introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. It is a conjugate base of a 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA.
IUPAC name: (3E)-3-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethylidene]-7-methyloct-6-enoate
SMILES: CC(C)=CCC/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-])CC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][=Branch2][#Branch1][Branch2][=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][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1
Topological polar surface area: 440.0
XLogP: -2.9
The molecule is a fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.
IUPAC name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: N=c1nc(/C(=N/O)C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)[nH]s1
SELFIES: [N][=C][N][=C][Branch2][Branch1][Branch2][/C][=Branch1][Ring1][=N][/O][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Ring1][/C][=C][\C][C][N][Branch1][Branch2][C@@H1][C][C][N][C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][S][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][NH1][S][Ring2][Ring2][Ring1]
InChI: InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1
Topological polar surface area: 257.0
XLogP: -2.4
The molecule is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It derives from an isophthalamide and a glycerol.
IUPAC name: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide
SMILES: COCC(O)=Nc1c(I)c(C(=O)N(C)CC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
SELFIES: [C][O][C][C][Branch1][C][O][=N][C][=C][Branch1][C][I][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][=Branch2][I]
InChI: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
Topological polar surface area: 169.0
XLogP: -2.1
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.
IUPAC name: [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium
SMILES: COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=NH2+1][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][S][Ring1][#Branch1]
InChI: InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1
Topological polar surface area: 87.1
XLogP: 2.5
The molecule is the malate salt of almotriptan. It has a role as a vasoconstrictor agent, a serotonergic agonist and a non-steroidal anti-inflammatory drug. It contains an almotriptan.
IUPAC name: N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;2-hydroxybutanedioic acid
SMILES: CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O
SELFIES: [C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C].[O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
Topological polar surface area: 160.0
The molecule is a monocarboxylic acid anion resulting from the deprotonation of 9beta-pimara-7,15-dien-19-oic acid; the major species at pH 7.3 It is a conjugate base of a 9beta-pimara-7,15-dien-19-oic acid.
IUPAC name: (1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILES: C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)[O-])C1
SELFIES: [C][=C][C@][Branch1][C][C][C][C][C@@H1][C][=Branch2][Ring1][Branch2][=C][C][C@@H1][C@][Ring1][=Branch1][Branch1][C][C][C][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1
Topological polar surface area: 40.1
XLogP: 5.9
The molecule is an ammonium ion derivative that is the conjugate acid of (R)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (R)-methcathinone. It is an enantiomer of a (S)-methcathinone(1+).
IUPAC name: methyl-[(2R)-1-oxo-1-phenylpropan-2-yl]azanium
SMILES: C[NH2+][C@H](C)C(=O)c1ccccc1
SELFIES: [C][NH2+1][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m1/s1
Topological polar surface area: 33.7
XLogP: 1.6
The molecule is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9(10)-EpOME(1-).
IUPAC name: 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid
SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-
Topological polar surface area: 49.8
XLogP: 5.6
The molecule is an azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine. It has a role as a parasympatholytic, a H1-receptor antagonist and a muscarinic antagonist. It is an azabicycloalkane and an ether. It derives from a tropine.
IUPAC name: (1R,5S)-8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane
SMILES: CN1[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2
SELFIES: [C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20?
Topological polar surface area: 12.5
XLogP: 4.8
The molecule is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,13Z)-3-hydroxyicosenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z,3R)-3-hydroxyicos-13-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC/C=C\CCCCCCCCC[C@@H](O)CC(=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@@H1][Branch1][C][O][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/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-30,34-36,40,49,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b10-9-/t29-,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 421.0
XLogP: 1.2
The molecule is a nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is a member of nitrobenzenes and a nitroarene.
IUPAC name: nitrobenzene
SMILES: O=[N+]([O-])c1ccccc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
Topological polar surface area: 45.8
XLogP: 1.9
The molecule is a purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][#Branch1][Ring2][C@@H1][O][C@H1][Branch2][=Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][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][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][O][C][=Ring2][Ring2][P][NH1][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
Topological polar surface area: 465.0
XLogP: -10.0
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and prenyl groups at positions 4 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.
IUPAC name: (6aR,11aR)-8-methyl-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILES: CC(C)=CCc1c(O)c(C)cc2c1O[C@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@@H]21
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][O][C@H1][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][O][C][C@@H1][Ring2][Ring1][Ring1][Ring1][S]
InChI: InChI=1S/C26H30O4/c1-14(2)6-8-17-22(27)11-10-19-24(17)29-13-21-20-12-16(5)23(28)18(9-7-15(3)4)25(20)30-26(19)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3/t21-,26-/m0/s1
Topological polar surface area: 58.9
XLogP: 6.5
The molecule is a cholesterol ester with the acyl group as (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenyl. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
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][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
Topological polar surface area: 26.3
XLogP: 16.0
The molecule is a glucan derivative obtained through the esterification of cellulose by acetic anhydride or acetic acid, resulting in the substitution of some of the hydroxy groups of cellulose by acetyl groups. It is used in a variety of applications including base material for photographic film, clothing, membrane filters, coatings, food packaging, and as a frame material for eyeglasses. It is a glucan derivative and an acetate ester.
IUPAC name: [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
SMILES: CC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O]
InChI: InChI=1S/C10H16O8/c1-4(11)16-3-6-7(13)8(14)9(10(15)18-6)17-5(2)12/h6-10,13-15H,3H2,1-2H3/t6-,7-,8+,9-,10-/m1/s1
Topological polar surface area: 123.0
XLogP: -2.0
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-hydroxytetracosanoic acid [(R)-3-hydroxylignoceric acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R)-3-hydroxytetracosanoyl-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] (3R)-3-hydroxytetracosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=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@@H1][Branch1][C][O][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/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33-,34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 409.0
XLogP: 4.7
The molecule is an inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559. It is a monohydroxyquinoline and a quinoline N-oxide.
IUPAC name: 2-heptyl-1-hydroxyquinolin-4-one
SMILES: CCCCCCCc1cc(=O)c2ccccc2n1O
SELFIES: [C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][O]
InChI: InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,19H,2-6,9H2,1H3
Topological polar surface area: 40.5
XLogP: 4.5
The molecule is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzyl group.
IUPAC name: 3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILES: CN1C(=O)c2ccccc2N=C(O)C1Cc1ccccc1
SELFIES: [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)
Topological polar surface area: 49.4
XLogP: 2.4
The molecule is an ether that is 2-(1H-imidazol-1-yl)-1-(4-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group has been substituted by a 3-(4-methoxyphenyl)propyl group. It has a role as a TRP channel blocker. It is a member of imidazoles, a monomethoxybenzene and an ether. It is a conjugate base of a SKF-96365 free base(1+).
IUPAC name: 1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]imidazole
SMILES: COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H26N2O3/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3
Topological polar surface area: 45.5
XLogP: 3.6
The molecule is the hydroxamate of phosphoglycolic acid. It has a role as an EC 5.3.1.1 (triose-phosphate isomerase) inhibitor. It is an amidoalkyl phosphate and a hydroxamic acid. It derives from a glycolic acid.
IUPAC name: [2-(hydroxyamino)-2-oxoethyl] dihydrogen phosphate
SMILES: O=P(O)(O)OCC(O)=NO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C][Branch1][C][O][=N][O]
InChI: InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
Topological polar surface area: 116.0
XLogP: -2.7
The molecule is a long-chain fatty acid consisting of leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is an oxo fatty acid, a long-chain fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid and a leukotriene B4. It is a conjugate acid of a 12-dehydro-leukotriene B4(1-).
IUPAC name: (5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
SMILES: CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1
Topological polar surface area: 74.6
XLogP: 4.1
The molecule is a vinca alkaloid cation that is the conjugate acid of vindoline; major species at pH 7.3. It is a conjugate acid of a vindoline.
IUPAC name: methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5[NH+](C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1+1][Branch1][C][C][C@H1][Ring1][N][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][O][Ring2][Ring1][#C]
InChI: InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25-/m0/s1
Topological polar surface area: 89.7
XLogP: 1.3
The molecule is a glycero-3-phosphoserine that is sn-glycero-3-phospho-L-serine substituted at position 1 by an octadecyl group. It has a role as a metabolite.
IUPAC name: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H50NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h22-23,26H,2-21,25H2,1H3,(H,27,28)(H,29,30)/t22-,23+/m1/s1
Topological polar surface area: 149.0
XLogP: 3.5
The molecule is a C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. It has a role as a plant metabolite. It is a medium-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptanoate.
IUPAC name: heptanoic acid
SMILES: CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
Topological polar surface area: 37.3
XLogP: 2.5
The molecule is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration. It has a role as an antidepressant. It is an enantiomer of a levamisole.
IUPAC name: (6R)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
SMILES: c1ccc([C@@H]2CN3CCSC3=N2)cc1
SELFIES: [C][=C][C][=C][Branch1][=N][C@@H1][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C]
InChI: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1
Topological polar surface area: 40.9
XLogP: 1.8
The molecule is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate.
IUPAC name: propane-1,2,3-tricarboxylic acid
SMILES: O=C(O)CC(CC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Topological polar surface area: 112.0
XLogP: -1.2