Datasets:

karina-zadorozhny

/

M320M-multi-modal-molecular-dataset

like 2

CC1(O)C(O)C(CO)OC1n1ccc2c(N)ncnc21

CID is 21910804,compound_name is 2-(4-Amino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-hydroxymethyl-3-methyl-tetrahydrofuran-3,4-diol,cid_paras is 21910804,Molecular_Weight is 280.28,XLogP3 is -1.2,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 280.117155,Monoisotopic_Mass is 280.117155,Topological_Polar_Surface_Area is 127,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 373.0,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

CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1

This molecule is a benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a member of acetamides, a member of benzamides and a substituted aniline. It is functionally related to a 1,2-phenylenediamine., This molecule has been used in trials studying the treatment of Lung Cancer, Multiple Myeloma, and Pancreatic Cancer., This molecule is an orally bioavailable substituted benzamide derivative with potential antineoplastic activity. This molecule inhibits histone deacetylation, which may result in histone hyperacetylation, followed by the induction of differentiation, the inhibition of cell proliferation, and apoptosis in susceptible tumor cell populations.

CSc1nc2ccccc2n1Cc1ccccn1

CID is 25271856,compound_name is 2-(Methylsulfanyl)-1-[(pyridin-2-yl)methyl]-1H-benzimidazole,cid_paras is 25271856,Molecular_Weight is 255.34,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 255.0830186,Monoisotopic_Mass is 255.0830186,Topological_Polar_Surface_Area is 56,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 274.0,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

Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O

This molecule is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an antitussive and an anti-asthmatic drug. It is functionally related to a 7H-xanthine., This molecule is a methylxanthine derivative with the presence of a dioxolane group in position 7. As a drug used in the treatment of asthma, doxofylline has shown similar efficacy to theophylline but with significantly fewer side effects in animal and human studies. In contrast with other xanthine derivatives, doxofylline does not significantly bind to adenosine alpha-1 or alpha-2 receptors and lacks stimulating effects. Decreased affinity for adenosine receptors may account for the better safety profile of doxofylline compared to theophylline. Unlike theophylline, doxofylline does not affect calcium influx and does not antagonize the actions of calcium channel blockers which could explain reduced cardiac adverse reactions associated with the drug. The anti-asthmatic effects of doxophylline are mediated by other mechanisms, primarily through inhibiting the activities of the phosphodiesterase (PDE) enzyme.

Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1

This molecule is a benzodiazepine receptor agonist that is used for the treatment of insomnia. This molecule has rarely been implicated in causing serum enzyme elevations and has not been reported to cause clinically apparent liver injury., This molecule is an imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position. It has a role as a central nervous system depressant, a GABA agonist and a sedative., This molecule is a hypnotic drug that was initially approved by the FDA in 1992. Zolpidem improves sleep in patients with insomnia. It is aimed for use in patients with difficulties initiating sleep. This drug decreases the time to fall asleep (sleep latency), increases the duration of sleep, and decreases the number of awakenings during sleep in patients with temporary (transient) insomnia. It is available in both immediate acting and extended release forms,. Its tolerability profile is favorable when administered according to the manufacturer’s instructions, with a low risk of drug withdrawal, drug dependence, and drug tolerance. In addition, zolpidem improves sleep quality in patients suffering from chronic insomnia and can show mild muscle relaxant properties. Research also shows that zolpidem is rapid and effective in restoring brain function for patients in a vegetative state following brain injury. This drug has the propensity to completely or partially reverse the abnormal metabolism of damaged brain cells after injury,., This molecule is a gamma-Aminobutyric Acid-ergic Agonist. The mechanism of action of zolpidem is as a GABA A Agonist. The physiologic effect of zolpidem is by means of Central Nervous System Depression., This molecule is a gamma-Aminobutyric Acid-ergic Agonist. The mechanism of action of zolpidem is as a GABA A Agonist. The physiologic effect of zolpidem is by means of Central Nervous System Depression. The chemical classification of zolpidem is Pyridines., This molecule is a prescription medication used for the treatment of insomnia, as well as some brain disorders. It is a short-acting nonbenzodiazepine hypnotic of the imidazopyridine class that potentiates gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter, by binding to GABAA receptors at the same location as benzodiazepines. It works quickly (usually within 15 minutes) and has a short half-life (two to three hours). Zolpidem has not adequately demonstrated effectiveness in maintaining sleep (unless delivered in a controlled-release form); however, it is effective in initiating sleep. Some users take zolpidem recreationally for these side effects. However, it may be less common than benzodiazepine abuse. Zolpidem can become addictive if taken for extended periods of time, due to dependence on its ability to put one to sleep or to the euphoria it can sometimes produce.

CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1

CID is 164009,compound_name is N-(4-Acetyl-2-(2,4-difluorophenoxy)phenyl)methanesulfonamide,cid_paras is 164009,Molecular_Weight is 341.3,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 341.05333539,Monoisotopic_Mass is 341.05333539,Topological_Polar_Surface_Area is 80.8,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 522.0,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

Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O

CID is 146962,compound_name is Teomorfolin,cid_paras is 146962,Molecular_Weight is 307.31,XLogP3 is -1.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 307.12805404,Monoisotopic_Mass is 307.12805404,Topological_Polar_Surface_Area is 88,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 493.0,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

CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O

This molecule is an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a tert-butyl ester.

Nc1nc2c(ncn2C2OC(CO)C(O)C2F)c(=O)[nH]1

CID is 135616173,compound_name is 9-(2-Deoxy-2-fluoro-beta-D-arabinofuranosyl)guanine,cid_paras is 135616173,Molecular_Weight is 285.23,XLogP3 is -0.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 2,Exact_Mass is 285.08733204,Monoisotopic_Mass is 285.08733204,Topological_Polar_Surface_Area is 135,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 449.0,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

CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC

CID is 164021,compound_name is Carmethizole,cid_paras is 164021,Molecular_Weight is 302.35,XLogP3 is 0.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 302.10487624,Monoisotopic_Mass is 302.10487624,Topological_Polar_Surface_Area is 120,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 344.0,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

O=C(NCCc1c[nH]c2ccccc12)c1cccnc1

CID is 65768,compound_name is Nicotredole,cid_paras is 65768,Molecular_Weight is 265.31,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 265.12151211,Monoisotopic_Mass is 265.12151211,Topological_Polar_Surface_Area is 57.8,"Unit":"Ų",Heavy_Atom_Count is 20,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

CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21

CID is 3033821,compound_name is Panadiplon,cid_paras is 3033821,Molecular_Weight is 335.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 335.1382248,Monoisotopic_Mass is 335.1382248,Topological_Polar_Surface_Area is 77,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 540.0,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

O=C1CCCN1S(=O)(=O)c1ccc(Cl)cc1

CID is 667535,compound_name is 1-(4-Chlorophenyl)sulfonylpyrrolidin-2-one,cid_paras is 667535,Molecular_Weight is 259.71,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 259.006992,Monoisotopic_Mass is 259.006992,Topological_Polar_Surface_Area is 62.8,"Unit":"Ų",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 368.0,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

O=C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1

CID is 667537,compound_name is Piperazine, 1-(3-pyridinylcarbonyl)-4-(3-(trifluoromethyl)phenyl)-,cid_paras is 667537,Molecular_Weight is 335.32,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 335.12454663,Monoisotopic_Mass is 335.12454663,Topological_Polar_Surface_Area is 36.4,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 435.0,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

CCc1c(OC)nc2nc(-c3noc(C)n3)cn2c1C

CID is 208954,compound_name is Fasiplon,cid_paras is 208954,Molecular_Weight is 273.29,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 273.12257474,Monoisotopic_Mass is 273.12257474,Topological_Polar_Surface_Area is 78.3,"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

Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1

CID is 1971,compound_name is {4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol,cid_paras is 1971,Molecular_Weight is 286.33,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 286.15420922,Monoisotopic_Mass is 286.15420922,Topological_Polar_Surface_Area is 102,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 414.0,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

CSc1c(CCC(C)O)c(O)c(C)c(O)c1C(C)=O

CID is 10085295,compound_name is 1-[2,4-Dihydroxy-5-(3-hydroxybutyl)-3-methyl-6-methylsulfanylphenyl]ethanone,cid_paras is 10085295,Molecular_Weight is 284.37,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 284.10823029,Monoisotopic_Mass is 284.10823029,Topological_Polar_Surface_Area is 103,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 310.0,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

COc1cnc2c3c(nccc13)C(=O)c1ccccc1-2

This molecule is a natural product found in Cleistopholis patens and Duguetia hadrantha with data available.

Cc1cccc(C)c1NC(=O)c1ccc(S(C)(=O)=O)cc1

CID is 14500553,compound_name is N-(2,6-dimethylphenyl)-4-methylsulfonylbenzamide,cid_paras is 14500553,Molecular_Weight is 303.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 303.09291458,Monoisotopic_Mass is 303.09291458,Topological_Polar_Surface_Area is 71.6,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 450.0,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

Cc1nc(Cn2cnc3c2c(=O)[nH]c(=O)n3C)no1

CID is 163975,compound_name is 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-((5-methyl-1,2,4-oxadiazol-3-yl)methyl)-,cid_paras is 163975,Molecular_Weight is 262.23,XLogP3 is -0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 262.0814382,Monoisotopic_Mass is 262.0814382,Topological_Polar_Surface_Area is 106,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 405.0,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

NC(=O)N1c2ccccc2CC(=O)c2ccccc21

This molecule is a keto analogue of carbamazepine and, like the parent drug, is a potent anticonvulsant used alone or in combination with other agents in the therapy of partial seizures. This molecule has been linked to rare instances of clinically apparent acute drug induced liver injury which resembles carbamazepine hepatotoxicity., This molecule is a dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen. It is a dibenzoazepine and a cyclic ketone. It contains a carbamoyl group., This molecule is an anti-epileptic medication used in the treatment of partial onset seizures that was first approved for use in the United States in 2000. It is a structural derivative of [carbamazepine] and exerts a majority of its activity via a pharmacologically active metabolite, MHD, which exists as a racemate in the blood - a pro-drug of the more active (S)-enantiomer is also marketed as a separate anti-epileptic under the name [eslicarbazepine]. Compared to other anti-epileptic drugs, which are generally metabolized via the cytochrome P450 system, oxcarbazepine has a reduced propensity for involvement in drug-drug interactions owing to its primarily reductive metabolism., This molecule is an Anti-epileptic Agent. The physiologic effect of oxcarbazepine is by means of Decreased Central Nervous System Disorganized Electrical Activity., This molecule is a dibenzazepine carboxamide derivative with an anticonvulsant property. As a prodrug, oxcarbazepine is converted to its active metabolite, 10-monohydroxy. Although the mechanism of action has not been fully elucidated, electrophysiological studies indicate this agent blocks voltage-gated sodium channels, thereby stabilizing hyper-excited neural membranes, inhibiting repetitive neuronal firing, and decreasing the propagation of synaptic impulses., This molecule is structurally a derivative of carbamazepine, adding an extra oxygen atom to the benzylcarboxamide group. This difference helps reduce the impact on the liver of metabolizing the drug, and also prevents the serious forms of anemia occasionally associated with carbamazepine. Aside from this reduction in side effects, it is thought to have the same mechanism as carbamazepine - sodium channel inhibition - and is generally used to treat partial seizures in epileptic children and adults.

O=c1c2ccccc2nc(C(F)(F)F)n1-c1ccccc1

CID is 667541,compound_name is 3-phenyl-2-(trifluoromethyl)quinazolin-4(3H)-one,cid_paras is 667541,Molecular_Weight is 290.24,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 290.0666974,Monoisotopic_Mass is 290.0666974,Topological_Polar_Surface_Area is 32.7,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 441.0,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

COc1ccc(C(N)=O)cc1C(=O)NCc1cccnc1

CID is 130587,compound_name is 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,cid_paras is 130587,Molecular_Weight is 285.3,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 285.11134135,Monoisotopic_Mass is 285.11134135,Topological_Polar_Surface_Area is 94.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 375.0,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

Cc1cc(=O)c(N)nn1-c1cccc(C(F)(F)F)c1

CID is 10221045,compound_name is 3-amino-6-methyl-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one,cid_paras is 10221045,Molecular_Weight is 269.22,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 1,Exact_Mass is 269.07759644,Monoisotopic_Mass is 269.07759644,Topological_Polar_Surface_Area is 58.7,"Unit":"Ų",Heavy_Atom_Count is 19,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

Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1

This molecule is a nonnucleoside reverse transcriptase inhibitor used in combination with other agents in the therapy of human immunodeficiency virus (HIV) infection and the acquired immune deficiency syndrome (AIDS). This molecule is associated with a high rate of serum aminotransferase elevations during therapy and is a well established cause of acute, clinically apparent liver injury., This molecule is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes., A potent, non-nucleoside reverse transcriptase inhibitor (NNRTI) used in combination with nucleoside analogues for treatment of Human Immunodeficiency Virus Type 1 (HIV-1) infection and AIDS. Structurally, nevirapine belongs to the dipyridodiazepinone chemical class., This molecule is a Human Immunodeficiency Virus 1 Non-Nucleoside Analog Reverse Transcriptase Inhibitor. The mechanism of action of nevirapine is as a Non-Nucleoside Reverse Transcriptase Inhibitor, and Cytochrome P450 3A Inducer, and Cytochrome P450 2B6 Inducer., This molecule is a benzodiazepine non-nucleoside reverse transcriptase inhibitor. In combination with other antiretroviral drugs, nevirapine reduces HIV viral loads and increases CD4 counts, thereby retarding or preventing the damage to the immune system and reducing the risk of developing AIDS., This molecule is a prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of HIV infection in adults and children. This molecule comes in three different forms: immediate-release tablets, oral suspension (a liquid), and extended-release tablets. The immediate-release tablet and liquid forms of nevirapine are approved for use in adults and children. The extended-release tablets are approved for use in adults and in children 6 years of age and older who meet certain height and weight requirements. This molecule is always used in combination with other HIV medicines., This molecule is a natural product found in Stachybotrys chartarum with data available.

O=C(CN1CCCC1=O)Nc1ccc(Cl)cc1

CID is 3076739,compound_name is 1-Pyrrolidineacetamide, N-(4-chlorophenyl)-2-oxo-,cid_paras is 3076739,Molecular_Weight is 252.69,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 252.0665554,Monoisotopic_Mass is 252.0665554,Topological_Polar_Surface_Area is 49.4,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 301.0,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

O=C(c1ccccc1)c1ccc2[nH]c(=O)sc2c1

CID is 131583,compound_name is 6-Benzoylbenzothiazolin-2-one,cid_paras is 131583,Molecular_Weight is 255.29,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 255.0353997,Monoisotopic_Mass is 255.0353997,Topological_Polar_Surface_Area is 71.5,"Unit":"Ų",Heavy_Atom_Count is 18,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

Nc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1

This molecule is a member of flavones., This molecule is a compound that inhibits the Protein-Tyrosine Kinase Activity of p56lck.

CC1(C)Oc2cc(C#N)sc2C(N2CCCC2=O)C1O

CID is 9948006,compound_name is 6-Hydroxy-5,5-dimethyl-7-(2-oxopyrrolidin-1-yl)-6,7-dihydrothieno[3,2-b]pyran-2-carbonitrile,cid_paras is 9948006,Molecular_Weight is 292.36,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 292.08816355,Monoisotopic_Mass is 292.08816355,Topological_Polar_Surface_Area is 102,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 472.0,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

O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21

This molecule is a natural product found in Pinus contorta var. latifolia, Piper nigrum, and other organisms with data available.

Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3

CID is 214346,compound_name is Coluracetam,cid_paras is 214346,Molecular_Weight is 341.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 341.1739416,Monoisotopic_Mass is 341.1739416,Topological_Polar_Surface_Area is 75.4,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 540.0,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

CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O

This molecule is an oxoproline.

O=C(Nc1ccccc1)c1c(O)n(-c2ccccc2)c2ncccc12

CID is 9797542,compound_name is 1h-Pyrrolo[2,3-b]pyridine-3-carboxamide,2-hydroxy-n,1-diphenyl-,cid_paras is 9797542,Molecular_Weight is 329.4,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 329.11642673,Monoisotopic_Mass is 329.11642673,Topological_Polar_Surface_Area is 67.2,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 460.0,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

O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12

CID is 216456,compound_name is Ocinaplon,cid_paras is 216456,Molecular_Weight is 301.3,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 301.09635999,Monoisotopic_Mass is 301.09635999,Topological_Polar_Surface_Area is 73,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 425.0,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

COc1ccc(C2CNC(=O)NC2)cc1OC1CC2CCC1C2

CID is 9839925,compound_name is CID 9839925,cid_paras is 9839925,Molecular_Weight is 316.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 316.17869263,Monoisotopic_Mass is 316.17869263,Topological_Polar_Surface_Area is 59.6,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 434.0,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

Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCC2)cc1

CID is 16924894,compound_name is [1-(4-Methylphenyl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone,cid_paras is 16924894,Molecular_Weight is 322.4,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 322.13511374,Monoisotopic_Mass is 322.13511374,Topological_Polar_Surface_Area is 66.1,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 500.0,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

O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1

This molecule is a 1,4-benzodiazepinone that is nordazepam in which the phenyl substituent has been replaced by a 1H-pyrrol-2-yl group. It inhibits gene expression in HIV-1 at the transcriptional level through interference with Tat-mediated transactivation. It has a role as an antineoplastic agent, an anti-HIV-1 agent, a RUNX1 inhibitor and a HIV-1 Tat inhibitor. It is a 1,4-benzodiazepinone, an organochlorine compound and a member of pyrroles.

O=C(NC1CCCCNC1=O)c1cccc(C(F)(F)F)c1

CID is 44284526,compound_name is N-(2-oxoazepan-3-yl)-3-(trifluoromethyl)benzamide,cid_paras is 44284526,Molecular_Weight is 300.28,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 300.10856221,Monoisotopic_Mass is 300.10856221,Topological_Polar_Surface_Area is 58.2,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 398.0,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

Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21

This molecule is a member of indoles.

Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O

CID is 179342,compound_name is Atibeprone,cid_paras is 179342,Molecular_Weight is 330.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 330.10381361,Monoisotopic_Mass is 330.10381361,Topological_Polar_Surface_Area is 89.6,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 494.0,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

Cc1ccc2c(c1)c1nnc(-n3ccnc3)nc1n2C

CID is 5748512,compound_name is 3-Imidazol-1-yl-5,8-dimethyl-[1,2,4]triazino[5,6-b]indole,cid_paras is 5748512,Molecular_Weight is 264.29,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 264.11234441,Monoisotopic_Mass is 264.11234441,Topological_Polar_Surface_Area is 61.4,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 364.0,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

COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br

This molecule is an aminopyrimidine that is 2,4-diaminopyrimidine in which the hydrogen at position 5 has been replaced by a 4-bromo-3,5-dimethoxybenzyl group. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent and an antibacterial drug. It is an aminopyrimidine, a member of bromobenzenes and a member of methoxybenzenes.

O=c1c2ccccc2c(-c2cccnc2)nn1CCn1ccnc1

CID is 192279,compound_name is 2-(2-(1-Imidazolyl)ethyl)-4-(3-pyridyl)-1(2H)-phthalazinone,cid_paras is 192279,Molecular_Weight is 317.3,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 317.12766012,Monoisotopic_Mass is 317.12766012,Topological_Polar_Surface_Area is 63.4,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 494.0,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

CCn1nc(-c2cccnc2)c2ccccc2c1=O

CID is 192280,compound_name is 2-Ethyl-4-(3-pyridyl)-1(2H)-phthalazinone,cid_paras is 192280,Molecular_Weight is 251.28,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,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 380.0,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

N#Cc1ccc(C(C(O)Cc2ccc(F)cc2)n2cncn2)cc1

CID is 216220,compound_name is p-(3-(p-Fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl)benzonitrile,cid_paras is 216220,Molecular_Weight is 322.3,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 322.12298928,Monoisotopic_Mass is 322.12298928,Topological_Polar_Surface_Area is 74.7,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 438.0,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

Cc1ccc(NC(=O)Nc2cccnc2)cc1Cl

CID is 2815694,compound_name is 1-(3-Chloro-4-methylphenyl)-3-pyridin-3-ylurea,cid_paras is 2815694,Molecular_Weight is 261.7,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 261.0668897,Monoisotopic_Mass is 261.0668897,Topological_Polar_Surface_Area is 54,"Unit":"Ų",Heavy_Atom_Count is 18,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,Solubility is 23.3[ug/mL](ThemeanoftheresultsatpH7.4)

Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12

This molecule is a member of triazolopyrimidines.

CC(=O)Oc1ccccc1C(=O)Oc1c(C)occc1=O

CID is 197341,compound_name is Aspalatone,cid_paras is 197341,Molecular_Weight is 288.25,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 288.0633881,Monoisotopic_Mass is 288.0633881,Topological_Polar_Surface_Area is 78.9,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 516.0,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

CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1

This molecule is a benzodiazepine receptor agonist and hypnotic that is used as a sleeping pill. This molecule has not been implicated in causing serum enzyme elevations or clinically apparent liver injury., This molecule is a pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position. It has a role as an anticonvulsant, a central nervous system depressant, a sedative and an anxiolytic drug. It is a pyrazolopyrimidine and a nitrile., This molecule is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. This molecule interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. This molecule is a schedule IV drug in the United States., This molecule is a gamma-Aminobutyric Acid A Receptor Agonist. The mechanism of action of zaleplon is as a GABA A Agonist. The physiologic effect of zaleplon is by means of Central Nervous System Depression., This molecule is a nonbenzodiazepine from the pyrazolopyrimidine class with hypnotic, sedative, anxiolytic, and muscle relaxant properties. This molecule interacts with the gamma-aminobutyric acid (GABA) -A receptor, thereby affecting the chloride channel ionophore complex and potentiating the inhibitory effects of GABA. In addition, zaleplon binds selectively to the brain omega-1 receptor situated on the alpha subunit of the GABA-A/chloride ion channel receptor complex and potentiates t-butyl-bicyclophosphorothionate (TBPS) binding., This molecule is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. This molecule interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. This molecule is a schedule IV drug in the United States.

CCOc1cc(CNc2cn[nH]c(=O)c2Cl)ccc1OC

CID is 130955,compound_name is 4-Chloro-5-(((3-ethoxy-4-methoxyphenyl)methyl)amino)-3(2H)-pyridazinone,cid_paras is 130955,Molecular_Weight is 309.75,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 309.0880191,Monoisotopic_Mass is 309.0880191,Topological_Polar_Surface_Area is 72,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 439.0,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

CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21

This molecule is an off-white to yellow crystalline powder. Practically odorless. Tasteless at first with a bitter aftertaste. (NTP, 1992), This molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant, an anxiolytic drug, an anticonvulsant and a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound., A benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of gamma-aminobutyric acid activity. It is used in the treatment of severe anxiety disorders, as a hypnotic in the short-term management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in the management of alcohol withdrawal syndrome. (From Martindale, The Extra Pharmacopoeia, 30th ed, p589) Given diazepam's storied history as a commonly used and effective medication for a variety of indications, contemporary advancements in the formulation and administration of the agent include the development and US FDA approval of an auto-injectable formulation for the rapid treatment of uncontrolled seizures in 2015-2016. Combining diazepam, a proven effective therapy for acute repetitive seizures, with an auto-injector designed for subcutaneous administration that is quickly and easily administered offers the potential for complete, consistent drug absorption and rapid onset of effect. This current development is subsequently an important addition to the rescue therapy tool chest for patients with epilepsy., This molecule is a Benzodiazepine., This molecule is a benzodiazepine derivative with anti-anxiety, sedative, hypnotic and anticonvulsant properties. This molecule potentiates the inhibitory activities of gamma-aminobutyric acid (GABA) by binding to the GABA receptor, located in the limbic system and the hypothalamus. This increases the frequency of chloride channel opening, allowing the flow of chloride ions into the neuron and ultimately leading to membrane hyperpolarization and a decrease in neuronal excitability., This molecule is a natural product found in Physalis angulata, Mentha spicata, and other organisms with data available., This molecule is a benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of gamma-aminobutyric acid activity. It is used in the treatment of severe anxiety disorders, as a hypnotic in the short-term management of insomnia, as a sedative and premedicant, as an anticonvulsant, and in the management of alcohol withdrawal syndrome. (From Martindale, The Extra Pharmacopoeia, 30th ed, p589).

COc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O

CID is 248862,compound_name is (2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol,cid_paras is 248862,Molecular_Weight is 297.27,XLogP3 is -0.7,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 3,Exact_Mass is 297.1073186,Monoisotopic_Mass is 297.1073186,Topological_Polar_Surface_Area is 149,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 377.0,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

Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1

This molecule is a pyrimidine 2'-deoxyribonucleoside., This molecule is a natural product found in Beta vulgaris with data available.

CC(=O)Nc1ccccc1-c1nc2ccccc2s1

CID is 667559,compound_name is N-[2-(1,3-benzothiazol-2-yl)phenyl]acetamide,cid_paras is 667559,Molecular_Weight is 268.3,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 268.06703418,Monoisotopic_Mass is 268.06703418,Topological_Polar_Surface_Area is 70.2,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 336.0,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

Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1

This molecule is a member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of 1,3-oxazoles, an organofluorine compound and a sulfonamide.

Cn1c2ccccc2c2cc(C(=O)N3CCOCC3)sc21

CID is 2766139,compound_name is (8-methyl-8H-thieno[2,3-b]indol-2-yl)(morpholino)methanone,cid_paras is 2766139,Molecular_Weight is 300.4,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 300.09324893,Monoisotopic_Mass is 300.09324893,Topological_Polar_Surface_Area is 62.7,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 413.0,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

Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1

This molecule is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of isoxazoles and a sulfonamide., This molecule was removed from the Canadian, U.S., and E.U. markets in 2005 due to concerns about a possible increased risk of heart attack and stroke., This molecule is a sulfonamide derivative and non-steroidal anti-inflammatory drug (NSAID) with anti-inflammatory, analgesic, and antipyretic activities. This molecule selectively binds to and inhibits cyclooxygenase (COX)-2, thereby preventing the conversion of arachidonic acid into prostaglandins, which are involved in the regulation of pain, inflammation, and fever. This NSAID does not inhibit COX-1 at therapeutic concentrations and therefore does not interfere with blood coagulation.

Nc1ccc(-c2cc(=O)c3c(N)cccc3o2)cc1

CID is 10422310,compound_name is 5-Amino-2-(4-aminophenyl)chromen-4-one,cid_paras is 10422310,Molecular_Weight is 252.27,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 252.08987763,Monoisotopic_Mass is 252.08987763,Topological_Polar_Surface_Area is 78.3,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 386.0,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

COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1OC

CID is 667562,compound_name is N-(3,4-Dimethoxybenzenesulphonyl)-1,2,3,4-tetrahydroquinoline,cid_paras is 667562,Molecular_Weight is 333.4,XLogP3 is 3.0,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,Solubility is 28.4[ug/mL](ThemeanoftheresultsatpH7.4)

O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1

CID is 3083511,compound_name is Imepitoin,cid_paras is 3083511,Molecular_Weight is 279.72,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 279.0774544,Monoisotopic_Mass is 279.0774544,Topological_Polar_Surface_Area is 45.1,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 374.0,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

c1ccc2c(c1)CCCC2Nc1ncnc2[nH]cnc12

CID is 47174242,compound_name is N-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine,cid_paras is 47174242,Molecular_Weight is 265.31,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 265.1327455,Monoisotopic_Mass is 265.1327455,Topological_Polar_Surface_Area is 66.5,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 336.0,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

CCC(=O)NCCC1CCc2ccc3c(c21)CCO3

CID is 9881626,compound_name is N-(2-(2,6,7,8-tetrahydro-1H-indeno[5,4-b]furan-8-yl)ethyl)propionamide,cid_paras is 9881626,Molecular_Weight is 259.34,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 259.157228913,Monoisotopic_Mass is 259.157228913,Topological_Polar_Surface_Area is 38.3,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 331.0,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

O=c1onc2n1-c1cc(Br)ccc1OC2

CID is 4551,compound_name is 8-Bromo-4h-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one,cid_paras is 4551,Molecular_Weight is 269.05,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 267.94835,Monoisotopic_Mass is 267.94835,Topological_Polar_Surface_Area is 51.1,"Unit":"Ų",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 333.0,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

CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21

CID is 9904258,compound_name is 10-Acetoxy-10,11-dihydro-5h-dibenz[b,f]azepine-5-carboxamide,cid_paras is 9904258,Molecular_Weight is 296.32,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 296.11609238,Monoisotopic_Mass is 296.11609238,Topological_Polar_Surface_Area is 72.6,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 440.0,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

COc1cc(N)nc2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c12

CID is 9819053,compound_name is 2-(4-Fluorophenyl)-4-methoxy-3-(pyridin-4-YL)-1H-pyrrolo[2,3-B]pyridin-6-amine,cid_paras is 9819053,Molecular_Weight is 334.3,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 334.12298928,Monoisotopic_Mass is 334.12298928,Topological_Polar_Surface_Area is 76.8,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 439.0,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

CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1

This molecule is a nonsteroidal antiinflammatory drug (NSAID) that selectively inhibits cyclooxgenase-2 (Cox-2), which was used in the therapy of chronic arthritis and mild-to-moderate musculoskeletal pain. This molecule was withdrawn in 2004 because of an association with an increase in cardiovascular events with its long term use. This molecule had also been linked transient serum aminotransferase elevations during therapy and to rare instances of idiosyncratic drug induced liver disease., This molecule is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a sulfone and a butenolide., This molecule is used for the treatment of osteoarthritis, rheumatoid arthritis, acute pain in adults, and primary dysmenorrhea, as well as acute treatment of migraine attacks with or without auras. This molecule is a solid. This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. This molecule has a half-life of 17 hours and its mean oral bioavailability at therapeutically recommended doses of 125, 25, and 50 mg is approximately 93%. The proteins that rofecoxib target include elastin and prostaglandin G/H synthase 2. Cytochrome P450 1A2, Cytochrome P450 3A4, Cytochrome P450 2C9, Cytochrome P450 2C8, and Prostaglandin G/H synthase 1 are known to metabolize rofecoxib. On September 30, 2004, Merck voluntarily withdrew rofecoxib from the market because of concerns about increased risk of heart attack and stroke associated with long-term, high-dosage use., This molecule is a synthetic, nonsteroidal derivative of phenyl-furanone with antiinflammatory, antipyretic and analgesic properties and potential antineoplastic properties. This molecule binds to and inhibits the enzyme cyclooxygenase-2 (COX-2), resulting in an inhibition of the conversion of arachidonic acid to prostaglandins. COX-related metabolic pathways may represent key regulators of cell proliferation and neo-angiogenesis. Some epithelial tumor cell types overexpress pro-angiogenic COX-2. (NCI04)

CSc1cc(-c2ccc(Br)cc2)oc(=O)c1C#N

CID is 4089059,compound_name is 6-(4-Bromophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile,cid_paras is 4089059,Molecular_Weight is 322.18,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 320.94591,Monoisotopic_Mass is 320.94591,Topological_Polar_Surface_Area is 75.4,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 467.0,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

COc1ccnc(N2CCN(C(=O)c3cccs3)CC2)n1

CID is 6919097,compound_name is [4-(4-Methoxypyrimidin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone,cid_paras is 6919097,Molecular_Weight is 304.37,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 304.09939694,Monoisotopic_Mass is 304.09939694,Topological_Polar_Surface_Area is 86.8,"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

COCC(NC(C)=O)C(=O)NCc1ccccc1

CID is 21634109,compound_name is Lacosamide (racemate),cid_paras is 21634109,Molecular_Weight is 250.29,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 250.13174244,Monoisotopic_Mass is 250.13174244,Topological_Polar_Surface_Area is 67.4,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 275.0,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

Cc1c(O)c(C)c2sc(NCc3cccnc3)nc2c1C

CID is 10063338,compound_name is 4,5,7-Trimethyl-2-[(pyridin-3-ylmethyl)-amino]-benzothiazol-6-ol,cid_paras is 10063338,Molecular_Weight is 299.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 299.10923335,Monoisotopic_Mass is 299.10923335,Topological_Polar_Surface_Area is 86.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 356.0,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

Cc1cc(O)c(C)c2sc(NCc3cccnc3)nc12

CID is 10334136,compound_name is 4,7-Dimethyl-2-[(3-pyridinylmethyl)amino]-1,3-benzothiazol-6-ol,cid_paras is 10334136,Molecular_Weight is 285.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 285.09358328,Monoisotopic_Mass is 285.09358328,Topological_Polar_Surface_Area is 86.3,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 330.0,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

COc1cc(Br)c2c(c1OC)C(=O)CC2

CID is 290086,compound_name is 4-Bromo-6,7-dimethoxy-1-indanone,cid_paras is 290086,Molecular_Weight is 271.11,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 269.98916,Monoisotopic_Mass is 269.98916,Topological_Polar_Surface_Area is 35.5,"Unit":"Ų",Heavy_Atom_Count is 15,Formal_Charge is 0,Complexity is 256.0,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

COc1cc2ncc(-c3ccccc3)nc2cc1OC

This molecule is a quinoxaline derivative., This molecule is a member of the tyrphostin family of tyrosine kinase inhibitors that selectively inhibits platelet-derived growth factor receptor protein. (NCI)

O=C1c2ccccc2C2(c3ccccc3)OCCN12

CID is 455106,compound_name is 9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one,cid_paras is 455106,Molecular_Weight is 251.28,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 251.094628657,Monoisotopic_Mass is 251.094628657,Topological_Polar_Surface_Area is 29.5,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 377.0,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

COc1ccc2[nH]cc(CCNC(=O)C3CC3)c2c1

CID is 2877,compound_name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide,cid_paras is 2877,Molecular_Weight is 258.32,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 258.136827821,Monoisotopic_Mass is 258.136827821,Topological_Polar_Surface_Area is 54.1,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 330.0,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

COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1

CID is 253300,compound_name is 2-(4-Methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone,cid_paras is 253300,Molecular_Weight is 274.27,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 274.08412354,Monoisotopic_Mass is 274.08412354,Topological_Polar_Surface_Area is 87,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 312.0,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

O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccccc1

CID is 9795233,compound_name is N-(4-(1H-pyrazol-3-yl)phenyl)benzamide,cid_paras is 9795233,Molecular_Weight is 263.29,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 263.105862047,Monoisotopic_Mass is 263.105862047,Topological_Polar_Surface_Area is 57.8,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 320.0,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

O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1

CID is 9797919,compound_name is N-(4-Chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide,cid_paras is 9797919,Molecular_Weight is 337.8,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 337.0981898,Monoisotopic_Mass is 337.0981898,Topological_Polar_Surface_Area is 54,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 392.0,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

CC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1

CID is 9860094,compound_name is 1-Acetyl-4-(4-fluorophenylcarbamoyl)piperazine,cid_paras is 9860094,Molecular_Weight is 265.28,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 265.12265492,Monoisotopic_Mass is 265.12265492,Topological_Polar_Surface_Area is 52.6,"Unit":"Ų",Heavy_Atom_Count is 19,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

O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O

CID is 3217652,compound_name is N-tetrahydrofurfuryl 4-oxo-1,4-dihydro-quinoline-3-carboxamide,cid_paras is 3217652,Molecular_Weight is 272.3,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 272.11609238,Monoisotopic_Mass is 272.11609238,Topological_Polar_Surface_Area is 67.4,"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 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes

COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O

CID is 9948883,compound_name is Antibiotic AGI-B4,cid_paras is 9948883,Molecular_Weight is 318.28,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 318.07395278,Monoisotopic_Mass is 318.07395278,Topological_Polar_Surface_Area is 113,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 579.0,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

CCSc1nc(-c2ccc(OC)c(OC)c2)cc2nccn12

CID is 11301507,compound_name is 7-(3,4-Dimethoxyphenyl)-5-(ethylthio)imidazo[1,2-c]pyrimidine,cid_paras is 11301507,Molecular_Weight is 315.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 315.10414797,Monoisotopic_Mass is 315.10414797,Topological_Polar_Surface_Area is 74,"Unit":"Ų",Heavy_Atom_Count is 22,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

COc1ccccc1C(=O)Nc1ccnc2[nH]ncc12

CID is 9903483,compound_name is 2-methoxy-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide,cid_paras is 9903483,Molecular_Weight is 268.27,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 268.09602564,Monoisotopic_Mass is 268.09602564,Topological_Polar_Surface_Area is 79.9,"Unit":"Ų",Heavy_Atom_Count is 20,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

COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2

CID is 135410913,compound_name is 7-methoxy-1,1-dioxo-N-propan-2-yl-4H-1lambda6,2,4-benzothiadiazin-3-imine,cid_paras is 135410913,Molecular_Weight is 269.32,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 269.08341252,Monoisotopic_Mass is 269.08341252,Topological_Polar_Surface_Area is 88.2,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 427.0,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

Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1

CID is 135418373,compound_name is 7-Bromo-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-OL,cid_paras is 135418373,Molecular_Weight is 306.11,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 1,Exact_Mass is 304.96876,Monoisotopic_Mass is 304.96876,Topological_Polar_Surface_Area is 66.5,"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

O=C(NC1Cc2ccccc2C1)c1ccc(F)cc1

CID is 10131276,compound_name is 4-Fluoro-N-(indan-2-yl)benzamide,cid_paras is 10131276,Molecular_Weight is 255.29,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 255.105942232,Monoisotopic_Mass is 255.105942232,Topological_Polar_Surface_Area is 29.1,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 311.0,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

c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1

CID is 9861063,compound_name is 2-Phenyl-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine,cid_paras is 9861063,Molecular_Weight is 298.3,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 298.121846464,Monoisotopic_Mass is 298.121846464,Topological_Polar_Surface_Area is 54.5,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 368.0,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

CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12

CID is 6539526,compound_name is N-(5-phenyl-1H-pyrazolo[3,4-c]pyridin-3-yl)butanamide,cid_paras is 6539526,Molecular_Weight is 280.32,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 280.13241115,Monoisotopic_Mass is 280.13241115,Topological_Polar_Surface_Area is 70.7,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 356.0,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

COC1=CC(=O)OC1C(O)c1ccccc1Cl

CID is 60572,compound_name is Losigamone,cid_paras is 60572,Molecular_Weight is 254.66,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 254.0345865,Monoisotopic_Mass is 254.0345865,Topological_Polar_Surface_Area is 55.8,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 329.0,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

COc1c(C)cnc(CSc2nnnn2C)c1C

CID is 60313534,compound_name is 4-Methoxy-3,5-dimethyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyridine,cid_paras is 60313534,Molecular_Weight is 265.34,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 265.09973129,Monoisotopic_Mass is 265.09973129,Topological_Polar_Surface_Area is 91,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 270.0,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

COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC

CID is 3794,compound_name is Janex-1,cid_paras is 3794,Molecular_Weight is 297.31,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 297.11134135,Monoisotopic_Mass is 297.11134135,Topological_Polar_Surface_Area is 76.5,"Unit":"Ų",Heavy_Atom_Count is 22,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

O=c1[nH]c(=O)n(C2COC(CO)O2)cc1Br

CID is 21712530,compound_name is 5-Bromo-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione,cid_paras is 21712530,Molecular_Weight is 293.07,XLogP3 is -0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 291.96948,Monoisotopic_Mass is 291.96948,Topological_Polar_Surface_Area is 88.1,"Unit":"Ų",Heavy_Atom_Count is 16,Formal_Charge is 0,Complexity is 358.0,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

COc1ccc(Cc2cnc(N)nc2N)c(OC)c1

CID is 3052129,compound_name is 2,4-Pyrimidinediamine, 5-((2,4-dimethoxyphenyl)methyl)-,cid_paras is 3052129,Molecular_Weight is 260.29,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 260.12732577,Monoisotopic_Mass is 260.12732577,Topological_Polar_Surface_Area is 96.3,"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

CC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1

CID is 667603,compound_name is 1-(4-Acetylphenyl)-4-(3-pyridinylcarbonyl)piperazine,cid_paras is 667603,Molecular_Weight is 309.4,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 309.147726857,Monoisotopic_Mass is 309.147726857,Topological_Polar_Surface_Area is 53.5,"Unit":"Ų",Heavy_Atom_Count is 23,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

Nc1nc2c(ncn2C2CC(O)C(CO)O2)c(=O)[nH]1

This molecule is a natural product found in Ctenodiscus crispatus with data available.

COc1nc2nc(-c3noc(C)n3)cn2c2c1CCCC2

CID is 3086516,compound_name is Taniplon,cid_paras is 3086516,Molecular_Weight is 285.3,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 2,Exact_Mass is 285.12257474,Monoisotopic_Mass is 285.12257474,Topological_Polar_Surface_Area is 78.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 384.0,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

COc1ccc2c(c1)C(=O)C(Cc1cccnc1)CO2

CID is 19600686,compound_name is 6-Methoxy-3-(3-pyridinylmethyl)-2,3-dihydro-4H-chromen-4-one,cid_paras is 19600686,Molecular_Weight is 269.29,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 269.10519334,Monoisotopic_Mass is 269.10519334,Topological_Polar_Surface_Area is 48.4,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 347.0,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

CC(c1ccncn1)C(O)(Cn1cncn1)c1ccc(F)cc1F

CID is 22323347,compound_name is 2-(2,4-Difluorophenyl)-3-(pyrimidin-4-yl)1-(1H-1,2,4-triazol-1-yl)butan-2-ol,cid_paras is 22323347,Molecular_Weight is 331.32,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 5,Exact_Mass is 331.12446644,Monoisotopic_Mass is 331.12446644,Topological_Polar_Surface_Area is 76.7,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 418.0,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

COc1c(C(C)=O)c(O)c(SC)c2occc12

CID is 14410049,compound_name is 1-(6-Hydroxy-4-methoxy-7-methylsulfanyl-1-benzofuran-5-yl)ethanone,cid_paras is 14410049,Molecular_Weight is 252.29,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 252.04563003,Monoisotopic_Mass is 252.04563003,Topological_Polar_Surface_Area is 85,"Unit":"Ų",Heavy_Atom_Count is 17,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

Cc1cc(C(=O)Nc2c(C)cccc2C)ccc1N

CID is 9837942,compound_name is Benzamide, 4-amino-N-(2,6-dimethylphenyl)-3-methyl-,cid_paras is 9837942,Molecular_Weight is 254.33,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 254.141913202,Monoisotopic_Mass is 254.141913202,Topological_Polar_Surface_Area is 55.1,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 308.0,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