introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate, the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosaminyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
IUPAC name: (2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4S,5R,6R)-6-(azaniumylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CN)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][O][C@@H1][O][C@H1][Branch2][Ring2][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][N][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C27H46N2O21/c1-6(31)29-10-12(33)21(49-26-17(38)13(34)11(32)7(3-28)45-26)9(47-24(10)43-2)5-44-25-19(40)16(37)20(8(4-30)46-25)48-27-18(39)14(35)15(36)22(50-27)23(41)42/h7-22,24-27,30,32-40H,3-5,28H2,1-2H3,(H,29,31)(H,41,42)/t7-,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22+,24-,25-,26+,27-/m1/s1
Topological polar surface area: 373.0
XLogP: -9.6
The molecule is an angular ortho-fused polycyclic arene consisting of four fused benzene rings. It is an ortho-fused polycyclic arene and a member of tetraphenes.
IUPAC name: benzo[a]anthracene
SMILES: c1ccc2cc3c(ccc4ccccc43)cc2c1
SELFIES: [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]
InChI: InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
Topological polar surface area: 0.0
XLogP: 5.8
The molecule is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum. It has a role as a Penicillium metabolite. It is an organic heterotetracyclic compound, a member of imidazoles, a lactam, an enol and an indole alkaloid. It derives from a glandicoline B.
IUPAC name: (1R,9S,14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES: C=CC(C)(C)[C@]12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(O)=N[C@@]31N(OC)c1ccccc12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C@][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][/C][=Branch1][=Branch2][=C][/C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@][Ring1][N][Ring2][Ring1][C][N][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m1/s1
Topological polar surface area: 111.0
XLogP: 3.0
The molecule is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a D-glucarate(1-).
IUPAC name: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILES: O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1
Topological polar surface area: 161.0
XLogP: -1.8
The molecule is a member of the class of imidazoles carrying dimethylsulfamyl, cyano, chloro and 4-tolyl substituents at positions 1, 2, 4 and 5 respectively. A fungicide used mainly for controlling Oomycete and Plasmodiophora diseases on potatoes and tomatoes. It is a skin and eye irritant and is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of imidazoles, an organochlorine compound, a nitrile, a member of sulfamides, a sulfonamide fungicide and an imidazole fungicide.
IUPAC name: 4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide
SMILES: Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][O][C][=C][Branch1][C][Cl][N][=C][Branch1][Ring1][C][#N][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
Topological polar surface area: 87.4
XLogP: 2.6
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of tetrahydroalstonine. The major microspecies at pH 7.3. It is a conjugate acid of a tetrahydroalstonine.
IUPAC name: methyl (1S,15S,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCC4=C([NH2+]c5ccccc54)[C@@H]3C[C@H]12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][O][C@@H1][Branch1][C][C][C@@H1][C][N][C][C][C][=C][Branch1][N][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@H1][Ring1][=N][C][C@H1][Ring2][Ring1][=Branch1][Ring1][P]
InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16-,19-/m0/s1
Topological polar surface area: 55.8
XLogP: 2.7
The molecule is a mycolate ester formed by esterification of (2R,3R)-3-hydroxy-2-tetradecyldocosanoic acid with the 6-OH of beta-D-glucose. It derives from a D-glucopyranose.
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyldocosanoate
SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O)[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][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36(43)35(32-30-28-26-24-22-16-14-12-10-8-6-4-2)41(47)49-34-37-38(44)39(45)40(46)42(48)50-37/h35-40,42-46,48H,3-34H2,1-2H3/t35-,36-,37-,38-,39+,40-,42-/m1/s1
Topological polar surface area: 137.0
XLogP: 14.1
The molecule is an optically active form of phenylalaninium having D-configuration. It is a conjugate acid of a D-phenylalanine. It is an enantiomer of a L-phenylalaninium.
IUPAC name: [(1R)-1-carboxy-2-phenylethyl]azanium
SMILES: [NH3+][C@H](Cc1ccccc1)C(=O)O
SELFIES: [NH3+1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1
Topological polar surface area: 64.9
XLogP: -1.5
The molecule is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a fundamental metabolite and a drug metabolite. It derives from a uracil.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES: O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 119.0
XLogP: -2.0
The molecule is a beta-D-glucoside compound having a (3-methylbutanoyl)phloroglucinyl moiety at the anomeric position. Isolated from the whole plant of Indigofera heterantha, it exhibits lipoxygenase inhibitory activity. It has a role as a metabolite and a lipoxygenase inhibitor. It is a beta-D-glucoside, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
IUPAC name: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
SMILES: CC(C)CC(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][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][O]
InChI: InChI=1S/C17H24O9/c1-7(2)3-9(20)13-10(21)4-8(19)5-11(13)25-17-16(24)15(23)14(22)12(6-18)26-17/h4-5,7,12,14-19,21-24H,3,6H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1
Topological polar surface area: 157.0
XLogP: 0.3
The molecule is an acridinium ion resulting from the protonation of the ring nitrogen of 9-aminoacridine. The major species at pH 7.3. It is a conjugate acid of a 9-aminoacridine.
IUPAC name: acridin-10-ium-9-amine
SMILES: [NH2+]=c1c2ccccc2[nH]c2ccccc12
SELFIES: [NH2+1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1
Topological polar surface area: 40.2
XLogP: 3.0
The molecule is a dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a tertiary alpha-hydroxy ketone. It derives from a dTDP-L-glucose.
IUPAC name: [(2R,4R,6S)-4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@@](C)(O)C(=O)[C@H](C)O3)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][Ring1][#Branch2][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,17+/m0/s1
Topological polar surface area: 228.0
XLogP: -3.2
The molecule is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is the 3-hydroxyl derivative of ikarugamycin and isolated from Micromonospora sp. K310. It has a role as a marine metabolite, a bacterial metabolite and an antibacterial agent. It is an azamacrocycle, an organic heteropentacyclic compound, an enone, a lactam and a polyketide. It derives from an ikarugamycin.
IUPAC name: (1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,24R,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,18-tetraene-20,27,28-trione
SMILES: CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\C(O)=NCC[C@@H](O)[C@@H]5N=C(O)/C(=C(O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C)C5=O
SELFIES: [C][C][C@H1][C@@H1][C][=C][C@@H1][C@H1][C][/C][=C][\C][Branch1][C][O][=N][C][C][C@@H1][Branch1][C][O][C@@H1][N][=C][Branch1][C][O][/C][=Branch2][Ring1][#Branch2][=C][Branch1][C][O][/C][=C][/C@@H1][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][N][C][C@H1][Ring2][Ring1][#C][C][C][Ring1][P][=O]
InChI: InChI=1S/C29H38N2O5/c1-3-17-15(2)13-21-19(17)8-9-20-18-5-4-6-25(34)30-12-11-24(33)27-28(35)26(29(36)31-27)23(32)10-7-16(18)14-22(20)21/h4,6-10,15-22,24,27,32-33H,3,5,11-14H2,1-2H3,(H,30,34)(H,31,36)/b6-4-,10-7+,26-23-/t15-,16-,17-,18+,19+,20-,21+,22+,24-,27+/m1/s1
Topological polar surface area: 116.0
XLogP: 4.0
The molecule is a N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively. It has a role as a H1-receptor antagonist, an anxiolytic drug, a dermatologic drug, an antipruritic drug and an anticoronaviral agent. It is a N-alkylpiperazine, a hydroxyether and a member of monochlorobenzenes.
IUPAC name: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
SMILES: OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
SELFIES: [O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2
Topological polar surface area: 35.9
XLogP: 3.7
The molecule is a tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxyhexyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone.
IUPAC name: 1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthracene-9,10-dione
SMILES: CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3
Topological polar surface area: 135.0
XLogP: 4.0
The molecule is a dipeptide that is Glu-Glu in which one of the amino terminal hydrogens is replaced by a beta-citryl group. It derives from a citric acid and a Glu-Glu.
IUPAC name: 3-[[(2S)-4-carboxy-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioic acid
SMILES: O=C(O)CC[C@H](N=C(O)[C@H](CCC(=O)O)N=C(O)C(O)(CC(=O)O)CC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring2][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H22N2O13/c19-9(20)3-1-7(13(27)17-8(14(28)29)2-4-10(21)22)18-15(30)16(31,5-11(23)24)6-12(25)26/h7-8,31H,1-6H2,(H,17,27)(H,18,30)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,28,29)/t7-,8-/m0/s1
Topological polar surface area: 265.0
XLogP: -3.5
The molecule is a carbonate salt in which the counter-ion is iron in the +2 oxidation state. It is a carbonate salt, a one-carbon compound, an iron molecular entity and a carbonate mineral.
IUPAC name: iron(2+);carbonate
SMILES: O=C([O-])[O-].[Fe+2]
SELFIES: [O][=C][Branch1][C][O-1][O-1].[Fe+2]
InChI: InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
Topological polar surface area: 63.2
The molecule is tetraanion of P(1),P(4)-bis(5'-adenosyl) tetraphosphate arising from deprotonation of the tetraphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Branch1][P][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 445.0
XLogP: -8.6
The molecule is a member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a difluorobenzene, a conazole antifungal drug, a triazole antifungal drug and a tertiary alcohol. It derives from a 1,3-difluorobenzene. It derives from a hydride of a 1H-1,2,4-triazole.
IUPAC name: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
SELFIES: [O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]
InChI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
Topological polar surface area: 81.6
XLogP: 0.4
The molecule is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,8aS-enantiomer). It is a cadinene and a delta-cadinene. It is an enantiomer of a (+)-delta-cadinene.
IUPAC name: (1R,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
SMILES: CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1
SELFIES: [C][C][=C][C@H1][C][=Branch1][#C][=C][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring1][=C]
InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1
Topological polar surface area: 0.0
XLogP: 3.8
The molecule is an ammonium ion resulting from the protonation of the non-formylated amino group of arformoterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an arformoterol. It is an enantiomer of a (S,S)-formoterol(1+).
IUPAC name: [(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-1-(4-methoxyphenyl)propan-2-yl]azanium
SMILES: COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc(O)c(N=CO)c2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][=C][O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1/t13-,19+/m1/s1
Topological polar surface area: 95.4
XLogP: 1.8
The molecule is a 3beta-hydroxy steroid that is 4-methylergosta-7,24(28)-dien-3-ol substituted by additional hydroxy groups at positions 2 and 21 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa and exhibits cytotoxic activity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a 3beta-hydroxy steroid, a 21-hydroxy steroid and a triol.
IUPAC name: (2R,3R,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
SMILES: C=C(CC[C@@H](CO)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][S][C][C][C@@H1][Branch1][Ring1][C][O][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H48O3/c1-17(2)18(3)7-8-20(16-30)23-11-12-24-21-9-10-22-19(4)27(32)26(31)15-29(22,6)25(21)13-14-28(23,24)5/h9,17,19-20,22-27,30-32H,3,7-8,10-16H2,1-2,4-6H3/t19-,20-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1
Topological polar surface area: 60.7
XLogP: 6.4
The molecule is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine.
IUPAC name: 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;iodide
SMILES: CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21.[I-]
SELFIES: [C][C][N][C][=Branch2][Ring1][=N][=C][C][=C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N+1][=Ring1][=N][C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][#C].[I-1]
InChI: InChI=1S/C25H27Cl4N4.HI/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 15.3
The molecule is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has a role as a water-soluble vitamin, a vitamin C, a coenzyme, a flour treatment agent, a food antioxidant, a plant metabolite and a cofactor. It is a conjugate acid of a L-ascorbate. It is an enantiomer of a D-ascorbic acid.
IUPAC name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILES: O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
SELFIES: [O][=C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Branch1][C][O][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
Topological polar surface area: 107.0
XLogP: -1.6
The molecule is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a steroid saponin, a steroid ester, a deoxyglucose derivative, a monosaccharide derivative, an acetate ester and a monocarboxylic acid.
IUPAC name: (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][=Branch1][=N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][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][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C@H1][Ring2][Ring1][O][C][C][C@][Ring2][Ring2][C][Ring2][Ring1][#C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,35-,36-,37-/m0/s1
Topological polar surface area: 143.0
XLogP: 5.9