introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an amino group at position 2. It has a role as a carcinogenic agent.
IUPAC name: 3-methylimidazo[4,5-f]quinolin-2-amine
SMILES: Cn1c(=N)[nH]c2c3cccnc3ccc21
SELFIES: [C][N][C][=Branch1][C][=N][NH1][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][Ring1][=C]
InChI: InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)
Topological polar surface area: 56.7
XLogP: 1.5
The molecule is a pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has a role as a plant metabolite. It is a lactone, a pyrrolizidine alkaloid and a tertiary alcohol. It derives from a senecionan. It is a conjugate base of a senecionine(1+).
IUPAC name: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES: C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
SELFIES: [C][/C][=C][/C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][C][N][C][C][C@@H1][Branch1][#Branch1][O][C][Ring2][Ring1][Ring2][=O][C@@H1][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
Topological polar surface area: 76.1
XLogP: 1.1
The molecule is a diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, an analgesic and an antiinfective agent. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a benzoate ester, a tertiary alcohol, a tertiary amino compound and a tetrol. It derives from a hydride of an aconitane.
IUPAC name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES: COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC
SELFIES: [C][O][C][C@][C][N][Branch1][C][C][C][C@@H1][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][#Branch2][C@@][Ring1][#Branch1][Branch1][O][C@@H1][Branch1][Ring1][O][C][C][C@H1][Ring1][S][O][C@@H1][C][C@@][Branch1][C][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][C@][Ring2][Ring1][N][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O][C]
InChI: InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
Topological polar surface area: 147.0
XLogP: -0.7
The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4 of 4-hydroxybenzyl 3,4-dihydroxybenzoate via a glycosidic linkage. It is isolated from the trunk barks of Amburana cearensis and exhibits antimalarial, neuroprotective, hepatoprotective and antioxidant activities. It has a role as a metabolite, an antimalarial, a neuroprotective agent, a hepatoprotective agent and an antioxidant. It is a member of catechols, a beta-D-glucoside and a benzoate ester.
IUPAC name: [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate
SMILES: O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)c(O)c1
SELFIES: [O][=C][Branch2][Ring2][Ring1][O][C][C][=C][C][=C][Branch2][Ring1][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][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C20H22O10/c21-8-15-16(24)17(25)18(26)20(30-15)29-12-4-1-10(2-5-12)9-28-19(27)11-3-6-13(22)14(23)7-11/h1-7,15-18,20-26H,8-9H2/t15-,16-,17+,18-,20-/m1/s1
Topological polar surface area: 166.0
XLogP: 0.7
The molecule is a D-alpha-amino acid anion resulting from the removal of the proton from the carboxy group of N-acetyl-D-methionine. It is a conjugate base of a N-acetyl-D-methionine. It is an enantiomer of a N-acetyl-L-methionine(1-).
IUPAC name: (2R)-2-acetamido-4-methylsulfanylbutanoate
SMILES: CSCC[C@@H](N=C(C)[O-])C(=O)O
SELFIES: [C][S][C][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m1/s1
Topological polar surface area: 94.5
XLogP: 0.7
The molecule is a monocarboxylic acid anion resulting forom the deprotonation of the caroxy group of zealexin A1. The major speciess at pH 7.3. It has a role as a phytoalexin. It is a conjugate base of a zealexin A1.
IUPAC name: (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylate
SMILES: CC1(C)CCC=C([C@@H]2CC=C(C(=O)[O-])CC2)C1
SELFIES: [C][C][Branch1][C][C][C][C][C][=C][Branch1][S][C@@H1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][C][Ring1][S]
InChI: InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/p-1/t11-/m1/s1
Topological polar surface area: 40.1
XLogP: 4.3
The molecule is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration. It is a selinene and a member of octahydronaphthalenes.
IUPAC name: (3S,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES: C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][C][C][=C][Branch1][C][C][C@@H1][Ring1][Branch2][C][Ring1][N]
InChI: InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is a monocarboxylic acid amide that is piroxicam in which the pyrid-2-yl group is replaced by a 5-methyl-1,2-oxazol-3-yl group. A non-steroidal anti-inflammatory drug, it was withdrawn from the market in the 1980s following its association with cases of Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug and an antirheumatic drug. It is a benzothiazine, a member of isoxazoles and a monocarboxylic acid amide.
IUPAC name: 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide
SMILES: Cc1cc(=NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)[nH]o1
SELFIES: [C][C][=C][C][=Branch2][Ring1][=C][=N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][NH1][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
Topological polar surface area: 121.0
XLogP: 3.0
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is a conjugate base of an oscr#15-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch1][P][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][Ring1][O]
InChI: InChI=1S/C37H62N7O21P3S/c1-22-23(45)17-24(46)36(62-22)59-15-10-8-6-4-5-7-9-11-27(48)69-16-14-39-26(47)12-13-40-34(51)31(50)37(2,3)19-61-68(57,58)65-67(55,56)60-18-25-30(64-66(52,53)54)29(49)35(63-25)44-21-43-28-32(38)41-20-42-33(28)44/h9,11,20-25,29-31,35-36,45-46,49-50H,4-8,10,12-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/b11-9+/t22-,23+,24+,25+,29+,30+,31-,35+,36+/m0/s1
Topological polar surface area: 459.0
XLogP: -3.7
The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2. It has a role as an anti-ulcer drug, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, a xenobiotic and an environmental contaminant. It is a member of benzimidazoles, a member of pyridines, an aromatic ether, an organofluorine compound and a sulfoxide. It is a conjugate acid of a pantoprazole(1-).
IUPAC name: 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole
SMILES: COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
SELFIES: [C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][=Branch1][O][C]
InChI: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
Topological polar surface area: 106.0
XLogP: 2.4
The molecule is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23R stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1alpha,25-dihydroxyvitamin D3 in vivo. It is a member of oxolanes and a hydroxycalciol. It derives from a calcitriol.
IUPAC name: (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4R)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]2(C)C[C@@H](CC(C)(C)O)CO2)C[C@@H](O)C[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Ring2][Branch2][=C][\C][=C][/C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][O][Ring1][O][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22-,23+,24+,25+,27+,28+/m1/s1
Topological polar surface area: 69.9
XLogP: 3.7
The molecule is a butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle. It has a role as a food acidity regulator and a fundamental metabolite. It is a conjugate acid of a fumarate(1-).
IUPAC name: (E)-but-2-enedioic acid
SMILES: O=C(O)/C=C/C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Topological polar surface area: 74.6
XLogP: -0.3
The molecule is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a (9Z)-17-hydroxyoctadec-9-enoate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside.
IUPAC name: (Z)-17-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoate
SMILES: CC(CCCCCC/C=C\CCCCCCCC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch2][Ring1][Branch1][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][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/C24H44O8/c1-18(31-24-23(30)22(29)21(28)19(17-25)32-24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20(26)27/h2-3,18-19,21-25,28-30H,4-17H2,1H3,(H,26,27)/p-1/b3-2-/t18?,19-,21-,22+,23-,24-/m1/s1
Topological polar surface area: 140.0
XLogP: 4.6
The molecule is a hydrochloride obtained by combining PD-153035 with one equivalent of hydrochloric acid. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a PD-153035(1+).
IUPAC name: N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
SMILES: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC.Cl
SELFIES: [C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C].[Cl]
InChI: InChI=1S/C16H14BrN3O2.ClH/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11;/h3-9H,1-2H3,(H,18,19,20);1H
Topological polar surface area: 56.3
The molecule is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a methyl group at position 3 and a nitro group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It is an organic thiophosphate and a C-nitro compound. It derives from a 4-nitro-m-cresol.
IUPAC name: dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
SMILES: COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
SELFIES: [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
Topological polar surface area: 106.0
XLogP: 3.3
The molecule is a ginkgolide in which the pro-R hydrogens at positions 6, 12, and 17 of the 8-tert-butyl-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1,11).0(3,7).0(7,11).0(13,17)]nonadecane-5,15,18-trione ginkgolide skeleton have been replaced by hydroxy groups. It has a role as a neuroprotective agent, a platelet-activating factor receptor antagonist and an antineoplastic agent. It is a diterpene lactone and a ginkgolide.
IUPAC name: (1R,3R,6R,8S,10R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
SMILES: C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O
SELFIES: [C][C@@H1][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C][C@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C@@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][O][O][C@@][Ring1][P][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1][C@@][Ring2][Ring1][N][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20-/m1/s1
Topological polar surface area: 149.0
XLogP: -0.4
The molecule is the alpha-amino-acid anion formed by proton loss from the carboxy group of 5-hydroxylysine. It is a conjugate base of a 5-hydroxylysine.
IUPAC name: 2,6-diamino-5-hydroxyhexanoate
SMILES: NCC(O)CCC(N)C(=O)[O-]
SELFIES: [N][C][C][Branch1][C][O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p-1
Topological polar surface area: 112.0
XLogP: -3.6
The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) having a 6-O-malonyl-beta-D-glucosyl residue attached at the 7-hydroxy position It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a dimethoxyflavone, a dihydroxyflavone, a beta-D-glucoside and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.
IUPAC name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][#C][O][C@@H1][O][C@H1][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][C][=C][Ring2][Ring1][=Branch2][O][Ring2][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C26H26O15/c1-36-16-3-10(4-17(37-2)22(16)32)14-7-13(28)21-12(27)5-11(6-15(21)40-14)39-26-25(35)24(34)23(33)18(41-26)9-38-20(31)8-19(29)30/h3-7,18,23-27,32-35H,8-9H2,1-2H3,(H,29,30)/t18-,23-,24+,25-,26-/m1/s1
Topological polar surface area: 228.0
XLogP: 0.5
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-N-hydroxy-beta-L-evernosamine(2-); major species at pH 7.3. It is a conjugate base of a dTDP-N-hydroxy-beta-L-evernosamine.
IUPAC name: [(2R,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CO[C@H]1[C@H](C)O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c([O-])nc3=O)C[C@@H]2O)C[C@]1(C)NO
SELFIES: [C][O][C@H1][C@H1][Branch1][C][C][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O-1][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C][C@][Ring2][Ring1][S][Branch1][C][C][N][O]
InChI: InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1
Topological polar surface area: 238.0
XLogP: -3.5
The molecule is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is acetate. It is a cobalt salt and an acetate salt.
IUPAC name: cobalt(2+);diacetate
SMILES: CC(=O)[O-].CC(=O)[O-].[Co+2]
SELFIES: [C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[Co+2]
InChI: InChI=1S/2C2H4O2.Co/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
Topological polar surface area: 80.3
The molecule is a docosanoid anion that is the conjugate base of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid.
IUPAC name: (14E,19Z)-7,16,17-trihydroxydocosa-8,10,12,14,19-pentaenoate
SMILES: CC/C=C\CC(O)C(O)/C=C/C=CC=CC=CC(O)CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-7,9-10,12,14,17,19-21,23-25H,2,8,11,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4?,7-5?,9-3-,14-10?,17-12+
Topological polar surface area: 101.0
XLogP: 4.1
The molecule is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of quinazolines, a member of 6-aminopurines and a biaryl.
IUPAC name: 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILES: Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O]
InChI: InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
Topological polar surface area: 102.0
XLogP: 2.8
The molecule is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a broad-spectrum fungicide and bird and animal repellent that is also used to accelerate the vulcanisation of rubber. It has a role as an apoptosis inducer and an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a zinc(2+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
IUPAC name: zinc;N,N-dimethylcarbamodithioate
SMILES: CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Zn+2]
InChI: InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2
Topological polar surface area: 72.7
The molecule is the inosine phosphate that has a triphosphate group at the 5'-position. It is an intermediate in the metabolism of purine. It has a role as a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a purine ribonucleoside 5'-triphosphate and an inosine phosphate. It is a conjugate acid of an ITP(3-) and an ITP(4-).
IUPAC name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][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][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 269.0
XLogP: -5.1
The molecule is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains a 3,7-diamino-5-phenylphenazin-5-ium.
IUPAC name: 10-phenylphenazin-10-ium-2,8-diamine;chloride
SMILES: Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1.[Cl-]
SELFIES: [N][C][=C][C][=C][N][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1].[Cl-1]
InChI: InChI=1S/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H
Topological polar surface area: 68.8
The molecule is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.
IUPAC name: (6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
SMILES: CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
SELFIES: [C][N][C][C@@H1][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch1][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
Topological polar surface area: 66.0
XLogP: 1.4