introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydrochloride and hydrate of DRF053, an analogue (and more potent version) of roscovitine - it is 2 fold more potent against cyclin dependent kinase 5 (CDK5) and >150 times more potent against CDK1. Formula C23H27N7O.xHCl.yH2O. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a hydrochloride and a hydrate. It contains a (R)-DRF053.
IUPAC name: (2R)-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol;hydrate;hydrochloride
SMILES: CC[C@H](CO)N=c1nc2c(ncn2C(C)C)c(Nc2cccc(-c3ccccn3)c2)[nH]1.Cl.O
SELFIES: [C][C][C@H1][Branch1][Ring1][C][O][N][=C][N][=C][C][Branch1][O][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][NH1][Ring2][Ring1][=Branch2].[Cl].[O]
InChI: InChI=1S/C23H27N7O.ClH.H2O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19;;/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29);1H;1H2/t17-;;/m1../s1
Topological polar surface area: 102.0
The molecule is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
IUPAC name: 4-[(E,3R)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol
SMILES: Oc1ccc(/C=C/CC[C@@H](O)CCc2ccc(O)c(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][/C][C][C@@H1][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m1/s1
Topological polar surface area: 80.9
XLogP: 3.8
The molecule is a member of the class of ptercoarpans that is cis-pterocarpan substituted by a hydroxy group at position 3 and a methylenedioxy group across positions 8 and 9. It is a member of pterocarpans and a member of phenols.
IUPAC name: 5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
SMILES: Oc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4
SELFIES: [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][O][C][Ring1][=C][Ring1][=Branch2][O][C][O][Ring1][=Branch2]
InChI: InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2
Topological polar surface area: 57.2
XLogP: 2.5
The molecule is a carbamate ester obatined by the formal condensation of urea-1-carboxylic acid with methanol. It has a role as a metabolite. It is a member of ureas and a carbamate ester. It derives from a urea-1-carboxylic acid.
IUPAC name: methyl N-carbamoylcarbamate
SMILES: COC(O)=NC(=N)O
SELFIES: [C][O][C][Branch1][C][O][=N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)
Topological polar surface area: 81.4
XLogP: -0.3
The molecule is a primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. It is a primary arylamine and a member of anilines.
IUPAC name: aniline
SMILES: Nc1ccccc1
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
Topological polar surface area: 26.0
XLogP: 0.9
The molecule is a fatty acyl-CoA(4-) that is the tetraanion of (15Z)-12-oxophyto-10,15-dienoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a (15Z)-12-oxophyto-10,15-dienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylsulfanyl]ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=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@@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,15-16,23-26,28,32-34,38,50-51H,4,6-8,10-14,17-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1
Topological polar surface area: 417.0
XLogP: -1.1
The molecule is a steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. It has a role as an immunological adjuvant, a phytotoxin and an antifungal agent. It is a steroid alkaloid, a tetrasaccharide derivative, an alkaloid antibiotic and a glycoside. It derives from a tomatidine.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[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][N][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][C@H1][C][C@@H1][Branch2][=Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][Ring1][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][Ring2][=Branch2][O][C][C][C@][Ring2][Ring2][P][Branch1][C][C][C@H1][Ring2][Branch1][=Branch1][C][C][C@][Ring2][Branch1][#Branch2][Branch1][C][C][C@H1][Ring2][Branch1][=C][C@@H1][Ring2][=Branch1][Ring1][C]
InChI: InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
Topological polar surface area: 338.0
XLogP: -0.7
The molecule is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of trans-2-decenoic acid. The major species at pH 7.3. It is a conjugate base of a trans-2-decenoic acid.
IUPAC name: (E)-dec-2-enoate
SMILES: CCCCCCC/C=C/C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/p-1/b9-8+
Topological polar surface area: 40.1
XLogP: 4.4
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate).
IUPAC name: [(1S,2R,3R,4R,5R,6R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5,6-tetrahydroxycyclohexyl] phosphate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21-,22-,23-,24+,25-/m1/s1
Topological polar surface area: 265.0
XLogP: 0.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate group of any archaeal dolichyl 3-O-(2,3-diacetamido-2,3-dideoxy- beta-D-glucuronsyl)-N-acetyl- alpha-D-glucosaminyl phosphate; major species at pH 7.3. It derives from an archaeal dolichol.
IUPAC name: (2S,3S,4R,5R,6R)-4,5-diacetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienoxy]phosphoryl]oxyoxan-4-yl]oxy-3-hydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OCCC(C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)[C@@H]2N=C(C)O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][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][C][C][Branch1][C][C][C][C@@H1][Ring2][Ring2][#Branch1][N][=C][Branch1][C][C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch1][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C43H74N3O15P/c1-25(2)14-10-15-26(3)16-11-17-27(4)18-12-19-28(5)20-13-21-29(6)22-23-57-62(55,56)61-43-36(46-32(9)50)39(37(51)33(24-47)58-43)59-42-35(45-31(8)49)34(44-30(7)48)38(52)40(60-42)41(53)54/h16,18,20,25,29,33-40,42-43,47,51-52H,10-15,17,19,21-24H2,1-9H3,(H,44,48)(H,45,49)(H,46,50)(H,53,54)(H,55,56)/p-2/b26-16+,27-18+,28-20-/t29?,33-,34-,35-,36-,37-,38+,39-,40+,42-,43-/m1/s1
Topological polar surface area: 274.0
XLogP: 5.7
The molecule is an acyl-CoA having (R)-phenyllactoyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a (R)-phenyllactoyl-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] (2R)-2-hydroxy-3-phenylpropanethioate
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)[C@H](O)Cc1ccccc1
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@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 409.0
XLogP: -4.3
The molecule is an alpha-amino-acid cation that is the N(6)-trimethyl derivative of L-lysine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.
IUPAC name: [(5S)-5-amino-5-carboxypentyl]-trimethylazanium
SMILES: C[N+](C)(C)CCCC[C@H](N)C(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1
Topological polar surface area: 63.3
XLogP: -2.1
The molecule is a cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide. It is a conjugate acid of a pasireotide.
IUPAC name: 2-[[(3S,6S,9S,12R,15S,18S,20R)-9-(4-azaniumylbutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylazanium
SMILES: [NH3+]CCCC[C@@H]1N=C(O)[C@@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](c2ccccc2)N=C(O)[C@@H]2C[C@@H](OC(O)=NCC[NH3+])CN2C(=O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N=C1O
SELFIES: [NH3+1][C][C][C][C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][#Branch2][O][C][Branch1][C][O][=N][C][C][NH3+1][C][N][Ring1][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][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][=C][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/p+2/t43-,46+,47+,48-,49+,50+,51+/m1/s1
Topological polar surface area: 284.0
XLogP: 4.7
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a (2E,9Z)-hexadecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2E,9Z)-hexadeca-2,9-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCC/C=C\CCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [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-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.3
The molecule is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and an L-mannitol group joined in sequence by (1->6), (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide and a tetrasaccharide.
IUPAC name: (2S,3S,4S,5S)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILES: OC[C@H](O)[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO
SELFIES: [O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][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][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][O]
InChI: InChI=1S/C24H44O21/c25-1-6(29)11(31)20(7(30)2-26)44-24-19(39)16(36)21(9(4-28)42-24)45-23-18(38)15(35)13(33)10(43-23)5-40-22-17(37)14(34)12(32)8(3-27)41-22/h6-39H,1-5H2/t6-,7-,8+,9+,10+,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21-,22+,23-,24-/m0/s1
Topological polar surface area: 359.0
XLogP: -9.5
The molecule is a strigolactone in which the tricyclic lactone moiety bears a hydroxy substitutuent at the position para to the gem-dimethyl group. It is a strigolactone, a secondary alcohol and an indenofuran.
IUPAC name: (3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
SMILES: CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(C[C@H]23)[C@@H](O)CCC4(C)C)OC1=O
SELFIES: [C][C][=C][C@H1][Branch2][Ring1][P][O][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][=C][Branch1][#Branch1][C][C@H1][Ring1][=Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C][C][Ring1][=Branch2][Branch1][C][C][C][O][C][Ring2][Ring1][#Branch1][=O]
InChI: InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1
Topological polar surface area: 82.1
XLogP: 1.3
The molecule is an alpha-amino acid ester obtained by the fromal condensation of N-acetylphenylalanine with 2-naphthol. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 2-naphthol.
IUPAC name: naphthalen-2-yl 2-acetamido-3-phenylpropanoate
SMILES: CC(O)=NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
SELFIES: [C][C][Branch1][C][O][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)
Topological polar surface area: 55.4
XLogP: 4.3
The molecule is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a xanthosine 5'-phosphate and a ribonucleoside triphosphate oxoanion. It is a conjugate base of a XTP. It is a conjugate acid of a XTP(4-).
IUPAC name: [[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILES: O=P([O-])(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc([O-])nc32)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O-1][N][=C][Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 294.0
XLogP: -6.4
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.6
The molecule is a muconic semialdehyde having a 2-amino substituent. It has a role as a mouse metabolite. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-aminomuconate 6-semialdehyde(1-). It is a tautomer of a 2-aminomuconic 6-semialdehyde zwitterion.
IUPAC name: (2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid
SMILES: N/C(=C/C=C\C=O)C(=O)O
SELFIES: [N][/C][=Branch1][=Branch1][=C][/C][=C][\C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+
Topological polar surface area: 80.4
XLogP: -0.3
The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogamine. It is the major microspecies at pH 7.3. It is a conjugate acid of an ibogamine.
IUPAC name: (1R,15R,17S,18S)-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
SMILES: CC[C@H]1C[C@@H]2C[C@H]3C4=C(CCN(C2)[C@@H]13)c1ccccc1[NH2+]4
SELFIES: [C][C][C@H1][C][C@@H1][C][C@H1][C][=C][Branch1][=C][C][C][N][Branch1][Ring2][C][Ring1][=Branch2][C@@H1][Ring1][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][Ring1][=C]
InChI: InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/t12-,13+,16+,19+/m1/s1
Topological polar surface area: 20.2
XLogP: 3.9
The molecule is the methyl ester of L-leucine. It is an alpha-amino acid ester, a methyl ester and a L-leucine derivative.
IUPAC name: methyl (2S)-2-amino-4-methylpentanoate
SMILES: COC(=O)[C@@H](N)CC(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C]
InChI: InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1
Topological polar surface area: 52.3
XLogP: 0.9