introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sesquiterpenoid that is a carboxylic ester obtained by the formal condensation of the 6-hydroxy group of cyclodec-4-en-1-one which is also substituted by an acetyl, a methyl and a methylidene group at positions 7, 4 and 10 respectively with the carboxy group of pent-2-enoic acid substituted with a hydroxy and a methyl group at position 4. It is an antiplasmodial drug isolated from a Caribbean gorgonian coral Eunicea sp. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, a carboxylic ester, a tertiary alcohol and a sesquiterpenoid.
IUPAC name: [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate
SMILES: C=C1CC[C@@H](C(C)=O)[C@@H](OC(=O)/C=C/C(C)(C)O)/C=C(\C)CCC1=O
SELFIES: [C][=C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][O][/C][=C][Branch1][C][\C][C][C][C][Ring2][Ring1][#Branch1][=O]
InChI: InChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1
Topological polar surface area: 80.7
XLogP: 1.6
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-beta-D-fucofuranose. It is a conjugate base of a dTDP-beta-D-fucofuranose.
IUPAC name: [(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][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@@H1][O][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13+,15+/m1/s1
Topological polar surface area: 257.0
XLogP: -4.4
The molecule is a hydroperoxy fatty ester that is the methyl ester of 12-hydroperoxy-20-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It is a polyunsaturated fatty ester, a hydroperoxy fatty ester, a fatty acid methyl ester and an omega-hydroxy fatty ester.
IUPAC name: methyl (5Z,8Z,10E,14Z)-12-hydroperoxy-20-hydroxyicosa-5,8,10,14-tetraenoate
SMILES: COC(=O)CCC/C=C\C/C=C\C=C\C(C/C=C\CCCCCO)OO
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][#Branch2][C][/C][=C][\C][C][C][C][C][O][O][O]
InChI: InChI=1S/C21H34O5/c1-25-21(23)18-14-10-5-3-2-4-8-12-16-20(26-24)17-13-9-6-7-11-15-19-22/h3-5,8-9,12-13,16,20,22,24H,2,6-7,10-11,14-15,17-19H2,1H3/b5-3-,8-4-,13-9-,16-12+
Topological polar surface area: 76.0
XLogP: 4.0
The molecule is a benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a N-methylpiperazine, a member of benzamides, an acetylenic compound, an imidazopyridazine and a member of (trifluoromethyl)benzenes.
IUPAC name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
Topological polar surface area: 65.8
XLogP: 4.1
The molecule is a carboxylic ester obtained by formal condensation of that carboxy group of {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid with the hydroxy group of 7-hydroxy-4-methylchromen-2-one. It is a benzodioxine, a member of chromones, a member of coumarins and a carboxylic ester.
IUPAC name: (4-methyl-2-oxochromen-7-yl) 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILES: Cc1oc2cc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2
SELFIES: [C][C][O][C][=C][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
InChI: InChI=1S/C30H22O9/c1-16-11-27(31)39-24-14-20(5-6-21(16)24)38-28(32)15-36-19-4-7-22-25(13-19)37-17(2)29(30(22)33)18-3-8-23-26(12-18)35-10-9-34-23/h3-8,11-14H,9-10,15H2,1-2H3
Topological polar surface area: 107.0
XLogP: 4.6
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of vancomycin aglycone. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone.
IUPAC name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-[[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
SMILES: CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O
SELFIES: [C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][Branch2][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring2][N][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][=Branch1][Branch1][O]
InChI: InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1
Topological polar surface area: 414.0
XLogP: 0.0
The molecule is an organic bromide salt of distigmine. It is an anticholinesterase drug used for the treatment of myasthenia gravis and postoperative urinary retention. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor. It is a pyridinium salt and an organic bromide salt. It contains a distigmine.
IUPAC name: (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate;dibromide
SMILES: CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1.[Br-].[Br-]
SELFIES: [C][N][Branch2][Ring1][O][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][N+1][Branch1][C][C][=C][Ring1][#Branch1].[Br-1].[Br-1]
InChI: InChI=1S/C22H32N4O4.2BrH/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20;;/h9-14,17-18H,5-8,15-16H2,1-4H3;2*1H/q+2;;/p-2
Topological polar surface area: 66.8
The molecule is a homocarnosine that has S configuration. It has a role as a human metabolite. It is a homocarnosine, a N-acyl-L-alpha-amino acid, a L-histidine derivative and a dipeptide. It is a tautomer of a L-homocarnosine zwitterion.
IUPAC name: (2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILES: NCCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
Topological polar surface area: 121.0
XLogP: -3.6
The molecule is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an (11S)-hydroxy substituent and a 14S,15S-epoxy group. It has a role as a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a hydroxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-).
IUPAC name: (5Z,8Z,11S,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid
SMILES: CCCCC[C@@H]1O[C@H]1/C=C/[C@@H](O)C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18-,19-/m0/s1
Topological polar surface area: 70.1
XLogP: 4.0
The molecule is a member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9. It has a role as a phytoestrogen, an antibacterial agent, a plant metabolite and an antimicrobial agent.
IUPAC name: (6aS,11aS)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
SMILES: Oc1ccc2c(c1)OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21
SELFIES: [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@@][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Ring1][S][Ring1][O]
InChI: InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1
Topological polar surface area: 79.2
XLogP: 1.2
The molecule is a hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. It has a role as a human metabolite. It is a seco-cholestane, a hydroxy seco-steroid, a member of D3 vitamins, a secondary alcohol and a steroid hormone.
IUPAC name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
Topological polar surface area: 20.2
XLogP: 7.9
The molecule is an organic sodium salt and a one-carbon compound. It has a role as an antacid and a food anticaking agent. It contains a hydrogencarbonate.
IUPAC name: sodium;hydrogen carbonate
SMILES: O=C([O-])O.[Na+]
SELFIES: [O][=C][Branch1][C][O-1][O].[Na+1]
InChI: InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
Topological polar surface area: 60.4
The molecule is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a methicillin(1-).
IUPAC name: (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: COc1cccc(OC)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
SELFIES: [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1
Topological polar surface area: 131.0
XLogP: 1.2
The molecule is a monocarboxylic acid anion that is the conjugate base of dihydroferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antioxidant, a human xenobiotic metabolite, a mouse metabolite and a plant metabolite. It is a conjugate base of a dihydroferulic acid.
IUPAC name: 3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILES: COc1cc(CCC(=O)O)ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][O][O-1]
InChI: InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)/p-1
Topological polar surface area: 69.6
XLogP: 1.3
The molecule is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering).
IUPAC name: (1R,2R,5R,8R,9S,10R,11S,12S,13R)-12-hydroxy-11,13-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](C)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@@][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H26O5/c1-9-6-19-8-11(9)4-5-12(19)20-7-10(2)15(21)18(3,17(24)25-20)14(20)13(19)16(22)23/h10-15,21H,1,4-8H2,2-3H3,(H,22,23)/t10-,11-,12-,13-,14-,15+,18+,19+,20-/m1/s1
Topological polar surface area: 83.8
XLogP: 2.1
The molecule is a trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. It has a role as an antineoplastic agent and a metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC
SELFIES: [C][O][C][=C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=Ring1][P][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][O][C]
InChI: InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3
Topological polar surface area: 115.0
XLogP: 2.8
The molecule is a borate ion. It is a conjugate base of a boric acid. It is a conjugate acid of a hydrogenborate.
IUPAC name: dihydrogen borate
SMILES: [O-]B(O)O
SELFIES: [O-1][B][Branch1][C][O][O]
InChI: InChI=1S/BH2O3/c2-1(3)4/h2-3H/q-1
Topological polar surface area: 63.5
The molecule is tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug and a protein synthesis inhibitor. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
IUPAC name: (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILES: CN(C)[C@@H]1C(=O)C(C(O)=NCO)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][Branch2][C][Branch1][C][O][=N][C][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][S][Ring2][Ring1][Branch1]
InChI: InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-29,32,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1
Topological polar surface area: 188.0
XLogP: -1.5
The molecule is a member of the class of pterocarpans that is the 3-O-methyl ether of (+)-6a-hydroxymaackiain (the 6aR,12aR stereoisomer). A phytoalexin found in pods of garden peas (Pisum sativum) and other plants of the pea family, including Tephrosia candida. It has a role as a phytoalexin and a plant metabolite. It is a member of pterocarpans, a tertiary alcohol and an aromatic ether. It derives from a (+)-6a-hydroxymaackiain.
IUPAC name: (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
SMILES: COc1ccc2c(c1)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@][Branch1][C][O][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][O][C@H1][Ring1][#C][Ring1][#Branch2][O][C][O][Ring1][=Branch2]
InChI: InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1
Topological polar surface area: 66.4
XLogP: 1.7
The molecule is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4.
IUPAC name: (3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
SMILES: Cc1ccc(O)c(O)c1CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][C@@H1][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
Topological polar surface area: 74.6
XLogP: 2.5
The molecule is an enone in which a 4-hydroxyphenyl group is attached to the beta-carbon atom of but-3-en-2-one. It is a member of phenols and an enone.
IUPAC name: (E)-4-(4-hydroxyphenyl)but-3-en-2-one
SMILES: CC(=O)/C=C/c1ccc(O)cc1
SELFIES: [C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+
Topological polar surface area: 37.3
XLogP: 1.7
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of cis-4-coumaric acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a cis-4-coumaric acid.
IUPAC name: 4-[(Z)-2-carboxyethenyl]phenolate
SMILES: O=C(O)/C=C\c1ccc([O-])cc1
SELFIES: [O][=C][Branch1][C][O][/C][=C][\C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3-
Topological polar surface area: 60.4
XLogP: 2.1
The molecule is an acyl monophosphate in which the acyl group specified is acetyl. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of an acetyl phosphate(1-).
IUPAC name: phosphono acetate
SMILES: CC(=O)OP(=O)(O)O
SELFIES: [C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)
Topological polar surface area: 83.8
XLogP: -1.5
The molecule is the 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent, an intercalator and a histological dye. It contains a 3,6-diamino-10-methylacridinium.
IUPAC name: 10-methylacridin-10-ium-3,6-diamine;chloride
SMILES: C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
SELFIES: [C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][S].[Cl-1]
InChI: InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H
Topological polar surface area: 55.9
The molecule is an organic chloride salt composed of 3,7-diaminophenothiazin-5-ium and chloride ions in a 1:1 ratio. A strongly metachromatic dye, useful for the staining of acid mucopolysaccharides. It is also a common nuclear stain and can be used for the demonstration of Nissl substance in nerve cells of the CNS. It has a role as a histological dye and a fluorochrome. It contains a thionine cation.
IUPAC name: (7-aminophenothiazin-3-ylidene)azanium;chloride
SMILES: Cl.N=c1ccc2nc3ccc(N)cc3sc-2c1
SELFIES: [Cl].[N][=C][C][=C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C12H9N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6,13H,14H2;1H
Topological polar surface area: 89.3