introvoyz041/ChEBI-20-MM huggingface dataset:
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 (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is a conjugate acid of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-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] (20Z,23Z,26Z,29Z,32Z)-octatriaconta-20,23,26,29,32-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][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/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,20-21,46-48,52-54,58,69-70H,4-7,10,13,16,19,22-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b9-8-,12-11-,15-14-,18-17-,21-20-/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 389.0
XLogP: 9.9
The molecule is a thromboxane anion that is the conjugate base of carbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a monocarboxylic acid anion, a thromboxane anion and a hydroxy fatty acid anion. It is a conjugate base of a carbocyclic thromboxane A2.
IUPAC name: (Z)-7-[(3R,4S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC2CC(C2)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-20-19(16-14-18(15-16)25-20)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t16?,17-,18?,19-,20+/m0/s1
Topological polar surface area: 69.6
XLogP: 4.7
The molecule is an Aspidosperma alkaloid that is hoerhammericine in which the hydroxy group at position 19 has been converted to the corresponding acetate ester. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and that of the 19-acetoxy group on the hydroxy group of CHEBI:144372. It is an acetate ester, an epoxide, an organic heterohexacyclic compound, a methyl ester, a secondary amino compound, a tertiary amino compound and an Aspidosperma alkaloid. It derives from a hoerhammericine. It is a conjugate base of a 19-O-acetylhoerhammericine(1+).
IUPAC name: methyl (1R,12S,13R,15S,20R)-12-[(1R)-1-acetyloxyethyl]-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@H]4O[C@@H]4[C@@]([C@@H](C)OC(C)=O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C@@H1][O][C@@H1][Ring1][Ring1][C@@][Branch1][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][=Branch2][C@H1][Ring1][=C][Ring1][P]
InChI: InChI=1S/C23H26N2O5/c1-12(29-13(2)26)23-10-14(20(27)28-3)18-22(15-6-4-5-7-16(15)24-18)8-9-25(21(22)23)11-17-19(23)30-17/h4-7,12,17,19,21,24H,8-11H2,1-3H3/t12-,17+,19+,21-,22+,23+/m1/s1
Topological polar surface area: 80.4
XLogP: 2.0
The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex It has a role as an antigen.
IUPAC name: (2S,4aR,6S,7R,8R,8aR)-6-[(2S,3R,4R,5S,6S)-2-[(3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3R)-4-[[(2R)-1-[[(2S)-1-[(3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-(3-hydroxydotriacontanoylamino)-3-phenylpropanoyl]amino]-4-oxobutan-2-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid;hydrate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=N[C@H](Cc1ccccc1)C(O)=N[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@](C)(C(=O)O)O[C@H]3[C@H](OC)[C@H]2O)[C@H]1O.O
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][C][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][=Branch2][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][O][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][O][C@@H1][Branch1][C][C][O][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][#C][O][C@@H1][O][C@@H1][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Ring1][#Branch2][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][S][O][C@H1][Ring2][Ring1][#Branch2][O].[O]
InChI: InChI=1S/C81H140N4O26.H2O/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98;/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98);1H2/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-;/m0./s1
Topological polar surface area: 416.0
The molecule is a monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has a role as an antimicrobial agent, an antifungal agent, a renal agent and an antiinfective agent. It is a C-nitro compound and a monohydroxyquinoline.
IUPAC name: 5-nitroquinolin-8-ol
SMILES: O=[N+]([O-])c1ccc(O)c2ncccc12
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
InChI: InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
Topological polar surface area: 78.9
XLogP: 2.1
The molecule is a methyl ester derived from cyclopropanecarboxylic acid. It is a methyl ester and a member of cyclopropanes. It derives from a cyclopropanecarboxylic acid.
IUPAC name: methyl cyclopropanecarboxylate
SMILES: COC(=O)C1CC1
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1]
InChI: InChI=1S/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3
Topological polar surface area: 26.3
XLogP: 0.6
The molecule is the organosulfate oxoanion that is the conjugate base of chondroitin 4'-sulfate. It is an organosulfate oxoanion, a carboxylic acid anion and a polyanionic polymer. It is a conjugate base of a chondroitin 4'-sulfate.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-2/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1
Topological polar surface area: 273.0
XLogP: -4.3
The molecule is a monochloroaniline that is p-toluidine in which one of the hydrogens that is meta to the amino group is replaced by a chlorine. It has a role as an avicide. It is a chloroaniline and a member of monochlorobenzenes. It derives from a p-toluidine.
IUPAC name: 3-chloro-4-methylaniline
SMILES: Cc1ccc(N)cc1Cl
SELFIES: [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
Topological polar surface area: 26.0
XLogP: 2.9
The molecule is a dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene.
IUPAC name: 1-methyl-2,4-dinitrobenzene
SMILES: Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
Topological polar surface area: 91.6
XLogP: 2.0
The molecule is a fatty amide obtained from linoleic acid. It has a role as a human metabolite. It derives from a linoleic acid.
IUPAC name: (9Z,12Z)-octadeca-9,12-dienamide
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=N)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-
Topological polar surface area: 43.1
XLogP: 5.9
The molecule is a 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a jasmonic acid.
IUPAC name: 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILES: CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1
Topological polar surface area: 57.2
XLogP: 2.2
The molecule is the oxonium betaine of anthocyanidin 3,5-di-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of an anthocyanidin 3,5-di-O-beta-D-glucoside.
IUPAC name: 2-(4-hydroxyphenyl)-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-7-one
SMILES: O=c1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
SELFIES: [O][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][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][=C][Ring2][Ring1][=Branch2][C][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][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-30,32-37H,8-9H2/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
Topological polar surface area: 245.0
XLogP: -2.6
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol.
IUPAC name: (3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-6,9-diol
SMILES: CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C][C@H1][C@@][Ring1][Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C@H1][C][=Branch1][=Branch2][=C][C][C@][Ring1][N][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C30H50O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h11,18-19,21-25,31-32H,9-10,12-17H2,1-8H3/t19-,21-,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1
Topological polar surface area: 40.5
XLogP: 7.7
The molecule is a hydroxypolyether that is the monomethyl ether derivative of diethylene glycol. It has a role as a teratogenic agent and a solvent. It is a hydroxypolyether and a diether. It derives from a diethylene glycol.
IUPAC name: 2-(2-methoxyethoxy)ethanol
SMILES: COCCOCCO
SELFIES: [C][O][C][C][O][C][C][O]
InChI: InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3
Topological polar surface area: 38.7
XLogP: -0.9
The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-non-2-enoic acid. The major species at pH 7.3. It is a conjugate base of an (E)-non-2-enoic acid.
IUPAC name: (E)-non-2-enoate
SMILES: CCCCCC/C=C/C(=O)[O-]
SELFIES: [C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1/b8-7+
Topological polar surface area: 40.1
XLogP: 3.9
The molecule is major species at pH 7.3. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a hydride of a solasodine(1+).
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1CC[C@@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
SELFIES: [C][C@@H1][C][C][C@@][Branch1][Branch1][NH2+1][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][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][C][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Branch1][C][C][C@H1][Ring2][Ring1][#C][C@@H1][Ring2][Ring2][Ring2][C]
InChI: InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/p+1/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
Topological polar surface area: 125.0
XLogP: 3.8
The molecule is a pyridinium ion that is N-methylpyridinium having a phenyl substituent at the 4-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.
IUPAC name: 1-methyl-4-phenylpyridin-1-ium
SMILES: C[n+]1ccc(-c2ccccc2)cc1
SELFIES: [C][N+1][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
InChI: InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1
Topological polar surface area: 3.9
XLogP: 2.7
The molecule is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is a conjugate base of a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol.
IUPAC name: (1R)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol
SMILES: O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
SELFIES: [O][C@H1][Branch2][Ring1][=Branch2][C][N][C][C@@H1][Branch1][C][O][C@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O][C@@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][O]
InChI: InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m1/s1
Topological polar surface area: 71.0
XLogP: 3.0
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and alpha-linolenoyl respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and an oleic acid.
IUPAC name: [(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=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@@H1][Branch1][Ring1][C][O][C][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/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37,40H,3-5,7,9-11,13,15-16,21-36H2,1-2H3/b8-6-,14-12-,19-17-,20-18-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.0
The molecule is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,5S,7E,9S,11E,13R,14S,16R,17S,18R,19S)-5-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,6,21-trione
SMILES: C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N=C(O)[C@]32C(=O)CC[C@H](O)C1=O
SELFIES: [C][/C][=C][\C@@H1][Branch1][C][C][C][/C][=C][/C@H1][C@@H1][O][C@][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@][Ring1][S][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][O][C][Ring2][Ring2][Branch1][=O]
InChI: InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14+/t17-,19-,22-,24-,25-,27-,29-,31+,32+/m0/s1
Topological polar surface area: 112.0
XLogP: 4.0
The molecule is an optically active form of 4-hydroxyproline having L-trans-configuration. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a tautomer of a trans-4-hydroxy-L-proline zwitterion.
IUPAC name: (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILES: O=C(O)[C@@H]1C[C@@H](O)CN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
Topological polar surface area: 69.6
XLogP: -3.3
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-sinapic acid. The major species at pH 7.3. It is a conjugate base of a 4-O-beta-D-glucosyl-trans-sinapic acid.
IUPAC name: (E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)[O-])cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][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/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1
Topological polar surface area: 158.0
XLogP: -0.5
The molecule is a C-glycosyl compound that is N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline carrying a single monophospate substituent at position 5'. It is a tetrahydropterin, a ribose monophosphate and a C-glycosyl compound. It is a conjugate acid of a N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate(2-).
IUPAC name: [(2R,3S,4R,5S)-5-[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]phenyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=c1nc(O)c2c([nH]1)NCC(CNc1ccc([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)cc1)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring2][=Branch1][C][N][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][N]
InChI: InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/t11-,13-,14-,15+/m1/s1
Topological polar surface area: 220.0
XLogP: -3.1
The molecule is a secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino-epsilon-caprolactam, while the aryl-amino group has undergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine receptor kinase B). It has a role as a tropomyosin-related kinase B receptor antagonist, an antidepressant and an anxiolytic drug. It is a secondary carboxamide, a member of caprolactams and a member of 1-benzothiophenes. It derives from a 2-aminohexano-6-lactam and an anthranilic acid.
IUPAC name: N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
SMILES: OC(=Nc1ccccc1C(O)=NC1CCCCN=C1O)c1cc2ccccc2s1
SELFIES: [O][C][=Branch2][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][C][C][C][N][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
InChI: InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
Topological polar surface area: 116.0
XLogP: 4.2
The molecule is a pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triol and an acetate ester. It derives from a rubiarbonol A.
IUPAC name: [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-yl] acetate
SMILES: CC(=O)O[C@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C2=CC[C@]3(C)[C@H]4[C@H](O)C[C@@H](C(C)C)[C@]4(CO)CC[C@@]3(C)[C@@H]21
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C][=C][C][C@][Branch1][C][C][C@H1][C@H1][Branch1][C][O][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@][Ring1][=Branch2][Branch1][Ring1][C][O][C][C][C@@][Ring1][S][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][P]
InChI: InChI=1S/C32H52O5/c1-18(2)21-15-22(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)23(37-19(3)34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1
Topological polar surface area: 87.0
XLogP: 5.5