introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid anion that is the conjugate base of clonixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a clonixin.
IUPAC name: 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate
SMILES: Cc1c(Cl)cccc1Nc1ncccc1C(=O)[O-]
SELFIES: [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/p-1
Topological polar surface area: 65.0
XLogP: 4.4
The molecule is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3. It has a role as a plant metabolite. It is a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
IUPAC name: 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILES: CC(C)=CC1C(C(=O)O)C1(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C]
InChI: InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)
Topological polar surface area: 37.3
XLogP: 3.4
The molecule is a phosphate monoester that is 1,3-dihydroxypentane-2,4-dione carrying a phospho at position 1. It has a role as a bacterial metabolite. It is a beta-diketone, a secondary alcohol, a phosphate monoester, a methyl ketone and a secondary alpha-hydroxy ketone. It is a conjugate acid of a 3-hydroxy-2,4-dioxopentyl phosphate(2-).
IUPAC name: (3-hydroxy-2,4-dioxopentyl) dihydrogen phosphate
SMILES: CC(=O)C(O)C(=O)COP(=O)(O)O
SELFIES: [C][C][=Branch1][C][=O][C][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)
Topological polar surface area: 121.0
XLogP: -2.5
The molecule is an unsaturated heparin disaccharide that is 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by a 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranosiduronic acid moiety. Sequence: DUA2S-GlcNS. It is an oligosaccharide sulfate, an unsaturated heparin disaccharide and a member of sulfamic acids. It is a conjugate acid of a HP_dp02_0008(3-).
IUPAC name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2CO)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][O][Ring2][Ring1][N]
InChI: InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1
Topological polar surface area: 293.0
XLogP: -4.9
The molecule is a pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist.
IUPAC name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene
SMILES: Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
SELFIES: [C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
Topological polar surface area: 0.0
XLogP: 6.4
The molecule is a myo-inositol monophosphate derivative that is 1D-myo-inositol substituted at position 1 by an sn-glycero-3-phospho group. It has a role as an Escherichia coli metabolite. It is a member of sn-glycerol 3-phosphates and a myo-inositol monophosphate derivative. It is a conjugate acid of a 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol.
IUPAC name: [(2R)-2,3-dihydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: O=P(O)(OC[C@H](O)CO)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][=Branch2][O][C][C@H1][Branch1][C][O][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4?,5-,6+,7-,8-,9?/m1/s1
Topological polar surface area: 197.0
XLogP: -5.6
The molecule is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of propylene 1,2-bis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of a propylene 1,2-bis(dithiocarbamic acid).
IUPAC name: N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
SMILES: CC(CN=C([S-])[S-])N=C(S)S
SELFIES: [C][C][Branch1][Branch2][C][N][=C][Branch1][C][S-1][S-1][N][=C][Branch1][C][S][S]
InChI: InChI=1S/C5H10N2S4/c1-3(7-5(10)11)2-6-4(8)9/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11)/p-2
Topological polar surface area: 90.2
XLogP: 1.7
The molecule is a lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. It has a role as a diagnostic agent and a human metabolite. It is a lactam and an imidazolidinone. It derives from a creatine.
IUPAC name: 2-amino-3-methyl-4H-imidazol-5-one
SMILES: CN1CC(O)=NC1=N
SELFIES: [C][N][C][C][Branch1][C][O][=N][C][Ring1][=Branch1][=N]
InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Topological polar surface area: 58.7
XLogP: -1.8
The molecule is a monohydroxybenzoic acid in which the hydroxy group is ortho- to the carboxylic acid group and which has a nitro substituent para- to the phenolic hydroxy group. It is a monohydroxybenzoic acid and a member of 4-nitrophenols. It is a conjugate acid of a 5-nitrosalicylate.
IUPAC name: 2-hydroxy-5-nitrobenzoic acid
SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)
Topological polar surface area: 103.0
XLogP: 2.3
The molecule is a steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4ccc([O-])c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O-1][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,16-19,21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/p-1/t11-,12-,14+,16+,17+,18+,19-,21+,23-,24+/m1/s1
Topological polar surface area: 160.0
XLogP: 2.6
The molecule is the (R)-stereoisomer of lactaldehyde. It has a role as an Escherichia coli metabolite, a mouse metabolite and a human metabolite.
IUPAC name: (2R)-2-hydroxypropanal
SMILES: C[C@@H](O)C=O
SELFIES: [C][C@@H1][Branch1][C][O][C][=O]
InChI: InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1
Topological polar surface area: 37.3
XLogP: -0.5
The molecule is a 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has a role as an antineoplastic agent, an anabolic agent and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.
IUPAC name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@][Ring1][=Branch1][Branch1][C][C][O]
InChI: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.4
The molecule is dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid. It is a dicarboxylic acid dianion and a cephalosporin carboxylic acid anion. It is a conjugate base of a (7R)-7-(4-carboxybutanamido)cephalosporanic acid.
IUPAC name: (6R,7R)-3-(acetyloxymethyl)-7-(4-carboxylatobutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C([O-])CCCC(=O)[O-])[C@H]2SC1
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][=C][Branch1][C][O-1][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-2/t11-,14-/m1/s1
Topological polar surface area: 181.0
XLogP: -0.4
The molecule is a polyketide that is a member of the manumycin family of antibiotics and exhibits strong antibacterial, antifungal, and antineoplastic activities. Isolated from from the actinomycete bacterium Streptomyces nodosus subsp. asukaensis. It has a role as an antibacterial agent, an antifungal agent, an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an enamide, an epoxide, an organic heterobicyclic compound, a polyketide, a tertiary alcohol and a secondary carboxamide. It derives from a 4-hydroxyprotoasukamycin.
IUPAC name: (2E,4E,6E)-7-cyclohexyl-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide
SMILES: O=C1CCC(O)=C1N=C(O)/C=C/C=C/C=C/[C@]1(O)C=C(N=C(O)/C=C/C=C/C=C/C2CCCCC2)C(=O)[C@H]2O[C@H]21
SELFIES: [O][=C][C][C][C][Branch1][C][O][=C][Ring1][=Branch1][N][=C][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C@][Branch1][C][O][C][=C][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][O][C@H1][Ring1][Ring1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C31H34N2O7/c34-23-17-18-24(35)27(23)33-26(37)16-10-3-4-11-19-31(39)20-22(28(38)29-30(31)40-29)32-25(36)15-9-2-1-6-12-21-13-7-5-8-14-21/h1-4,6,9-12,15-16,19-21,29-30,34,39H,5,7-8,13-14,17-18H2,(H,32,36)(H,33,37)/b2-1+,4-3+,12-6+,15-9+,16-10+,19-11+/t29-,30-,31+/m1/s1
Topological polar surface area: 145.0
XLogP: 3.5
The molecule is an organic potassium salt having 4-hydroxy-3-methoxybenzene-1-sulfonate as the counterion. Commonly used as an expectorant. It has a role as an expectorant. It is an organosulfonate salt and a potassium salt. It contains a 4-hydroxy-3-methoxybenzene-1-sulfonate.
IUPAC name: potassium;4-hydroxy-3-methoxybenzenesulfonate
SMILES: COc1cc(S(=O)(=O)O)ccc1[O-].[K+]
SELFIES: [C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O-1].[K+1]
InChI: InChI=1S/C7H8O5S.K/c1-12-7-4-5(13(9,10)11)2-3-6(7)8;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
Topological polar surface area: 95.0
The molecule is a 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime. It has a role as a flavouring agent, a pheromone and a Maillard reaction product.
IUPAC name: 2-(2-methylpropyl)-1,3-thiazole
SMILES: CC(C)Cc1nccs1
SELFIES: [C][C][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
Topological polar surface area: 41.1
XLogP: 2.6
The molecule is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. It is an organic heterotetracyclic compound, an oxacycle and an organonitrogen heterocyclic compound.
IUPAC name: 5-amino-11,14-dihydroxy-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14lambda5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-1,3(8),4,9,11-pentaen-7-one
SMILES: N=c1nc(O)c2nc3c(nc2[nH]1)OC1COP(=O)(O)OC1=C3O
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=N][C][=C][Branch1][Branch2][N][=C][Ring1][=Branch1][NH1][Ring1][O][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Ring1][Branch2][=C][Ring1][#C][O]
InChI: InChI=1S/C10H8N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2,16H,1H2,(H,18,19)(H3,11,13,14,15,17)
Topological polar surface area: 179.0
XLogP: -2.9
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid.
IUPAC name: (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-27H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 40.1
XLogP: 9.9
The molecule is a indolocarbazole alkaloid that is staurosporine substituted by hydroxy groups at positions 3, 8 and 9 and an oxo group at position 7. Isolated from Cystodytes solitus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a polyphenol. It derives from a staurosporine.
IUPAC name: (2S,3R,4R,6R)-11,22,23-trihydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaene-16,18-dione
SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccc(O)c(O)c3c3c4c(c5c6cc(O)ccc6n2c5c31)C(O)=NC4=O
SELFIES: [C][N][C@@H1][C][C@H1][O][C@@][Branch1][C][C][Branch1][=Branch1][C@@H1][Ring1][#Branch1][O][C][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][N][C][Ring1][#Branch2][=C][Ring1][=C][Ring2][Ring1][#Branch1][C][Branch1][C][O][=N][C][Ring1][P][=O]
InChI: InChI=1S/C28H24N4O7/c1-28-25(38-3)12(29-2)9-16(39-28)31-13-5-4-10(33)8-11(13)17-20-21(27(37)30-26(20)36)19-18-14(6-7-15(34)24(18)35)32(28)23(19)22(17)31/h4-8,12,16,25,29,33-35H,9H2,1-3H3,(H,30,36,37)/t12-,16-,25-,28+/m1/s1
Topological polar surface area: 147.0
XLogP: 2.1
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 2, 4, 7, 8 and 9 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
IUPAC name: 2,4,7,8,9-pentachlorodibenzofuran-3-ol
SMILES: Oc1c(Cl)cc2c(oc3cc(Cl)c(Cl)c(Cl)c32)c1Cl
SELFIES: [O][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Ring1][N][=C][Ring1][P][Cl]
InChI: InChI=1S/C12H3Cl5O2/c13-4-2-6-7(9(16)8(4)15)3-1-5(14)11(18)10(17)12(3)19-6/h1-2,18H
Topological polar surface area: 33.4
XLogP: 5.9
The molecule is an organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion. It has a role as a fluorochrome. It contains a lucifer yellow carbohydrazide dye(2-).
IUPAC name: dilithium;6-amino-2-(hydrazinecarbonylamino)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonate
SMILES: NN=C([O-])NN1C(=O)c2cc(S(=O)(=O)[O-])cc3c(N)c(S(=O)(=O)O)cc(c23)C1=O.[Li+].[Li+]
SELFIES: [N][N][=C][Branch1][C][O-1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=Branch1][#Branch1][=C][Ring2][Ring1][Ring1][Ring1][O][C][Ring2][Ring1][#Branch1][=O].[Li+1].[Li+1]
InChI: InChI=1S/C13H11N5O9S2.2Li/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15;;/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
Topological polar surface area: 262.0
The molecule is a 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions.
IUPAC name: 2-methyl-4,5-dihydro-1,3-oxazole
SMILES: CC1=NCCO1
SELFIES: [C][C][=N][C][C][O][Ring1][Branch1]
InChI: InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3
Topological polar surface area: 21.6
XLogP: -0.2
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-diene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid. It is a tautomer of a (4Z)-2-oxohept-4-enedioate.
IUPAC name: (3Z,5Z)-7-hydroxy-6-oxido-7-oxohepta-3,5-dienoate
SMILES: O=C([O-])C/C=C\C=C(/[O-])C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][/C][=C][\C][=C][Branch1][C][/O-1][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)/p-2/b2-1-,5-3-
Topological polar surface area: 101.0
XLogP: 1.5
The molecule is indoline substituted with hydroxy groups at C-5 and -6 and a carboxy group at C-2, and with S stereochemistry at C-2. It has a role as a metabolite. It is a member of indoles and a hydroxy monocarboxylic acid.
IUPAC name: (2S)-5,6-dihydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
SMILES: O=C(O)[C@@H]1Cc2cc(O)c(O)cc2N1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][N][Ring1][O]
InChI: InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1
Topological polar surface area: 89.8
XLogP: 0.9
The molecule is a tetrapeptide composed of two L-alanine units linked to two L-aspartic acid units by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILES: C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H22N4O9/c1-5(15)11(23)16-6(2)12(24)17-7(3-9(19)20)13(25)18-8(14(26)27)4-10(21)22/h5-8H,3-4,15H2,1-2H3,(H,16,23)(H,17,24)(H,18,25)(H,19,20)(H,21,22)(H,26,27)/t5-,6-,7-,8-/m0/s1
Topological polar surface area: 225.0
XLogP: -5.1
The molecule is an anthracycline obtained by hydrolysis of the methyl ester group of aclacinomycin T. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 15-demethylaclacinomycin T zwitterion.
IUPAC name: (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Ring2][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1
Topological polar surface area: 174.0
XLogP: 0.5
The molecule is a member of the class of nectriapyrones that is 2H-pyran-2-one which is substituted at positions 3, 4, 5 and 6 by methyl, hydroxy, methyl and but-2-en-2-yl groups, respectively. It is a secondary metabolite produced by Aspergillus fumigatus and inhibits germination of spores of the inducing Streptomyces rapamycinicus. It has a role as an Aspergillus metabolite. It is an organic hydroxy compound and a member of nectriapyrones.
IUPAC name: 6-[(E)-but-2-en-2-yl]-4-hydroxy-3,5-dimethylpyran-2-one
SMILES: C/C=C(\C)c1oc(=O)c(C)c(O)c1C
SELFIES: [C][/C][=C][Branch1][C][\C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][O][C][=Ring1][=Branch2][C]
InChI: InChI=1S/C11H14O3/c1-5-6(2)10-7(3)9(12)8(4)11(13)14-10/h5,12H,1-4H3/b6-5+
Topological polar surface area: 46.5
XLogP: 2.1
The molecule is a pyrazoles which is pyrazole-3-carboxylic acid substituted by an oxo group at position 5, a 4-sulfophenyl group at position 1 and (4-sulfophenyl)diazenyl group at position 4. It is an azo compound, a member of pyrazoles, a monocarboxylic acid and an arenesulfonic acid. It is a conjugate acid of a tartrazine(3-).
IUPAC name: 5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
SMILES: O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1
SELFIES: [O][=C][Branch1][C][O][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][S][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)
Topological polar surface area: 220.0
XLogP: 0.4
The molecule is a 2-hydroxyoctadecanoate that has S configuration. The conjugate base of (S)-2-hydroxystearic acid obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (S)-2-hydroxyoctadecanoic acid. It is an enantiomer of a (R)-2-hydroxyoctadecanoate.
IUPAC name: (2S)-2-hydroxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCC[C@H](O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1
Topological polar surface area: 60.4
XLogP: 8.1