It is a 1-acyl-sn-glycerol and a 1-alpha-linolenoylglycerol. It is an enantiomer of a 3-alpha-linolenoyl-sn-glycerol.
IUPAC name: [(2S)-2,3-dihydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.1