introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one which carries a methyl group at position 3 and hydroxy groups at positions 3, 6, 8, and 9, respectively. It has a role as an Aspergillus metabolite. It is a member of phenols, an anthracenone, a tertiary alcohol, a beta-hydroxy ketone and a polyketide.
IUPAC name: 3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one
SMILES: CC1(O)CC(=O)c2c(cc3cc(O)cc(O)c3c2O)C1
SELFIES: [C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][N][O][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H14O5/c1-15(20)5-8-2-7-3-9(16)4-10(17)12(7)14(19)13(8)11(18)6-15/h2-4,16-17,19-20H,5-6H2,1H3
Topological polar surface area: 98.0
XLogP: 2.0
The molecule is an enoate ester that results from the condensation of the carboxylic acid group of 2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has a role as a plant metabolite. It is an enoate ester, an O-acyl carbohydrate and a glucoside. It derives from a 2-trans-abscisic acid and a D-glucopyranose.
IUPAC name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
SMILES: CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C][=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]
InChI: InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19?,21?/m1/s1
Topological polar surface area: 154.0
XLogP: -0.2
The molecule is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12, two oxo substituents at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from a spartioidine.
IUPAC name: (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES: C=C1C/C(=C\C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23
SELFIES: [C][=C][C][/C][=Branch1][Ring1][=C][\C][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][O-1][C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Branch1][C][C][O][C@H1][Ring1][S][Ring1][=N]
InChI: InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1
Topological polar surface area: 90.9
XLogP: 0.1
The molecule is a member of the class of triazoles that is 2,2-dimethylpentane that is substituted at positions 2, 3, and 5 by hydroxy, 1,2,4-triazol-1-yl, and p-chlorophenyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes and a secondary alcohol.
IUPAC name: 1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILES: CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3
Topological polar surface area: 50.9
XLogP: 3.2
The molecule is a macrocyclic organosiloxane composed from seven units of dimethylsiloxane. It has a role as a marine xenobiotic metabolite. It is an organosiloxane and a macrocycle.
IUPAC name: 2,2,4,4,6,6,8,8,10,10,12,12,14,14-tetradecamethyl-1,3,5,7,9,11,13-heptaoxa-2,4,6,8,10,12,14-heptasilacyclotetradecane
SMILES: C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
SELFIES: [C][Si][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][O]
InChI: InChI=1S/C14H42O7Si7/c1-22(2)15-23(3,4)17-25(7,8)19-27(11,12)21-28(13,14)20-26(9,10)18-24(5,6)16-22/h1-14H3
Topological polar surface area: 64.599
The molecule is a branched amino hexasaccharide consisting of a D-glucosyl residue beta-linked to a 3-aminopropyl group and which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4). Its conjugation to the carrier protein CRM197 elicits an immune response to type III Group B Streptococcus (GBSIII) indicating that it may suffice as a synthetic vaccine antigen. It is an amino hexasaccharide and a glycoside. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-(3-aminopropoxy)-4-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](OCCCN)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][=Branch1][O][C][C][C][N][O][C@H1][Branch2][=Branch1][Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@@H1][Ring2][=Branch1][P][O]
InChI: InChI=1S/C48H82N4O34/c1-14(58)50-24-17(61)7-48(47(73)74,85-39(24)27(63)18(62)8-53)86-41-30(66)21(11-56)79-46(36(41)72)83-38-23(81-42(75-6-4-5-49)26(32(38)68)52-16(3)60)13-76-44-34(70)33(69)37(22(12-57)80-44)82-45-35(71)40(29(65)20(10-55)78-45)84-43-25(51-15(2)59)31(67)28(64)19(9-54)77-43/h17-46,53-57,61-72H,4-13,49H2,1-3H3,(H,50,58)(H,51,59)(H,52,60)(H,73,74)/t17-,18+,19+,20+,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-,48-/m0/s1
Topological polar surface area: 605.0
XLogP: -14.9
The molecule is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of a (2R)-1-aminopropan-2-ol.
IUPAC name: [(2R)-2-hydroxypropyl]azanium
SMILES: C[C@@H](O)C[NH3+]
SELFIES: [C][C@@H1][Branch1][C][O][C][NH3+1]
InChI: InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1
Topological polar surface area: 47.9
XLogP: -1.0
The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z)-icosatrienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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][=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/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.2
The molecule is a hydroperoxy fatty acid anion that is the conjugate base of 12(R)-HPETE, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HPETE.
IUPAC name: (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
SMILES: CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][Branch1][S][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1
Topological polar surface area: 69.6
XLogP: 5.9
The molecule is a tripeptide composed of two L-glutamic acid and one glycine residues joined in sequence. It has a role as a metabolite. It derives from a L-glutamic acid and a glycine.
IUPAC name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(O)=NCC(=O)O
SELFIES: [N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H19N3O8/c13-6(1-3-8(16)17)11(22)15-7(2-4-9(18)19)12(23)14-5-10(20)21/h6-7H,1-5,13H2,(H,14,23)(H,15,22)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1
Topological polar surface area: 196.0
XLogP: -4.9
The molecule is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is a member of triazoles and a member of phenols. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.
IUPAC name: 2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]phenol
SMILES: Oc1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1
SELFIES: [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C]
InChI: InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H
Topological polar surface area: 71.2
XLogP: 4.3
The molecule is an organic heterotetracyclic compound that is 7-phenyl-5-imino-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid in which the imino hydrogen is replaced by a 2,4-disulfophenyl group. The disodium salt is the biological stain 'azocarmine B'. It is an arenesulfonic acid, an imine and an organic heterotetracyclic compound. It is a conjugate acid of an azocarmine B(2-).
IUPAC name: 4-[(7-phenyl-3-sulfobenzo[a]phenazin-5-ylidene)amino]benzene-1,3-disulfonic acid
SMILES: O=S(=O)(O)c1ccc(N=c2cc3n(-c4ccccc4)c4ccccc4nc-3c3ccc(S(=O)(=O)O)cc23)c(S(=O)(=O)O)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][P][N][=C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][N][Ring1][#Branch2][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C28H19N3O9S3/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17/h1-16H,(H,32,33,34)(H,35,36,37)(H,38,39,40)
Topological polar surface area: 216.0
XLogP: 2.7
The molecule is a member of the class of p-quinones resulting from the formal oxidation of the hydroquinone moiety of 5,7,8-trihydroxy-6-methoxy-2H-chromen-2-one. It is a member of p-quinones and an organic heterobicyclic compound. It derives from a sideretin (reduced form).
IUPAC name: 7-hydroxy-6-methoxychromene-2,5,8-trione
SMILES: COC1=C(O)C(=O)c2oc(=O)ccc2C1=O
SELFIES: [C][O][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][C][Ring1][=N][=O]
InChI: InChI=1S/C10H6O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,14H,1H3
Topological polar surface area: 89.9
XLogP: 0.3
The molecule is a hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and a hydroxy-amino acid. It is a tautomer of a 4-hydroxy-L-threonine zwitterion.
IUPAC name: (2S,3S)-2-amino-3,4-dihydroxybutanoic acid
SMILES: N[C@H](C(=O)O)[C@H](O)CO
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1
Topological polar surface area: 104.0
XLogP: -4.0
The molecule is a long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function. It is a conjugate base of an elaidic acid.
IUPAC name: (E)-octadec-9-enoate
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+
Topological polar surface area: 40.1
XLogP: 7.9
The molecule is a 3-acyl-sn-glycerol that is the R-enantiomer of 2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is a 1-monolauroylglycerol, a 3-acyl-sn-glycerol and a dodecanoate ester. It is an enantiomer of a 1-lauroyl-sn-glycerol.
IUPAC name: [(2R)-2,3-dihydroxypropyl] dodecanoate
SMILES: CCCCCCCCCCCC(=O)OC[C@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1
Topological polar surface area: 66.8
XLogP: 4.2
The molecule is the L-enantiomer of methioninate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a L-methionine. It is an enantiomer of a D-methioninate.
IUPAC name: (2S)-2-amino-4-methylsulfanylbutanoate
SMILES: CSCC[C@H](N)C(=O)[O-]
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1
Topological polar surface area: 91.4
XLogP: -1.2
The molecule is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has a role as a herbicide. It derives from a hydride of a 4,4'-bipyridine.
IUPAC name: 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILES: C[n+]1ccc(-c2cc[n+](C)cc2)cc1
SELFIES: [C][N+1][=C][C][=C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
Topological polar surface area: 7.8
XLogP: 1.7
The molecule is a dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4Z-geoisomer). It is an enol and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate. It is a tautomer of a (4Z)-2-oxohept-4-enedioic acid.
IUPAC name: (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid
SMILES: O=C(O)C/C=C\C=C(/O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][/C][=C][\C][=C][Branch1][C][/O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1-,5-3-
Topological polar surface area: 94.8
XLogP: 0.2
The molecule is a monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid. It is a conjugate base of an oxamic acid.
IUPAC name: oxamate
SMILES: NC(=O)C(=O)[O-]
SELFIES: [N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1
Topological polar surface area: 83.2
XLogP: -0.3
The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 2-ethyl-6-methylphenyl group at position 4 and a methyl group at position 5. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a delta-lactam.
IUPAC name: 4-(2-ethyl-6-methylphenyl)-5-methylmorpholin-3-one
SMILES: CCc1cccc(C)c1N1C(=O)COCC1C
SELFIES: [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch1][C]
InChI: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
Topological polar surface area: 29.5
XLogP: 2.5
The molecule is an acyl monophosphate(1-). It is a conjugate base of a formyl dihydrogen phosphate. It is a conjugate acid of a formyl phosphate(2-).
IUPAC name: formyl hydrogen phosphate
SMILES: O=COP(=O)([O-])O
SELFIES: [O][=C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-1
Topological polar surface area: 86.7
XLogP: -1.6
The molecule is the aminophenol which has the single amino substituent located ortho to the phenolic -OH group. It has a role as a bacterial metabolite.
IUPAC name: 2-aminophenol
SMILES: Nc1ccccc1O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
Topological polar surface area: 46.2
XLogP: 0.6
The molecule is the anionic form of a fluorescent dye derived from a polyhalogenated fluorescin. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid anion. It derives from a fluorescin. It is a conjugate base of a rose bengal free acid.
IUPAC name: 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILES: O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12
SELFIES: [O][=C][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][Branch1][C][I][C][Branch1][C][O-1][=C][Branch1][C][I][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/p-2
Topological polar surface area: 89.5
XLogP: 8.9
The molecule is a ring assembly that is phenoxyacetic acid in which the phenyl group has been substituted at position 2 by chlorine, position 4 by fluorine, and position 5 by a 5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl group. Its esters, particularly the ethyl ester (flufenpyr-ethyl), are used as contact herbicides for the control of broad-leaved weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a monocarboxylic acid, an aromatic ether, a pyridazinone, a member of monofluorobenzenes and a member of monochlorobenzenes.
IUPAC name: 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetic acid
SMILES: Cc1c(C(F)(F)F)cnn(-c2cc(OCC(=O)O)c(Cl)cc2F)c1=O
SELFIES: [C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=C][Ring1][N][F][C][Ring2][Ring1][#Branch1][=O]
InChI: InChI=1S/C14H9ClF4N2O4/c1-6-7(14(17,18)19)4-20-21(13(6)24)10-3-11(25-5-12(22)23)8(15)2-9(10)16/h2-4H,5H2,1H3,(H,22,23)
Topological polar surface area: 79.2
XLogP: 2.6
The molecule is a carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is a carbamate ester, a member of benzoic acids and a dicarboxylic acid monoamide.
IUPAC name: 4-[[(3S)-3-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamoyloxymethyl]benzoic acid
SMILES: CN(C)C(=O)[C@H]1CC2(N=C(O)OCc3ccc(C(=O)O)cc3)CCC1CC2
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H26N2O5/c1-22(2)17(23)16-11-20(9-7-14(16)8-10-20)21-19(26)27-12-13-3-5-15(6-4-13)18(24)25/h3-6,14,16H,7-12H2,1-2H3,(H,21,26)(H,24,25)/t14?,16-,20?/m0/s1
Topological polar surface area: 95.9
XLogP: 1.9
The molecule is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidogalactopyranose moiety has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino pentasaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc and a beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.
IUPAC name: [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](N=C(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][Ring2][#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@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][P][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][C@@H1][Ring2][Branch1][N][O]
InChI: InChI=1S/C34H58N2O28S/c1-8-17(42)22(47)24(49)32(56-8)63-29-23(48)18(43)11(4-37)59-34(29)62-27-16(36-10(3)41)30(51)57-14(20(27)45)7-55-31-15(35-9(2)40)21(46)26(13(6-39)60-31)61-33-25(50)28(64-65(52,53)54)19(44)12(5-38)58-33/h8,11-34,37-39,42-51H,4-7H2,1-3H3,(H,35,40)(H,36,41)(H,52,53,54)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28-,29+,30?,31+,32-,33-,34-/m0/s1
Topological polar surface area: 476.0
XLogP: -10.0