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3,383,657 | Cn1c(=O)oc2ccc(C(=O)c3ccccc3)cc21 | CID is 3383657,compound_name is 3-methyl-5-(phenylcarbonyl)-1,3-benzoxazol-2(3H)-one,cid_paras is 3383657,Molecular_Weight is 253.25,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 253.07389321,Monoisotopic_Mass is 253.07389321,Topological_Polar_Surface_Area is 46.6,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 376.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
20,089,768 | OCC(Cc1ccccc1)Nc1ncnc2[nH]cnc12 | CID is 20089768,compound_name is 3-phenyl-2-(7H-purin-6-ylamino)propan-1-ol,cid_paras is 20089768,Molecular_Weight is 269.3,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 269.12766012,Monoisotopic_Mass is 269.12766012,Topological_Polar_Surface_Area is 86.7,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 297.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
14,838,566 | Cc1cc(N2CCN(S(C)(=O)=O)CC2)ncn1 | CID is 14838566,compound_name is 4-(4-Methanesulfonylpiperazin-1-yl)-6-methylpyrimidine,cid_paras is 14838566,Molecular_Weight is 256.33,XLogP3 is 0.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 256.09939694,Monoisotopic_Mass is 256.09939694,Topological_Polar_Surface_Area is 74.8,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 346.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
3,878 | Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 | This molecule is a widely used antiseizure medication that is a rare but well known cause of idiosyncratic liver injury, that can be severe and even fatal., This molecule is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a geroprotector. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene., This molecule is an antiepileptic drug belonging in the phenyltriazine class. It is used in the treatment of both epilepsy and as a mood stabilizer in bipolar disorder. This molecule is the first medication since lithium granted Food and Drug Administration (FDA) approval for the maintenance treatment of bipolar type I. It is approved for use in more than 30 countries. This molecule has relatively few side-effects and does not require laboratory monitoring. While it is indicated for epilepsy and bipolar disorders, there is evidence that lamotrigine could have some clinical efficacy in certain neuropathic pain states., This molecule is an Anti-epileptic Agent and Mood Stabilizer. The mechanism of action of lamotrigine is as an Organic Cation Transporter 2 Inhibitor and Dihydrofolate Reductase Inhibitor. The physiologic effect of lamotrigine is by means of Decreased Central Nervous System Disorganized Electrical Activity., This molecule is a synthetic phenyltriazine with antiepileptic and analgesic properties. This molecule enhances the action of gamma-aminobutyric acid, an inhibitory neurotransmitter, which may result in a reduction of pain-related transmission of signals along nerve fibers. This agent may also inhibit voltage-gated sodium channels, suppress glutamate release, and inhibit serotonin reuptake. (NCI04), This molecule is an anticonvulsant drug used in the treatment of epilepsy and bipolar disorder. For epilepsy it is used to treat partial seizures, primary and secondary tonic-clonic seizures, and seizures associated with Lennox-Gastaut syndrome. This molecule also acts as a mood stabilizer. It is the first medication since lithium granted Food and Drug Administration (FDA) approval for the maintenance treatment of bipolar type I. Chemically unrelated to other anticonvulsants, lamotrigine has relatively few side-effects and does not require blood monitoring. The exact way lamotrigine works is unknown. |
14,820,812 | Cc1cc(=O)c(N)nn1-c1cc(C(F)(F)F)ccc1Cl | CID is 14820812,compound_name is 3-Amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyridazin-4-one,cid_paras is 14820812,Molecular_Weight is 303.67,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 1,Exact_Mass is 303.0386241,Monoisotopic_Mass is 303.0386241,Topological_Polar_Surface_Area is 58.7,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 475.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
3,076,427 | O=C(CN1CCCC1=O)N1CCN(c2cccc(Cl)c2)CC1 | CID is 3076427,compound_name is Piperazine, 1-(3-chlorophenyl)-4-((2-oxo-1-pyrrolidinyl)acetyl)-,cid_paras is 3076427,Molecular_Weight is 321.8,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 321.1244046,Monoisotopic_Mass is 321.1244046,Topological_Polar_Surface_Area is 43.9,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 424.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
63,120 | Cc1cccnc1-n1c(C)nc2ccccc2c1=O | CID is 63120,compound_name is 2-Methyl-3-(3-methylpyridin-2-yl)quinazolin-4-one,cid_paras is 63120,Molecular_Weight is 251.28,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 251.105862047,Monoisotopic_Mass is 251.105862047,Topological_Polar_Surface_Area is 45.6,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 393.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
16,639,206 | CC1(C)Oc2cc(C(N)=O)sc2C(N2CCCC2=O)C1O | CID is 16639206,compound_name is 6-Hydroxy-5,5-dimethyl-7-(2-oxopyrrolidin-1-yl)-6,7-dihydrothieno[3,2-b]pyran-2-carboxamide,cid_paras is 16639206,Molecular_Weight is 310.37,XLogP3 is 0.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 310.09872823,Monoisotopic_Mass is 310.09872823,Topological_Polar_Surface_Area is 121,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 470.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
442,342 | O=C(CCc1ccc(O)cc1)c1ccc(O)cc1O | This molecule is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', and 4' respectively. It has a role as an anti-allergic agent, an anti-asthmatic agent, an antioxidant and a metabolite. It is a polyphenol and a member of dihydrochalcones. It is functionally related to a dihydrochalcone., This molecule is a natural product found in Fadogia ancylantha, Viburnum davidii, and other organisms with data available. |
14,987,235 | Cn1c(O)c(C(=O)Nc2ccccc2)c2cccnc21 | CID is 14987235,compound_name is 1h-Pyrrolo[2,3-b]pyridine-3-carboxamide,2-hydroxy-1-methyl-n-phenyl-,cid_paras is 14987235,Molecular_Weight is 267.28,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 267.100776666,Monoisotopic_Mass is 267.100776666,Topological_Polar_Surface_Area is 67.2,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 357.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
76,847,293 | CC(C)(C)n1c(O)c(C(=O)Nc2ccccc2)c2cccnc21 | CID is 76847293,compound_name is 1h-Pyrrolo[2,3-b]pyridine-3-carboxamide,1-(1,1-dimethylethyl)-2-hydroxy-n-phenyl-,cid_paras is 76847293,Molecular_Weight is 309.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 309.147726857,Monoisotopic_Mass is 309.147726857,Topological_Polar_Surface_Area is 67.2,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 429.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
10,355,347 | COc1ccc(C(=O)NC2CCCCNC2=O)cc1 | CID is 10355347,compound_name is 4-methoxy-N-(2-oxoazepan-3-yl)benzamide,cid_paras is 10355347,Molecular_Weight is 262.3,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 262.13174244,Monoisotopic_Mass is 262.13174244,Topological_Polar_Surface_Area is 67.4,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 325.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
121,892 | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N | This molecule is known as retigabine in Europe, is a unique anticonvulsant used largely as an adjunctive agent in the treatment of partial seizures. Therapy with ezogabine has not been associated with serum aminotransferase elevations, and clinically apparent liver injury from ezogabine has yet to be reported and must be rare, if it occurs at all., This molecule is a substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An anticonvulsant used to treat seizures associated with epilepsy in adults. It has a role as an anticonvulsant and a potassium channel modulator. It is a carbamate ester, an organofluorine compound, a substituted aniline and a secondary amino compound. It is functionally related to a benzene-1,2,4-triamine., This molecule is a close structural analog of the centrally acting analgesic flupitrine. It is a neuronal potassium channel opener being developed as a first-in-class antiepileptic drug (AED) and is currently being studied in Phase 3 trials as an adjunctive treatment for partial-onset seizures in adult patients with refractory epilepsy. FDA approved in June 10, 2011 under the name of ezogabine., This molecule is a Potassium Channel Opener. The mechanism of action of ezogabine is as a Potassium Channel Opener. |
194,006 | CCC(=O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2 | This molecule is a natural product found in Nothapodytes nimmoniana with data available. |
613,105 | CCC(O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2 | CID is 613105,compound_name is Mappicine,cid_paras is 613105,Molecular_Weight is 306.4,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 306.136827821,Monoisotopic_Mass is 306.136827821,Topological_Polar_Surface_Area is 53.4,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 580.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
2,853,481 | CC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | CID is 2853481,compound_name is N-(4-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}phenyl)acetamide,cid_paras is 2853481,Molecular_Weight is 298.36,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 298.09872823,Monoisotopic_Mass is 298.09872823,Topological_Polar_Surface_Area is 92.9,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 424.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is >44.8[ug/mL](ThemeanoftheresultsatpH7.4) |
3,277,600 | Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1 | This molecule is a member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ureas, a member of indoles and a member of 1,2-thiazoles. |
44,211,255 | Cn1ccc2cc(NC(=O)Nc3cncnc3)ccc21 | CID is 44211255,compound_name is Urea,n-(1-methyl-1h-indol-5-yl)-n'-5-pyrimidinyl-,cid_paras is 44211255,Molecular_Weight is 267.29,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 267.11201006,Monoisotopic_Mass is 267.11201006,Topological_Polar_Surface_Area is 71.8,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 345.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
86,210 | CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | This molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide. |
10,914,143 | CNC(=O)c1cccc(NC(=O)Cc2cccc3ccccc23)c1 | CID is 10914143,compound_name is N-methyl-3-[(2-naphthalen-1-ylacetyl)amino]benzamide,cid_paras is 10914143,Molecular_Weight is 318.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 318.136827821,Monoisotopic_Mass is 318.136827821,Topological_Polar_Surface_Area is 58.2,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 451.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
6,919,147 | COc1ccnc(N2CCN(C(=O)c3ccco3)CC2)n1 | CID is 6919147,compound_name is 2-[4-(2-Furylcarbonyl)-1-piperazinyl]-4-methoxypyrimidine,cid_paras is 6919147,Molecular_Weight is 288.3,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 288.12224039,Monoisotopic_Mass is 288.12224039,Topological_Polar_Surface_Area is 71.7,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 360.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
6,919,148 | COc1ccnc(N2CCN(C(=O)c3ccccc3)CC2)n1 | CID is 6919148,compound_name is 2-(4-Benzoyl-1-piperazinyl)-4-methoxypyrimidine,cid_paras is 6919148,Molecular_Weight is 298.34,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 298.14297583,Monoisotopic_Mass is 298.14297583,Topological_Polar_Surface_Area is 58.6,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 365.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
22,617,956 | COc1ccnc(N2CCN(C(=O)c3ccccn3)CC2)n1 | CID is 22617956,compound_name is [4-(4-Methoxypyrimidin-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone,cid_paras is 22617956,Molecular_Weight is 299.33,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 299.1382248,Monoisotopic_Mass is 299.1382248,Topological_Polar_Surface_Area is 71.4,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 373.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,664 | NC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 | CID is 667664,compound_name is 2-[3-(3,4-Dichloro-phenyl)-ureido]-benzamide,cid_paras is 667664,Molecular_Weight is 324.2,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 323.022832,Monoisotopic_Mass is 323.022832,Topological_Polar_Surface_Area is 84.2,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 394.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
67,867,073 | Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cn1 | CID is 67867073,compound_name is 4-fluoro-N-(6-methylpyridin-3-yl)benzenesulfonamide,cid_paras is 67867073,Molecular_Weight is 266.29,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 266.05252693,Monoisotopic_Mass is 266.05252693,Topological_Polar_Surface_Area is 67.4,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 361.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
2,823,321 | O=C(Nc1ccccc1)Nc1ccc2ncccc2c1 | CID is 2823321,compound_name is 1-Phenyl-3-quinolin-6-ylurea,cid_paras is 2823321,Molecular_Weight is 263.29,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 263.105862047,Monoisotopic_Mass is 263.105862047,Topological_Polar_Surface_Area is 54,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 328.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,671 | O=C(Nc1cccnc1)Nc1cccc(C(F)(F)F)c1 | CID is 667671,compound_name is 1-(Pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea,cid_paras is 667671,Molecular_Weight is 281.23,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 281.07759644,Monoisotopic_Mass is 281.07759644,Topological_Polar_Surface_Area is 54,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 335.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
4,893,447 | O=C(Nc1cccnc1)c1cc(=O)c2ccccc2o1 | CID is 4893447,compound_name is 4-oxo-N-(pyridin-3-yl)-4H-chromene-2-carboxamide,cid_paras is 4893447,Molecular_Weight is 266.25,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 266.06914219,Monoisotopic_Mass is 266.06914219,Topological_Polar_Surface_Area is 68.3,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 433.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
3,801,739 | CC(Oc1ccc(Cl)cc1)c1ccnc2ncnn12 | CID is 3801739,compound_name is 7-[1-(4-Chlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine,cid_paras is 3801739,Molecular_Weight is 274.7,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 274.0621387,Monoisotopic_Mass is 274.0621387,Topological_Polar_Surface_Area is 52.3,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 298.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
209,209 | O=C(Cc1ccccc1)NCCc1c[nH]c2ccccc12 | CID is 209209,compound_name is N-[2-(1H-indol-3-yl)ethyl]-2-phenylacetamide,cid_paras is 209209,Molecular_Weight is 278.3,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 5,Exact_Mass is 278.141913202,Monoisotopic_Mass is 278.141913202,Topological_Polar_Surface_Area is 44.9,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 338.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
9,861,604 | COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1 | CID is 9861604,compound_name is 1-(3-(Cyclopentyloxy)-4-methoxyphenyl)-4-oxocyclohexanecarbonitrile,cid_paras is 9861604,Molecular_Weight is 313.4,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 313.1677936,Monoisotopic_Mass is 313.1677936,Topological_Polar_Surface_Area is 59.3,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 464.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
18,984,568 | COCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]1 | CID is 18984568,compound_name is N-[2-(1H-1,3-Benzimidazol-2-YL)phenyl]-2-methoxyacetamide,cid_paras is 18984568,Molecular_Weight is 281.31,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 281.11642673,Monoisotopic_Mass is 281.11642673,Topological_Polar_Surface_Area is 67,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 363.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
4,327,811 | CC(=O)Nc1ccccc1-c1nc2ccccc2o1 | CID is 4327811,compound_name is N-[2-(1,3-benzoxazol-2-yl)phenyl]acetamide,cid_paras is 4327811,Molecular_Weight is 252.27,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 252.08987763,Monoisotopic_Mass is 252.08987763,Topological_Polar_Surface_Area is 55.1,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 334.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
54,729,304 | CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O | CID is 54729304,compound_name is Ethyl 1-benzyl-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate,cid_paras is 54729304,Molecular_Weight is 324.3,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 324.111007,Monoisotopic_Mass is 324.111007,Topological_Polar_Surface_Area is 79.7,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 525.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
9,818,888 | NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2CO)cc1 | CID is 9818888,compound_name is 1-Hydroxyvaldecoxib,cid_paras is 9818888,Molecular_Weight is 330.4,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 330.06742811,Monoisotopic_Mass is 330.06742811,Topological_Polar_Surface_Area is 115,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 479.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
583,390 | COc1ccc(S(=O)(=O)NC2CCc3ccccc32)cc1OC | CID is 583390,compound_name is Benzenesulfonamide, 3,4-dimethoxy-N-(1-indanyl)-,cid_paras is 583390,Molecular_Weight is 333.4,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 333.10347926,Monoisotopic_Mass is 333.10347926,Topological_Polar_Surface_Area is 73,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 489.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is >50[ug/mL](ThemeanoftheresultsatpH7.4) |
582,683 | COc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1OC | CID is 582683,compound_name is 3,4-Dimethoxy-N-(1,2,3,4-tetrahydro-1-naphthalenyl)benzenesulfonamide,cid_paras is 582683,Molecular_Weight is 347.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 347.11912932,Monoisotopic_Mass is 347.11912932,Topological_Polar_Surface_Area is 73,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 504.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,700 | COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1OC | CID is 667700,compound_name is 2-[(3,4-Dimethoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline,cid_paras is 667700,Molecular_Weight is 333.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 333.10347926,Monoisotopic_Mass is 333.10347926,Topological_Polar_Surface_Area is 64.2,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 489.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,707 | CN(c1ccccc1)c1nc(N2CCOCC2)nc(-n2ccnc2)n1 | CID is 667707,compound_name is 2-(1-Imidazolyl)-4-(N-methyl-N-phenylamino)-6-morpholino-1,3,5-triazine,cid_paras is 667707,Molecular_Weight is 337.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 337.16510826,Monoisotopic_Mass is 337.16510826,Topological_Polar_Surface_Area is 72.2,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 414.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
11,277,418 | O=C1N=C(N2CCCCC2)CN1c1ccc(Cl)cc1 | CID is 11277418,compound_name is 1-(4-chlorophenyl)-4-(piperidin-1-yl)-1H-imidazol-2(5H)-one,cid_paras is 11277418,Molecular_Weight is 277.75,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 277.0981898,Monoisotopic_Mass is 277.0981898,Topological_Polar_Surface_Area is 35.9,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 371.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
258,989 | O=C(c1ccccn1)N1CCN(C(=O)c2ccccn2)CC1 | CID is 258989,compound_name is [4-(Pyridine-2-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone,cid_paras is 258989,Molecular_Weight is 296.32,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 296.12732577,Monoisotopic_Mass is 296.12732577,Topological_Polar_Surface_Area is 66.4,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 369.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
484,990 | COc1ccccc1CNC(=O)c1ccc2cnccc2n1 | CID is 484990,compound_name is N-[(2-methoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide,cid_paras is 484990,Molecular_Weight is 293.32,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 293.11642673,Monoisotopic_Mass is 293.11642673,Topological_Polar_Surface_Area is 64.1,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 377.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
321,729 | Nc1ncnc2c1ncn2C1OC(CO)C(O)C1F | CID is 321729,compound_name is 9-(2-Deoxy-2-fluoro-b-D-xylofuranosyl)-9H-purin-6-amine,cid_paras is 321729,Molecular_Weight is 269.23,XLogP3 is 0.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 269.09241742,Monoisotopic_Mass is 269.09241742,Topological_Polar_Surface_Area is 119,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 338.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 4,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,709 | O=C(C1c2ccccc2Oc2ccccc21)N1CCOCC1 | CID is 667709,compound_name is Morpholino(9H-xanthen-9-YL)methanone,cid_paras is 667709,Molecular_Weight is 295.3,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 295.1208434,Monoisotopic_Mass is 295.1208434,Topological_Polar_Surface_Area is 38.8,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 385.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
3,522,991 | CN(C)S(=O)(=O)N1CCN(c2ncccn2)CC1 | CID is 3522991,compound_name is n,n-Dimethyl-4-(pyrimidin-2-yl)piperazine-1-sulfonamide,cid_paras is 3522991,Molecular_Weight is 271.34,XLogP3 is -0.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 271.11029598,Monoisotopic_Mass is 271.11029598,Topological_Polar_Surface_Area is 78,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 353.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
3,075,761 | Cc1sc2[nH]c(=O)n(C3CCCCC3)c(=O)c2c1C | CID is 3075761,compound_name is Thieno(2,3-d)pyrimidine-2,4(1H,3H)-dione, 3-cyclohexyl-5,6-dimethyl-,cid_paras is 3075761,Molecular_Weight is 278.37,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 278.10889899,Monoisotopic_Mass is 278.10889899,Topological_Polar_Surface_Area is 77.6,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 395.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
5,312,145 | CNc1cc(=NS(=O)(=O)c2ccc(N)cc2)[nH]c(NC)n1 | This molecule is a sulfonamide and a member of benzenes. |
22,133,318 | COc1ccc2cc(-c3cccc(N)c3)cc(CCNC(C)=O)c2c1 | CID is 22133318,compound_name is N-[2-[3-(3-aminophenyl)-7-methoxynaphthalen-1-yl]ethyl]acetamide,cid_paras is 22133318,Molecular_Weight is 334.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 334.168127949,Monoisotopic_Mass is 334.168127949,Topological_Polar_Surface_Area is 64.4,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 442.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
401,987 | Cc1ccc(OCc2nn3c(=O)c(C)nnc3s2)cc1 | CID is 401987,compound_name is 3-methyl-7-[(4-methylphenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one,cid_paras is 401987,Molecular_Weight is 288.33,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 288.06809681,Monoisotopic_Mass is 288.06809681,Topological_Polar_Surface_Area is 91.9,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 507.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
6,919,190 | Cc1nnc2sc(COc3ccc(Cl)cc3)nn2c1=O | CID is 6919190,compound_name is 7-[(4-chlorophenoxy)methyl]-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one,cid_paras is 6919190,Molecular_Weight is 308.74,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 308.0134744,Monoisotopic_Mass is 308.0134744,Topological_Polar_Surface_Area is 91.9,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 512.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
10,015,641 | Clc1ccc(-c2c[nH]nc2N2CCOCC2)cc1 | CID is 10015641,compound_name is Morpholine, 4-[4-(4-chlorophenyl)-1H-pyrazol-3-yl]-,cid_paras is 10015641,Molecular_Weight is 263.72,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 263.0825398,Monoisotopic_Mass is 263.0825398,Topological_Polar_Surface_Area is 41.2,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 265.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
9,859,913 | COc1cccc(Oc2ccc(NC(C)=O)cc2)c1 | CID is 9859913,compound_name is N-[4-(3-Methoxy-phenoxy)-phenyl]-acetamide,cid_paras is 9859913,Molecular_Weight is 257.28,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 257.10519334,Monoisotopic_Mass is 257.10519334,Topological_Polar_Surface_Area is 47.6,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 287.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
22,456,843 | COc1ccc(C(C)Cn2cc[nH]c2=O)cc1OCC1CC1 | CID is 22456843,compound_name is 1-[2-(3-Cyclopropylmethoxy-4-methoxy-phenyl)-propyl]-1,3-dihydro-imidazol-2-one,cid_paras is 22456843,Molecular_Weight is 302.37,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 302.16304257,Monoisotopic_Mass is 302.16304257,Topological_Polar_Surface_Area is 50.8,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 422.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
135,532,702 | O=c1[nH]c(-c2ccccc2)nn1-c1ccccc1Cl | CID is 135532702,compound_name is 2-(2-Chlorophenyl)-1,2-dihydro-5-phenyl-3H-1,2,4-triazol-3-one,cid_paras is 135532702,Molecular_Weight is 271.7,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 271.0512396,Monoisotopic_Mass is 271.0512396,Topological_Polar_Surface_Area is 44.7,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 379.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
21,872,807 | CC#Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N | CID is 21872807,compound_name is 4-Amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one,cid_paras is 21872807,Molecular_Weight is 265.26,XLogP3 is -1.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 265.10625597,Monoisotopic_Mass is 265.10625597,Topological_Polar_Surface_Area is 108,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 514.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
178,983 | COc1ccc(C(=O)Nc2c(C)cccc2C)cc1 | CID is 178983,compound_name is N-(2,6-dimethylphenyl)-4-methoxybenzamide,cid_paras is 178983,Molecular_Weight is 255.31,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 255.125928785,Monoisotopic_Mass is 255.125928785,Topological_Polar_Surface_Area is 38.3,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 287.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
6,919,193 | Cc1cccc(C)c1NC(=O)c1ccc(C#N)cc1 | CID is 6919193,compound_name is 4-cyano-N-(2,6-dimethylphenyl)benzamide,cid_paras is 6919193,Molecular_Weight is 250.29,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 250.110613074,Monoisotopic_Mass is 250.110613074,Topological_Polar_Surface_Area is 52.9,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 352.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
135,406,394 | Nc1nc2c(ncn2C2CCC(CO)O2)c(=O)[nH]1 | CID is 135406394,compound_name is 2',3'-Didioxyguanosine,cid_paras is 135406394,Molecular_Weight is 251.24,XLogP3 is -0.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 251.10183929,Monoisotopic_Mass is 251.10183929,Topological_Polar_Surface_Area is 115,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 388.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
196,654 | COc1ccc(C=Cc2cc(O)c(OC)c(OC)c2)cc1O | CID is 196654,compound_name is 5-[2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-2,3-dimethoxyphenol,cid_paras is 196654,Molecular_Weight is 302.32,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 302.11542367,Monoisotopic_Mass is 302.11542367,Topological_Polar_Surface_Area is 68.2,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 359.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
3,088,564 | c1ccc(CSc2ncnc3ccccc23)nc1 | CID is 3088564,compound_name is Quinazoline, 4-((2-pyridinylmethyl)thio)-,cid_paras is 3088564,Molecular_Weight is 253.32,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 253.06736854,Monoisotopic_Mass is 253.06736854,Topological_Polar_Surface_Area is 64,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 261.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
356,786 | Nc1ncnc2c1ncn2C1OC(CO)CC1F | CID is 356786,compound_name is [5-(6-Aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol,cid_paras is 356786,Molecular_Weight is 253.23,XLogP3 is -0.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 253.0975028,Monoisotopic_Mass is 253.0975028,Topological_Polar_Surface_Area is 99.1,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 310.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
145,985 | C=CCc1c(OC(C)=O)c2cccnc2n(-c2ccccc2)c1=O | CID is 145985,compound_name is 1-Phenyl-3-(2-propenyl)-4-acetoxy-1,8-naphthyridin-2(1H)-one,cid_paras is 145985,Molecular_Weight is 320.3,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 320.11609238,Monoisotopic_Mass is 320.11609238,Topological_Polar_Surface_Area is 59.5,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 549.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
21,453 | COc1ccc(Cc2cnc(N)nc2N)cc1OC | This molecule is an aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species. It has a role as an antiparasitic agent and a drug allergen. |
10,221,179 | COc1cc(O)cc(CCc2ccc(O)c(OC)c2)c1 | This molecule is a natural product found in Cymbidium aloifolium, Cymbidium goeringii, and other organisms with data available. |
60,313,493 | COc1c(C)cnc(CSc2nccn2C)c1C | CID is 60313493,compound_name is 4-Methoxy-3,5-dimethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]pyridine,cid_paras is 60313493,Molecular_Weight is 263.36,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 263.10923335,Monoisotopic_Mass is 263.10923335,Topological_Polar_Surface_Area is 65.2,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 267.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
135,409,393 | O=c1cc(-c2ccncc2)nc(-c2cccnc2)[nH]1 | CID is 135409393,compound_name is 2-(3-Pyridyl)-6-(4-pyridyl)pyrimidin-4-one,cid_paras is 135409393,Molecular_Weight is 250.25,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 250.08546096,Monoisotopic_Mass is 250.08546096,Topological_Polar_Surface_Area is 67.2,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 410.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
396,090 | O=c1c2ccccc2oc2nc3n(c(=O)c12)CCCS3 | CID is 396090,compound_name is 3,4-dihydro-2H-chromeno[2',3':4,5]pyrimido[2,1-b][1,3]thiazine-6,7-dione,cid_paras is 396090,Molecular_Weight is 286.31,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 286.04121336,Monoisotopic_Mass is 286.04121336,Topological_Polar_Surface_Area is 84.3,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 555.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
664,518 | O=c1c2cc(Cl)ccc2oc2nc3n(c(=O)c12)CCCS3 | CID is 664518,compound_name is 14-Chloro-18-oxa-4-thia-2,8-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),2,12(17),13,15-pentaene-9,11-dione,cid_paras is 664518,Molecular_Weight is 320.8,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 0,Exact_Mass is 320.002241,Monoisotopic_Mass is 320.002241,Topological_Polar_Surface_Area is 84.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 589.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
9,926,015 | O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(F)cc1 | CID is 9926015,compound_name is N-(1-cyclopropylcarbonylpiperidin-4-yl)-4-fluorobenzamide,cid_paras is 9926015,Molecular_Weight is 290.33,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 290.14305602,Monoisotopic_Mass is 290.14305602,Topological_Polar_Surface_Area is 49.4,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 395.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
135,546,482 | NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12 | CID is 135546482,compound_name is 2-(4-Hydroxyphenyl)-1h-Benzimidazole-4-Carboxamide,cid_paras is 135546482,Molecular_Weight is 253.26,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 253.085126602,Monoisotopic_Mass is 253.085126602,Topological_Polar_Surface_Area is 92,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 342.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
17,715,348 | CC(C)CCNC(=O)c1c[nH]c2ccccc2c1=O | CID is 17715348,compound_name is N-(3-methylbutyl)-4-oxo-1H-quinoline-3-carboxamide,cid_paras is 17715348,Molecular_Weight is 258.32,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 258.136827821,Monoisotopic_Mass is 258.136827821,Topological_Polar_Surface_Area is 58.2,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 388.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
18,473,133 | CCOc1ccc2[nH]cc(C(=O)NCc3cccnc3)c(=O)c2c1 | CID is 18473133,compound_name is 6-ethoxy-4-oxo-N-(pyridin-3-ylmethyl)-1H-quinoline-3-carboxamide,cid_paras is 18473133,Molecular_Weight is 323.3,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 323.12699141,Monoisotopic_Mass is 323.12699141,Topological_Polar_Surface_Area is 80.3,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 506.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
17,946,244 | O=C(NCc1ccccc1)c1c[nH]c2c(F)cccc2c1=O | CID is 17946244,compound_name is N-benzyl-8-fluoro-4-oxo-1H-quinoline-3-carboxamide,cid_paras is 17946244,Molecular_Weight is 296.29,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 296.09610582,Monoisotopic_Mass is 296.09610582,Topological_Polar_Surface_Area is 58.2,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 471.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
10,199,259 | CC(C)c1cccc(C(C)C)c1NCc1ccccn1 | CID is 10199259,compound_name is N-(2-picolyl)-2,6-diisopropylaniline,cid_paras is 10199259,Molecular_Weight is 268.4,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 268.193948774,Monoisotopic_Mass is 268.193948774,Topological_Polar_Surface_Area is 24.9,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 259.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
6,919,209 | CC1CCC(NC(=O)c2cc3ccccc3o2)CC1 | CID is 6919209,compound_name is N-(4-Methylcyclohexyl)-2-benzofurancarboxamide,cid_paras is 6919209,Molecular_Weight is 257.33,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 257.141578849,Monoisotopic_Mass is 257.141578849,Topological_Polar_Surface_Area is 42.2,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 323.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,742 | COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1 | CID is 667742,compound_name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-furamide,cid_paras is 667742,Molecular_Weight is 284.31,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 284.11609238,Monoisotopic_Mass is 284.11609238,Topological_Polar_Surface_Area is 67.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 363.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
2,987,724 | COc1ccc2[nH]cc(CCNC(=O)C3CCCO3)c2c1 | CID is 2987724,compound_name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]tetrahydro-2-furancarboxamide,cid_paras is 2987724,Molecular_Weight is 288.34,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 288.1473925,Monoisotopic_Mass is 288.1473925,Topological_Polar_Surface_Area is 63.4,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 363.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
5,329,458 | COc1ccc(-c2cnc3c(-c4cccnc4)cnn3c2)cc1 | CID is 5329458,compound_name is 6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine,cid_paras is 5329458,Molecular_Weight is 302.3,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 302.11676108,Monoisotopic_Mass is 302.11676108,Topological_Polar_Surface_Area is 52.3,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 385.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,745 | CCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1 | CID is 667745,compound_name is ethyl 3-amino-4-cyano-1-phenyl-1H-pyrrole-2-carboxylate,cid_paras is 667745,Molecular_Weight is 255.27,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 255.100776666,Monoisotopic_Mass is 255.100776666,Topological_Polar_Surface_Area is 81,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 370.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
3,506,614 | CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCN(C(C)=O)C2 | CID is 3506614,compound_name is Ethyl 6-acetyl-2-(cyclopropanecarboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate,cid_paras is 3506614,Molecular_Weight is 336.4,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 336.1143783,Monoisotopic_Mass is 336.1143783,Topological_Polar_Surface_Area is 104,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 508.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,748 | Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1 | CID is 667748,compound_name is 4'-Chloro-2,2':6',2''-terpyridine,cid_paras is 667748,Molecular_Weight is 267.71,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 267.056325,Monoisotopic_Mass is 267.056325,Topological_Polar_Surface_Area is 38.7,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 261.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
9,900,156 | O=C(Nc1ccnc2[nH]ncc12)c1ccccc1Cl | CID is 9900156,compound_name is 2-chloro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide,cid_paras is 9900156,Molecular_Weight is 272.69,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 272.0464886,Monoisotopic_Mass is 272.0464886,Topological_Polar_Surface_Area is 70.7,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 341.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
9,944,031 | CC(C)Oc1ccccc1C(=O)Nc1ccnc2[nH]ncc12 | CID is 9944031,compound_name is 2-propan-2-yloxy-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide,cid_paras is 9944031,Molecular_Weight is 296.32,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 296.12732577,Monoisotopic_Mass is 296.12732577,Topological_Polar_Surface_Area is 79.9,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 390.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
662,625 | Cn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1 | CID is 662625,compound_name is N-(2-methyltetrazol-5-yl)-2,2-diphenylacetamide,cid_paras is 662625,Molecular_Weight is 293.32,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 293.12766012,Monoisotopic_Mass is 293.12766012,Topological_Polar_Surface_Area is 72.7,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 348.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,784 | CCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C | CID is 667784,compound_name is ethyl [4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate,cid_paras is 667784,Molecular_Weight is 315.09,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 313.98777,Monoisotopic_Mass is 313.98777,Topological_Polar_Surface_Area is 44.1,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 288.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,798 | O=C(COc1ccc(Cl)cc1Cl)Nc1nccs1 | CID is 667798,compound_name is Acetamide, 2-(2,4-dichlorophenoxy)-N-thiazol-2-yl-,cid_paras is 667798,Molecular_Weight is 303.2,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 301.9683541,Monoisotopic_Mass is 301.9683541,Topological_Polar_Surface_Area is 79.5,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 296.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
575,881 | COC1OC2COC(c3ccccc3)OC2CC1O | CID is 575881,compound_name is Methyl4,6-O-benzylidene-3-deoxy-a-D-glucopyranoside,cid_paras is 575881,Molecular_Weight is 266.29,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 266.11542367,Monoisotopic_Mass is 266.11542367,Topological_Polar_Surface_Area is 57.2,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 292.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 5,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
649,446 | CC(C)Nc1nc(NC(C)C)nc(N(C)C(N)=O)n1 | CID is 649446,compound_name is 1-(4,6-Bis-isopropylamino-[1,3,5]triazin-2-yl)-1-methyl-urea,cid_paras is 649446,Molecular_Weight is 267.33,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 267.18075832,Monoisotopic_Mass is 267.18075832,Topological_Polar_Surface_Area is 109,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 279.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
402,867 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1C(F)(F)F | CID is 402867,compound_name is Ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate,cid_paras is 402867,Molecular_Weight is 328.29,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 328.10347683,Monoisotopic_Mass is 328.10347683,Topological_Polar_Surface_Area is 67.4,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 517.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
589,837 | CC(=O)N1c2ccccc2C(Nc2ccccc2)CC1C | CID is 589837,compound_name is 1-[2-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl]ethanone,cid_paras is 589837,Molecular_Weight is 280.4,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 280.157563266,Monoisotopic_Mass is 280.157563266,Topological_Polar_Surface_Area is 32.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 364.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
648,913 | O=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21 | CID is 648913,compound_name is Benzo[1,3]dioxol-5-yl-(3,4-dihydro-2H-quinolin-1-yl)-methanone,cid_paras is 648913,Molecular_Weight is 281.3,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 281.10519334,Monoisotopic_Mass is 281.10519334,Topological_Polar_Surface_Area is 38.8,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 400.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
3,555,054 | CCC(=O)NC1CC(C(C)(C)NC(=O)CC)CC=C1C | CID is 3555054,compound_name is N-[2-methyl-5-[2-(propanoylamino)propan-2-yl]cyclohex-2-en-1-yl]propanamide,cid_paras is 3555054,Molecular_Weight is 280.41,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 280.21507814,Monoisotopic_Mass is 280.21507814,Topological_Polar_Surface_Area is 58.2,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 399.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,919 | Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 | CID is 667919,compound_name is 5-Amino-2-(5-chloro-1,3-benzoxazol-2-yl)phenol,cid_paras is 667919,Molecular_Weight is 260.67,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 260.0352552,Monoisotopic_Mass is 260.0352552,Topological_Polar_Surface_Area is 72.3,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 305.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,922 | O=C(NCc1ccccn1)c1ccc(Cl)c(Cl)c1 | CID is 667922,compound_name is 3,4-dichloro-N-(pyridin-2-ylmethyl)benzamide,cid_paras is 667922,Molecular_Weight is 281.13,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 280.0170183,Monoisotopic_Mass is 280.0170183,Topological_Polar_Surface_Area is 42,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 288.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,938 | NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2 | CID is 667938,compound_name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide,cid_paras is 667938,Molecular_Weight is 290.34,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 290.07251349,Monoisotopic_Mass is 290.07251349,Topological_Polar_Surface_Area is 114,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 404.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
2,836,990 | NC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2c1CCCC2 | CID is 2836990,compound_name is 2-(Bicyclo[2.2.1]heptane-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide,cid_paras is 2836990,Molecular_Weight is 318.4,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 318.14019912,Monoisotopic_Mass is 318.14019912,Topological_Polar_Surface_Area is 100,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 483.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 3,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,944 | Cc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C)c3)n(C)n2)c1 | CID is 667944,compound_name is 1-Methyl-N~3~,N~5~-bis(3-methylphenyl)-1H-pyrazole-3,5-dicarboxamide,cid_paras is 667944,Molecular_Weight is 348.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 348.15862589,Monoisotopic_Mass is 348.15862589,Topological_Polar_Surface_Area is 76,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 512.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
667,945 | Cn1nc(C(=O)NCc2ccccc2)cc1C(=O)NCc1ccccc1 | CID is 667945,compound_name is N,N'-dibenzyl-1-methyl-1H-pyrazole-3,5-dicarboxamide,cid_paras is 667945,Molecular_Weight is 348.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 348.15862589,Monoisotopic_Mass is 348.15862589,Topological_Polar_Surface_Area is 76,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 472.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Solubility is 1.4[ug/mL](ThemeanoftheresultsatpH7.4) |
667,989 | CC(=O)c1nnn(-c2ccccc2)c1Nc1ccccc1 | CID is 667989,compound_name is 1-(5-Anilino-1-phenyltriazol-4-yl)ethanone,cid_paras is 667989,Molecular_Weight is 278.31,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 278.11676108,Monoisotopic_Mass is 278.11676108,Topological_Polar_Surface_Area is 59.8,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 350.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |
629,657 | COc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1O | CID is 629657,compound_name is 2-[(4-Hydroxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one,cid_paras is 629657,Molecular_Weight is 324.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 324.05686342,Monoisotopic_Mass is 324.05686342,Topological_Polar_Surface_Area is 89.6,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 512.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 1,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes |