introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phosphatidylcholine (P-38:4) in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-icosatetraenoyl. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-38:4). It derives from an arachidonic acid.
IUPAC name: [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [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][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,38,41,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-,41-38-/t45-/m1/s1
Topological polar surface area: 94.1
XLogP: 14.3
The molecule is a glycosylsphingoid in which a beta-D-galactosyl residue is attached to the primary hydroxyl group of sphinganine. It is a conjugate base of a beta-D-galactosyl-(1<->1')-sphinganine(1+).
IUPAC name: (2R,3R,4S,5R,6R)-2-[(2S,3R)-2-amino-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][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]
InChI: InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/t18-,19+,20+,21-,22-,23+,24+/m0/s1
Topological polar surface area: 146.0
XLogP: 4.2
The molecule is a ribose monophosphate that is alpha-D-ribose having a monophosphate group at position 5 as well as a methylphosphonate group at position 1. It is a ribose monophosphate and an organic phosphonate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-phosphate(3-).
IUPAC name: [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-methylphosphinic acid
SMILES: CP(=O)(O)O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O][O][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]
InChI: InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,5-,6-/m1/s1
Topological polar surface area: 163.0
XLogP: -4.2
The molecule is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite.
IUPAC name: 3-(6-bromo-1H-indol-3-yl)-4-(1H-imidazol-5-yl)pyrrole-2,5-dione
SMILES: O=C1N=C(O)C(c2c[nH]c3cc(Br)ccc23)=C1c1cnc[nH]1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][P][C][=C][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=C][Ring1][S][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C15H9BrN4O2/c16-7-1-2-8-9(4-18-10(8)3-7)12-13(11-5-17-6-19-11)15(22)20-14(12)21/h1-6,18H,(H,17,19)(H,20,21,22)
Topological polar surface area: 90.6
XLogP: 1.6
The molecule is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and a hydroxy group at position 8. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a metabolite. It is a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.
IUPAC name: (3aS,6aR,8S,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILES: C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]2C[C@@H]1O
SELFIES: [C][=C][C@@H1][C@H1][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C@@H1][Ring1][#Branch1][C][C][C][=Branch1][C][=C][C@@H1][Ring1][=N][C][C@@H1][Ring1][S][O]
InChI: InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12-,13-,14-/m0/s1
Topological polar surface area: 46.5
XLogP: 1.3
The molecule is a flavone C-glycoside that is fisetin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a 3'-hydroxyflavonoid and a 7-hydroxyflavonol. It derives from a fisetin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Branch2][Ring1][Ring2][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][Branch1][C][O][=C][C][=C][Ring2][Ring1][#C][Ring2][Ring1][C]
InChI: InChI=1S/C21H20O11/c22-6-12-15(27)16(28)18(30)21(31-12)13-10(24)4-2-8-14(26)17(29)19(32-20(8)13)7-1-3-9(23)11(25)5-7/h1-5,12,15-16,18,21-25,27-30H,6H2/t12-,15-,16+,18-,21+/m1/s1
Topological polar surface area: 197.0
XLogP: -0.5
The molecule is the 3'-O-methyl derivative of luteolin. It has a role as an antineoplastic agent, an antioxidant and a metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a luteolin. It is a conjugate acid of a 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-).
IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
Topological polar surface area: 96.2
XLogP: 1.7
The molecule is major species at pH 7.3. It is a member of sn-glycerol 3-phosphates, a sn-glycerophosphodiester(1-) and a zwitterion. It is an enantiomer of a sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2,3-dihydroxypropyl] phosphate
SMILES: NCCOP(=O)(O)OC[C@H](O)CO
SELFIES: [N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1
Topological polar surface area: 127.0
XLogP: -3.3
The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols and a tricyclic diterpenoid.
IUPAC name: (5R)-8,8-dimethyl-2-propan-2-yl-6,7,9,10-tetrahydro-5H-phenanthrene-3,5-diol
SMILES: CC(C)c1cc2c(cc1O)C1=C(CC2)C(C)(C)CC[C@H]1O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][=C][Branch1][Branch1][C][C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C19H26O2/c1-11(2)13-9-12-5-6-15-18(14(12)10-17(13)21)16(20)7-8-19(15,3)4/h9-11,16,20-21H,5-8H2,1-4H3/t16-/m1/s1
Topological polar surface area: 40.5
XLogP: 3.7
The molecule is a saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexacosanoyl-CoA; the major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a hexacosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-hexacosanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=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][=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/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/t36-,40-,41-,42+,46-/m1/s1
Topological polar surface area: 400.0
XLogP: 6.8
The molecule is pyrimidine substituted at C-2 by a sulfanyl group. It has a role as a corrosion inhibitor and an allergen. It is a member of pyrimidines and an aryl thiol.
IUPAC name: 1H-pyrimidine-2-thione
SMILES: Sc1ncccn1
SELFIES: [S][C][=N][C][=C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
Topological polar surface area: 56.5
XLogP: -1.1
The molecule is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an azabicycloalkane, an aminopyrimidine and a pyrimidone.
IUPAC name: 6-[5,6-diamino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-4-yl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazabicyclo[2.2.0]hex-4-en-2-one
SMILES: N=C1N=C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(C2C=C3N2C(=O)N3[C@H]2C[C@H](O)[C@@H](CO)O2)C1N
SELFIES: [N][=C][N][=C][Branch1][C][O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][Branch2][Ring1][N][C][C][=C][N][Ring1][Ring2][C][=Branch1][C][=O][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][Ring2][Ring1][=C][N]
InChI: InChI=1S/C18H26N6O8/c19-14-15(24(17(29)21-16(14)20)13-3-8(28)10(5-26)32-13)6-1-11-22(6)18(30)23(11)12-2-7(27)9(4-25)31-12/h1,6-10,12-15,25-28H,2-5,19H2,(H2,20,21,29)/t6?,7-,8-,9+,10+,12+,13+,14?,15?/m0/s1
Topological polar surface area: 208.0
XLogP: -3.7
The molecule is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively (the S-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol and a 1,3-diacyl-sn-glycerol.
IUPAC name: [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC
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][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.2
The molecule is the conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dioxopentanoic acid.
IUPAC name: 4,5-dioxopentanoate
SMILES: O=CC(=O)CCC(=O)[O-]
SELFIES: [O][=C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1
Topological polar surface area: 74.3
XLogP: -0.3
The molecule is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and an amino acid amide.
IUPAC name: N-[2-[2-[3-[[1-amino-6-[(5-nitrofuran-2-carbonyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-1-[3-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]propanoyl]piperidine-4-carboxamide
SMILES: N=C(O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])o1)N=C(O)CCOCCOCCN=C(O)C1CCN(C(=O)CCOCCOCCN=C(O)CCCc2c[nH]c3ccccc23)CC1
SELFIES: [N][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][O][C][C][O][C][C][N][=C][Branch1][C][O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][#C]
InChI: InChI=1S/C43H62N8O13/c44-41(55)35(9-3-4-17-46-43(57)36-11-12-40(64-36)51(58)59)49-38(53)15-22-60-26-28-63-25-19-47-42(56)31-13-20-50(21-14-31)39(54)16-23-61-27-29-62-24-18-45-37(52)10-5-6-32-30-48-34-8-2-1-7-33(32)34/h1-2,7-8,11-12,30-31,35,48H,3-6,9-10,13-29H2,(H2,44,55)(H,45,52)(H,46,57)(H,47,56)(H,49,53)
Topological polar surface area: 292.0
XLogP: 0.4
The molecule is a D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-valine.
IUPAC name: (2R)-2-azaniumyl-3-methylbutanoate
SMILES: CC(C)[C@@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
Topological polar surface area: 67.8
XLogP: -1.6
The molecule is an organic chloride salt having 2,3,5-triphenyltetrazolium as the counterion. It has a role as an indicator and a dye. It contains a 2,3,5-triphenyltetrazolium.
IUPAC name: 2,3,5-triphenyltetrazol-2-ium;chloride
SMILES: [Cl-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1
SELFIES: [Cl-1].[C][=C][C][=C][Branch2][Ring1][N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H15N4.ClH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1
Topological polar surface area: 34.6
The molecule is a five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,3-oxazoles.
IUPAC name: 1,3-oxazole
SMILES: c1cocn1
SELFIES: [C][=C][O][C][=N][Ring1][Branch1]
InChI: InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H
Topological polar surface area: 26.0
XLogP: 0.1
The molecule is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-28-25-26-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/p-1/t76?,77?,78?,79?,80-,81-/m1/s1
Topological polar surface area: 60.4
XLogP: 40.4
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-serine. It derives from a L-tyrosine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
SMILES: N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H16N2O5/c13-9(5-7-1-3-8(16)4-2-7)11(17)14-10(6-15)12(18)19/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1
Topological polar surface area: 133.0
XLogP: -4.1
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid.
IUPAC name: (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate
SMILES: O=C([O-])C1=CC=CC2=Nc3c(cccc3C(=O)[O-])N[C@@H]12
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][N][C@@H1][Ring1][P][Ring1][=N]
InChI: InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,11,16H,(H,17,18)(H,19,20)/p-2/t11-/m0/s1
Topological polar surface area: 105.0
XLogP: 2.6
The molecule is an acetate ester obtained by the formal condensation of (3,4-dimethoxyphenyl)methanol (veratryl alcohol) with acetic acid. It is an acetate ester and a dimethoxybenzene. It derives from a (3,4-dimethoxyphenyl)methanol.
IUPAC name: (3,4-dimethoxyphenyl)methyl acetate
SMILES: COc1ccc(COC(C)=O)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][=C][Ring1][O][O][C]
InChI: InChI=1S/C11H14O4/c1-8(12)15-7-9-4-5-10(13-2)11(6-9)14-3/h4-6H,7H2,1-3H3
Topological polar surface area: 44.8
XLogP: 1.2
The molecule is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It derives from a hydride of a 1H-isochromene.
IUPAC name: isochromen-1-one
SMILES: O=c1occc2ccccc12
SELFIES: [O][=C][O][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
Topological polar surface area: 26.3
XLogP: 1.9
The molecule is an organophosphate oxoanion that is the tetraanion formed from 2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA.
IUPAC name: [(2R,3S,4R,5S)-5-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)C([O-])=NCCC([O-])=NCCS
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][Branch2][Ring1][=Branch2][O][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C@@H1][Ring2][Ring1][=N][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S]
InChI: InChI=1S/C26H44N7O20P3S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-57)9-49-56(45,46)53-55(43,44)48-8-13-17(36)19(24(50-13)33-11-32-15-21(27)30-10-31-22(15)33)52-25-18(37)16(35)12(51-25)7-47-54(40,41)42/h10-13,16-20,24-25,35-38,57H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1
Topological polar surface area: 418.0
XLogP: -7.6
The molecule is an organic chloride salt composed of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium), zinc and chloride ions in a ratio of 1:1:4. Used for detection of marijuana metabolites in urine. It has a role as a histological dye. It is an organic chloride salt and a zinc molecular entity. It contains a zinc dichloride and a fast blue B.
IUPAC name: zinc;4-(4-diazonio-3-methoxyphenyl)-2-methoxybenzenediazonium;tetrachloride
SMILES: COc1cc(-c2ccc([N+]#N)c(OC)c2)ccc1[N+]#N.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
SELFIES: [C][O][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][N+1][#N][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][C][=C][Ring1][S][N+1][#N].[Cl-1].[Cl-1].[Cl-1].[Cl-1].[Zn+2]
InChI: InChI=1S/C14H12N4O2.4ClH.Zn/c1-19-13-7-9(3-5-11(13)17-15)10-4-6-12(18-16)14(8-10)20-2;;;;;/h3-8H,1-2H3;4*1H;/q+2;;;;;+2/p-4
Topological polar surface area: 74.8
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3. It is a conjugate base of a GDP-L-galactose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1
Topological polar surface area: 333.0
XLogP: -6.4
The molecule is a pentenoic acid having the double bond at position 4. It is a conjugate acid of a pent-4-enoate.
IUPAC name: pent-4-enoic acid
SMILES: C=CCCC(=O)O
SELFIES: [C][=C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
Topological polar surface area: 37.3
XLogP: 0.8
The molecule is a lysophosphatidylcholine 22:6 in which the remaining acyl group is (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl. It has a role as a human metabolite and a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: [(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
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][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1
Topological polar surface area: 105.0
XLogP: 4.6
The molecule is an epoxide that is oxirane substituted by a (4-nitrophenoxy)methyl group. It is an epoxide, a C-nitro compound and an aromatic ether. It derives from a 4-nitrophenol.
IUPAC name: 2-[(4-nitrophenoxy)methyl]oxirane
SMILES: O=[N+]([O-])c1ccc(OCC2CO2)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O]
InChI: InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2
Topological polar surface area: 67.6
XLogP: 1.4