Datasets:

karina-zadorozhny

/

M320M-multi-modal-molecular-dataset

like 2

CCCS(=O)c1ccc2[nH]c(=NC(=O)OC)[nH]c2c1

This molecule is a sulfoxide. It is functionally related to an albendazole., This molecule is a natural product found in Penicillium crustosum and Penicillium solitum with data available.

CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1

This molecule is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether.

Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO

CID is 30823,compound_name is Clonixeril,cid_paras is 30823,Molecular_Weight is 336.77,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 336.0876847,Monoisotopic_Mass is 336.0876847,Topological_Polar_Surface_Area is 91.7,"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 1,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes

Cn1cnc2c1c(=O)n(CC(O)CO)c(=O)n2C

CID is 101172,compound_name is Dihydroxypropyltheobromine,cid_paras is 101172,Molecular_Weight is 254.24,XLogP3 is -1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 254.10150494,Monoisotopic_Mass is 254.10150494,Topological_Polar_Surface_Area is 98.9,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 364.0,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

CC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O

CID is 68688,compound_name is Diproxadol,cid_paras is 68688,Molecular_Weight is 271.69,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 271.0611356,Monoisotopic_Mass is 271.0611356,Topological_Polar_Surface_Area is 70,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 315.0,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

CCOC(=O)c1cncn1C1CCCc2ccccc21

CID is 27007,compound_name is Etonam,cid_paras is 27007,Molecular_Weight is 270.33,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 270.136827821,Monoisotopic_Mass is 270.136827821,Topological_Polar_Surface_Area is 44.1,"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

COc1ccccc1OC(=O)Oc1ccccc1OC

This molecule is a member of methoxybenzenes.

O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O

This molecule is an orally available benzodiazepine used widely in the therapy of anxiety and as a liquid solution as therapy of status epilepticus and for preoperative sedation. As with most benzodiazepines, lorazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and a single case of clinically apparent liver injury from lorazepam has been reported in the literature despite its wide scale use for several decades., This molecule is a benzodiazepine., This molecule is a short-acting and rapidly cleared benzodiazepine used commonly as a sedative and anxiolytic. It was developed by DJ Richards, presented and marketed initially by Wyeth Pharmaceuticals in the USA in 1977. The first historic FDA label approval is reported in 1985 by the company Mutual Pharm., This molecule is a Benzodiazepine., This molecule is a benzodiazepine with anxiolytic, anti-anxiety, anticonvulsant, anti-emetic and sedative properties. This molecule enhances the effect of the inhibitory neurotransmitter gamma-aminobutyric acid on the GABA receptors by binding to a site that is distinct from the GABA binding site in the central nervous system. This leads to an increase in chloride channel opening events, a facilitation of chloride ion conductance, membrane hyperpolarization, and eventually inhibition of the transmission of nerve signals, thereby decreasing nervous excitation., This molecule is a natural product found in Solanum tuberosum and Triticum aestivum with data available., This molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine used as an anti-anxiety agent with few side effects. It also has hypnotic, anticonvulsant, and considerable sedative properties and has been proposed as a preanesthetic agent. [PubChem]This molecule binds to an allosteric site on GABA-A receptors, which are pentameric ionotropic receptors in the CNS. Binding potentiates the effects of the inhibitory neurotransmitter GABA, which upon binding opens the chloride channel in the receptor, allowing chloride influx and causing hyperpolerization of the neuron.

CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21

This molecule is a 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position. It has a role as a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound., This molecule is an orally available benzodiazepine used in the UK for the treatment of short-term insomnia. It is marketed by Auden Mckenzie (Pharma Division) in 0.5 and 1 mg tablet formulations., This molecule is a natural product found in Solanum tuberosum and Triticum aestivum with data available., This molecule is a drug which is a short to intermediate acting 3-hydroxy benzodiazepine derivative. It possesses hypnotic, anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. Lormetazepam is considered a hypnotic benzodiazepine and is officially indicated for moderate to severe insomnia. Lormetazepam is a short-acting benzodiazepine and is sometimes used in patients who have difficulty in maintaining sleep or falling asleep. Hypnotics should only be used on a short-term basis or, in those with chronic insomnia, on an occasional basis.

CCC(=O)c1ccc(OCC(O)CO)c(OC)c1

CID is 102555,compound_name is 3-(p-Propionyl-o-methoxyphenoxy)-1,2-propanediol,cid_paras is 102555,Molecular_Weight is 254.28,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 254.11542367,Monoisotopic_Mass is 254.11542367,Topological_Polar_Surface_Area is 76,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 256.0,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

Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1

CID is 3047743,compound_name is Mexafylline,cid_paras is 3047743,Molecular_Weight is 274.32,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 274.14297583,Monoisotopic_Mass is 274.14297583,Topological_Polar_Surface_Area is 69.3,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 451.0,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

COc1cc2c(cc1O)N=CC1CCC(O)N1C2=O

CID is 122745,compound_name is Neothramycin,cid_paras is 122745,Molecular_Weight is 262.26,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 262.09535693,Monoisotopic_Mass is 262.09535693,Topological_Polar_Surface_Area is 82.4,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 400.0,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(CS(=O)c2nc3ccccc3[nH]2)c1C

CID is 9948797,compound_name is 2-[[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole,cid_paras is 9948797,Molecular_Weight is 315.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 315.10414797,Monoisotopic_Mass is 315.10414797,Topological_Polar_Surface_Area is 87.1,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 409.0,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(C)c(Cc2cnc(N)nc2N)cc1OC

This molecule is a dimethoxybenzene.

O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O

This molecule appears as odorless creamy-white to pale-yellow powder or white crystalline solid. Bitter taste. pH (2% aqueous suspension) 4.8-7. (NTP, 1992), This molecule is an orally available benzodiazepine used in the therapy of anxiety and acute alcohol withdrawal syndromes. As with most benzodiazepines, oxazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from oxazepam has not been reported and must be very rare, if it occurs at all., 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 hydroxy group at position 3 and phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound., This molecule is an intermediate-acting, 3-hydroxybenzodiazepine used in the treatment of alcohol withdrawal and anxiety disorders. This molecule, like related 3-hydroxybenzodiazepine [lorazepam], is considered less susceptible to pharmacokinetic variability based on patient-specific factors (e.g. age, liver disease) - this feature is advantageous as compared to other benzodiazepines, and is likely owing in part to oxazepam's relatively simple metabolism. It is an active metabolite of both [diazepam] and [temazepam] and undergoes very little biotransformation following absorption, making it unlikely to participate in pharmacokinetic interactions., This molecule is a Benzodiazepine., This molecule is a synthetic benzodiazepine derivative with anxiolytic and sedative hypnotic properties. Although the mechanism of action has not been fully elucidated, oxazepam appears to enhance gamma-aminobutyric acid (GABA) receptor affinity for GABA, thereby prolonging synaptic actions of GABA., This molecule is only found in individuals that have used or taken this drug. It is an intermediate-acting benzodiazepine used to treat alcohol withdrawal and anxiety disorders. Similar to other benzodiazepines, oxazepam exerts its anxiolytic effects by potentiating the effect of gamma-aminobutyric acid (GABA) on GABA-A receptors through a cooperative mechanism of action. GABA receptors are ionotropic chloride-linked channel receptors that produce inhibitory postsynaptic potentials. When activated by GABA, the GABA receptor/chloride ionophore complex undergoes a conformational change that allows the passage of chloride ions through the channel. Benzodiazepines are believed to exert their effect by increasing the effect of GABA at its receptor. Benzodiazepine binding increases chloride conductance in the presence of GABA by increasing the frequency at which the channel opens. In contrast, barbiturates increase chloride conductance in the presence of GABA by prolonging the time in which the channel remains open. There are 18 subtypes of the GABA receptor subunits. The α₂ subunit of the α₂β₃γ₂ receptor complex is thought to mediate anxiolytic effects while the α₁ subunit of the α₁β₂γ₂ receptor complex is thought to mediate sedative, anticonvulsant and anterograde amnesia effects. This molecule is also the metabolite of other benzodiazpines.

CC1CC(OC(=O)CN2CCCC2=O)CC(C)(C)C1

CID is 3047851,compound_name is Piraxelate,cid_paras is 3047851,Molecular_Weight is 267.36,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 267.18344366,Monoisotopic_Mass is 267.18344366,Topological_Polar_Surface_Area is 46.6,"Unit":"Ų",Heavy_Atom_Count is 19,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

O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1

This molecule is an anthelmintic agent with activity against a broad spectrum of trematodes and cestodes that is used predominantly in the therapy of schistosomiasis, liver flukes, and cysticercosis. This molecule therapy has been reported to cause serum aminotransferase elevations during therapy, but clinically apparent liver injury after its use is rare if it occurs at all., This molecule is a member of isoquinolines., An anthelmintic used in most schistosome and many cestode infestations., This molecule is an Anthelmintic., This molecule is a pyrazinoisoquinoline derivative with anthelminthic property. This molecule increases the permeability of the tegument of susceptible worms, resulting in an influx and increase in intra-tegumental calcium leading to rapid contractions and paralysis of the worm's musculature through a subsequent increase in levels of calcium in the sarcoplasmic reticulum. In addition, vacuolization of the tegumental syncytium and blebbing results in tegument disintegration, leads to antigen exposure and elicit host defense responses to the worm. The result is the formation of granulomas and phagocytosis.

COC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O

This molecule is an antiparasitic agent used to control coccidiosis in the chicken industry.

CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1

Fibrous crystals or white powder. (NTP, 1992), This molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension. It has a role as an antihypertensive agent and a diuretic., This molecule is a thiazide diuretic indicated for hypertension. Patients may experience adverse reactions such as dizziness, dry mouth, nausea, and hypokalemia., This molecule is a long-acting, quinazolinesulfonamide derivative with thiazide-like diuretic activity. This molecule acts in a similar manner to that of other typical thiazide diuretics and is no longer commercially available in the United States.

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

This molecule is an orally available benzodiazepine used in the therapy of insomnia. As with most benzodiazepines, temazepam has not been associated with serum aminotransferase or alkaline phosphatase elevations during therapy, and clinically apparent liver injury from temazepam has not been reported and must be very rare, if it occurs at all., This molecule is a benzodiazepine., This molecule is capable of eliciting a variety of actions including sedation, hypnosis, skeletal muscle relaxation, anticonvulsant activity, and anxiolytic action. Although the chemical synthesis of temazepam was established by 1965, mainstream contemporary use of the medication did not occur until it's legitimate use as treatment for insomnia was accepted and approved later on. In particular, before temazepam saw regular prescription use in civilians it was - and still is - employed by the US military as a sedative-hypnotic medication to be taken by soldiers, pilots, etc. to obtain the necessary rest required for medical recovery or scheduled maneuvers and operations. Regardless, temazepam has become one of the most frequently prescribed medications internationally and sees millions of prescriptions every year. Unfortunately, however, given its frequent use and the inherent nature of its pharmacological effects, temazepam - like many other benzodiazepines - possesses a high potential for misuse and is genuinely capable of developing drug tolerance, physical dependence, and addiction in users., This molecule is a Benzodiazepine., This molecule is a benzodiazepine derivative with antidepressant, 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, neocortical and mesencephalic reticular system. This increases the frequency of chloride channel opening events, allowing the flow of chloride ions into the neuron leading to membrane hyperpolarization and decreases neuronal excitability., This molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine that acts as a gamma-aminobutyric acid modulator and anti-anxiety agent. [PubChem]Benzodiazepines bind nonspecifically to benzodiazepine receptors, which affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABA_A) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell.

CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1

This molecule is a colorless to pale yellow crystalline solid with a slight odor. (NTP, 1992), This molecule is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether., This molecule is a natural product found in Colletotrichum gloeosporioides with data available., This molecule is a fungicide used to control powdery mildew, rusts, and other infections in many crops. It is also a pesticide transformation product. Its mode of action is systemic with protective, curative and eradicant action. It disrupts membrane function. As a seed treatment, it is used on barley, corn, cotton, oats, rye, sorghum, and wheat. In fruit it is used on pineapple and banana. Non-food uses include pine seedlings, Christmas trees, turf, ornamental plants, and landscaping.

COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC

This molecule is a member of morpholines.

CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F

This molecule is a natural product found in Aspergillus fumigatus with data available.

COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1

CID is 122226,compound_name is 3-[(2,4-Dimethoxyphenyl)methylidene]-3,4,5,6-tetrahydro-2,3'-bipyridine,cid_paras is 122226,Molecular_Weight is 308.4,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 308.152477885,Monoisotopic_Mass is 308.152477885,Topological_Polar_Surface_Area is 43.7,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 447.0,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

CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1

This molecule is a sulfone that is dapsone in which both of the amino groups been acetylation. An antimicrobial drug, it also has antimalarial activity. It has a role as an antimicrobial drug and an antimalarial. It is a sulfone, a secondary carboxamide, a member of acetamides and an anilide. It is functionally related to a dapsone.

CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12

This molecule is a member of naphthalenes.

CC(=O)Oc1cccc(OC(C)=O)c1OC(C)=O

CID is 10678,compound_name is Pyrogallol triacetate,cid_paras is 10678,Molecular_Weight is 252.22,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 252.0633881,Monoisotopic_Mass is 252.0633881,Topological_Polar_Surface_Area is 78.9,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 314.0,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

CC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21

CID is 65867,compound_name is Adibendan,cid_paras is 65867,Molecular_Weight is 278.31,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 278.11676108,Monoisotopic_Mass is 278.11676108,Topological_Polar_Surface_Area is 70.7,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 432.0,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)C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O

CID is 121071,compound_name is 3-Benzylidene-6-(2-methylpropylidene)piperazine-2,5-dione,cid_paras is 121071,Molecular_Weight is 256.3,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 256.121177757,Monoisotopic_Mass is 256.121177757,Topological_Polar_Surface_Area is 58.2,"Unit":"Ų",Heavy_Atom_Count is 19,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 2,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes

NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1

CID is 66267,compound_name is Amidapsone,cid_paras is 66267,Molecular_Weight is 291.33,XLogP3 is 0.3,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 291.06776246,Monoisotopic_Mass is 291.06776246,Topological_Polar_Surface_Area is 124,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 430.0,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)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1

This molecule is a nonsteroidal inhibitor of aromatase which effectively blocks estrogen synthesis in postmenopausal women and is used as therapy of estrogen receptor positive breast cancer. This molecule has been associated with a low rate of serum enzyme elevations during therapy and rare instances of clinically apparent liver injury., This molecule is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of triazoles and a nitrile., This molecule is a non-steroidal aromatase inhibitor (AI), similar to [letrozole], used to decrease circulating estrogen levels in the treatment of postmenopausal women with estrogen-responsive breast cancer. This molecule is also related to [exemestane], a steroidal AI, but its non-steroidal nature provides stark advantages including a lack of steroid-associated adverse effects such as weight gain and acne. Aromatase inhibitors, including anastrozole, have become endocrine drugs of choice in the treatment of postmenopausal breast cancer due to a more favourable efficacy and adverse effect profile as compared to earlier estrogen receptor modulators such as [tamoxifen]. This molecule was first approved for use in the United States in 1995., This molecule is an Aromatase Inhibitor. The mechanism of action of anastrozole is as an Aromatase Inhibitor., This molecule is a nonsteroidal inhibitor of estrogen synthesis that resembles paclitaxel in chemical structure. As a third-generation aromatase inhibitor, anastrozole selectively binds to and reversibly inhibits aromatase, a cytochrome P-450 enzyme complex found in many tissues including those of the premenopausal ovary, liver, and breast; aromatase catalyzes the aromatization of androstenedione and testosterone into estrone and estradiol, the final step in estrogen biosynthesis. In estrogen-dependent breast cancers, ananstrozole may inhibit tumor growth. (NCI04), This molecule is a drug indicated in the treatment of breast cancer in post-menopausal women. It is used both in adjuvant therapy (i.e. following surgery) and in metastatic breast cancer. It decreases the amount of estrogens that the body makes. This molecule belongs in the class of drugs known as aromatase inhibitors. It inhibits the enzyme aromatase, which is responsible for converting androgens (produced by women in the adrenal glands) to estrogens.

CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1

CID is 21798,compound_name is Anilamate,cid_paras is 21798,Molecular_Weight is 270.28,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 270.10044231,Monoisotopic_Mass is 270.10044231,Topological_Polar_Surface_Area is 67.4,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 340.0,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(-c2nnc(C)nc2-c2ccc(OC)cc2)cc1

CID is 44410,compound_name is Anitrazafen,cid_paras is 44410,Molecular_Weight is 307.3,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 307.132076794,Monoisotopic_Mass is 307.132076794,Topological_Polar_Surface_Area is 57.1,"Unit":"Ų",Heavy_Atom_Count is 23,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

Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl

This molecule is a member of 6-aminopurines.

Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1

This molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups. A fungicide used mainly in ornamental crops to control canker and other diseases. This molecule is moderately toxic to mammals but is not expected to bioaccumulate. It is moderately toxic to birds, fish and aquatic invertebrates. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide.

Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C

CID is 9861430,compound_name is Baquiloprim,cid_paras is 9861430,Molecular_Weight is 308.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 308.17494466,Monoisotopic_Mass is 308.17494466,Topological_Polar_Surface_Area is 94,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 389.0,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

NS(=O)(=O)c1ccc(NCc2ccccc2)cc1

This molecule is an aromatic amine.

CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1

CID is 60674,compound_name is Bimakalim,cid_paras is 60674,Molecular_Weight is 278.3,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 278.105527694,Monoisotopic_Mass is 278.105527694,Topological_Polar_Surface_Area is 53.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 591.0,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=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1

This molecule is an organic molecular entity., This molecule is used in the treatment of anxiety disorders. It is a Schedule IV drug in the U.S. and Canada and under the Convention on Psychotropic Substances. It is a intermediate-acting benzodiazepine., This molecule is only found in individuals that have used or taken this drug. It is one of the benzodiazepines that is used in the treatment of anxiety disorders. [PubChem] It is a Schedule IV drug in the U.S. and Canada and under the Convention on Psychotropic Substances.This molecule binds to the GABA receptor GABA_A, causing a conformational change and increasing inhibitory effects of GABA. Other neurotransmitters are not influenced.

CN(CCO)c1nc2c(c(=O)n(C)c(=O)n2C)n1C

This molecule is an oxopurine.

CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

This molecule is a pyranoindolizinoquinoline.

CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21

This molecule is a benzodiazepine that is used as an anticonvulsant in the therapy of severe childhood epilepsy. Therapy with clobazam has not been associated with serum aminotransferase elevations, and clinically apparent liver injury from clobazam has yet to be reported and must be rare, if it occurs at all., This molecule is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound., This molecule belongs to the 1,5-benzodiazepine class of drugs and is expected to have a better side-effect profile compared to older 1,4-benzodiazepines. It has been marketed as an anxiolytic since 1975 and an anticonvulsant since 1984. The oral preparation was FDA approved on October 21, 2011. An oral suspension is expected to be available in 2013., This molecule is a Benzodiazepine. The mechanism of action of clobazam is as a Cytochrome P450 2D6 Inhibitor, and Cytochrome P450 3A4 Inducer., This molecule is a 1,5-benzodiazepine and partial gamma-aminobutyric acid (GABA) receptor agonist, with anxiolytic, sedative, and anticonvulsant activities. This molecule binds to a specific site, distinct from the inhibitory neurotransmitter GABA binding site, on the benzodiazepine-GABA-A-chloride ionophore receptor complex located in the central nervous system (CNS). This binding causes an allosteric modification of the receptor and enhances the affinity of GABA to the receptor leading to an increase in the opening of chloride-channels. This leads to an increase in chloride ion conductance, neuronal hyperpolarization, inhibition of the action potential and a decrease in neuronal excitability., This molecule belongs to the 1,5-benzodiazepine class of drugs and is expected to have a better side-effect profile compared to older 1,4-benzodiazepines. It has been marketed as an anxiolytic since 1975 and an anticonvulsant since 1984. The oral preparation was FDA approved on October 21, 2011. An oral suspension is expected to be available in 2013.

NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O

This molecule is an organic molecular entity., This molecule is a sulfonamide-based diuretic with thiazide-like activity. Cloreloxone has actions similar to that of thiazide diuretics.

CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl

This molecule is an organic molecular entity., This molecule is a thienodiazepine, not approved for sale in the U.S. or Canada, but has been approved in the U.K. It is a schedule IV drug in Canada., This molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine derivative, not approved for sale in the U.S. or Canada, but has been approved in the U.K. It is a schedule IV drug in Canada.This molecule acts at the benzodiazepine receptors (BZD). This agonizes the action of GABA, increasing the frequency of opening of the channel chlorinates and penetration of the ions chlorinates through the ionophore. Increase in membrane polarization decreases the probability of discharge of neurons.

CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O

This molecule is a 1-benzopyran.

Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1

CID is 135839365,compound_name is 2-amino-9-[2,3-bis(hydroxymethyl)cyclobutyl]-3H-purin-6-one,cid_paras is 135839365,Molecular_Weight is 265.27,XLogP3 is -1.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 265.11748936,Monoisotopic_Mass is 265.11748936,Topological_Polar_Surface_Area is 126,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 415.0,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

CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O

CID is 276438,compound_name is delta8,9-Dehydroestrone,cid_paras is 276438,Molecular_Weight is 268.3,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 268.146329876,Monoisotopic_Mass is 268.146329876,Topological_Polar_Surface_Area is 37.3,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 478.0,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

CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1

CID is 19394,compound_name is Diapamide,cid_paras is 19394,Molecular_Weight is 262.71,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 262.0178911,Monoisotopic_Mass is 262.0178911,Topological_Polar_Surface_Area is 83.6,"Unit":"Ų",Heavy_Atom_Count is 16,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

NC(=O)c1cc(Br)cc(Br)c1O

CID is 352428,compound_name is 3,5-Dibromosalicylamide,cid_paras is 352428,Molecular_Weight is 294.93,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 294.86665,Monoisotopic_Mass is 292.8687,Topological_Polar_Surface_Area is 63.3,"Unit":"Ų",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 188.0,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)c1cccc(NS(=O)(=O)C(F)F)c1

CID is 31501,compound_name is Diflumidone,cid_paras is 31501,Molecular_Weight is 311.31,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 311.04277071,Monoisotopic_Mass is 311.04277071,Topological_Polar_Surface_Area is 71.6,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 455.0,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

CCCN(CCC)S(=O)(=O)c1ccc(C)cc1

CID is 208847,compound_name is Ditolamide,cid_paras is 208847,Molecular_Weight is 255.38,XLogP3 is 4.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 255.12930009,Monoisotopic_Mass is 255.12930009,Topological_Polar_Surface_Area is 45.8,"Unit":"Ų",Heavy_Atom_Count is 17,Formal_Charge is 0,Complexity is 294.0,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=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1

This molecule is a mammalian lignan that have a similar biphenolic structure to lignans from plants. Lignans are compounds with estrogenic properties and are probably the most important source of phytoestrogens in western diets. Mammalian lignans are formed from precursors that are contained mainly in vegetables, whole grain products and berries, via action of intestinal microflora. This molecule is produced in the colon by the action of bacteria on secoisolariciresinol, matairesinol and its glycosides. Secoisolariciresinol is converted to enterodiol which is subsequently converted to enterolactone as it passes through the colon. Matairesinol is converted directly to enterolactone. This molecule have been shown to possess weakly estrogenic and antiestrogenic activities, and it has been suggested that the high production of this antiestrogenic mammalian lignans in the gut may serve to protect against breast cancer in women and prostate cancer in men; however epidemiological evidence to date is conflicting. (A3195, A3194, A3196, A3197).

CCc1ccccc1-n1c(C)nc2ccccc2c1=O

This molecule is a member of quinazolines.

CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl

This molecule is an organic molecular entity., This molecule is a thienodiazepine which is chemically related to benzodiazepine (BDZ) drug class; it differs from BDZs in having a benzene ring replaced with a thiophene ring. It is an agonist at GABA-A receptors and possesses amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties. Initially introduced in 1983 in Japan as treatment for neurological conditions such as anxiety and sleep disorders, etizolam is marketed in Japan, Italy and India. It is not approved for use by FDA in the US; however it remains unscheduled in several states and is legal for research purposes., This molecule belongs to a new class of diazepines, thienotriazolodiazepines. This new class is easily oxidized, rapidly metabolized, and has a lower risk of accumulation, even after prolonged treatment. Etizolam has an anxiolytic action about 6 times greater than that of diazepam. Etizolam produces, especially at higher dosages, a reduction in time taken to fall asleep, an increase in total sleep time and a reduction in the number of awakenings. During tests there were not substantial changes in deep sleep. There is a reduction of REM sleep. In EEG tests of healthy volunteers Etizolam showed some characteristics of tricyclic antidepressants. Etizolam (marketed under the brand name Etilaam, Etizola, Sedekopan, Pasaden or Depas) is a thienodiazepine drug which is a benzodiazepine analog. The etizolam molecule differs from a benzodiazepine in that the benzene ring has been replaced by a thiophene ring. It possesses amnesic, anxiolytic, anticonvulsant, hypnotic, sedative and skeletal muscle relaxant properties.

CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1

This molecule is a lipophilic, diaminopyrimidine folate antagonist with potential antineoplastic activity. This molecule inhibits dihydrofolate reductase, resulting in decreased cellular folate metabolism. This may eventually result in a reduction of cellular growth and the induction of apoptosis. In addition, this agent inhibits histamine-N-methyltransferase, resulting in decreased histamine catabolism. Lipid-soluble etoprine is capable of crossing the blood-brain barrier.

Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2

This molecule is a natural product found in Daphne aurantiaca, Rhododendron farrerae, and Rhododendron dauricum with data available.

CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21

This molecule is a 1,4-benzodiazepinone, an organochlorine compound and an organofluorine compound. It has a role as an anxiolytic drug. It is functionally related to a monofluorobenzene and a diazepam., This molecule is a drug which is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It is a scheduled drug in the U.S., but is approved for use in Japan., This molecule is a drug which is a benzodiazepine derivative. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. It is a scheduled drug in the U.S., but is approved for use in Japan.

Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1

This molecule is a potent inhibitor of the Herpesvirus family including cytomegalovirus. Ganciclovir is used to treat complications from AIDS-associated cytomegalovirus infections., This molecule is a Cytomegalovirus Nucleoside Analog DNA Polymerase Inhibitor and Nucleoside Analog Antiviral. The mechanism of action of ganciclovir is as a DNA Polymerase Inhibitor., This molecule is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. This molecule is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-aminopurines. It is functionally related to a guanine., This molecule is a synthetic guanine derivative with antiviral activity. As the active metabolite of ganciclovir, ganciclovir-5-triphosphate (ganciclovir-TP) appears to inhibit viral DNA synthesis by competitive inhibition of viral DNA polymerases and incorporation into viral DNA, resulting in eventual termination of viral DNA elongation., This molecule is a natural product found in Acremonium persicinum and Homo sapiens with data available.

COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O

This molecule is an organochlorine compound and a member of naphthalenes.

Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl

This molecule is a member of quinazolines.

CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1

CID is 63116,compound_name is 4(3H)-Quinazolinone, 3-(4-ethoxyphenyl)-2-methyl-,cid_paras is 63116,Molecular_Weight is 280.32,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 280.121177757,Monoisotopic_Mass is 280.121177757,Topological_Polar_Surface_Area is 41.9,"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

Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1

CID is 63340,compound_name is 2-Methyl-3-(4-chlorophenyl)quinazolin-4-one,cid_paras is 63340,Molecular_Weight is 270.71,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 270.0559907,Monoisotopic_Mass is 270.0559907,Topological_Polar_Surface_Area is 32.7,"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

Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2

This molecule is a thiochromane., This molecule is a diuretic medication. It has been marketed in Japan under the trade name Arresten and is used to lower blood pressure., This molecule is a sulphonamide-derivative with thiazide-like diuretic activity. This molecule acts in a similar manner as the thiazide diuretics.

Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1

This molecule is a diaminopyrimidine folate antagonist with potential antineoplastic activity. This molecule inhibits dihydrofolate reductase, resulting in decreased cellular folate metabolism and cell growth; it also inhibits histamine-N-methyltransferase, resulting in decreased histamine catabolism. Lipid-soluble metoprine is capable of crossing the blood-brain barrier. (NCI04)

Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1

CID is 71143,compound_name is Mopidralazine,cid_paras is 71143,Molecular_Weight is 273.33,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 273.15896025,Monoisotopic_Mass is 273.15896025,Topological_Polar_Surface_Area is 55.2,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 300.0,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=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21

This molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones., This molecule is a natural product found in Prunus mume, Helichrysum cephaloideum, and other organisms with data available.

Nc1ncnc2c1ncn2C1C=C(CO)C(O)C1O

This molecule is a member of purines and a nucleoside analogue.

O=C(c1ccccc1Nc1ccncc1)N1CCCCC1

CID is 55754,compound_name is Ofornine,cid_paras is 55754,Molecular_Weight is 281.35,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 281.152812238,Monoisotopic_Mass is 281.152812238,Topological_Polar_Surface_Area is 45.2,"Unit":"Ų",Heavy_Atom_Count is 21,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

CC1=NC(=O)C(C#N)=CC1=C1C=CN2C=CNC2=C1

CID is 15098915,compound_name is 5-(Imidazo[1,2-a]pyridin-7-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile,cid_paras is 15098915,Molecular_Weight is 250.25,XLogP3 is 0.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 250.08546096,Monoisotopic_Mass is 250.08546096,Topological_Polar_Surface_Area is 70.2,"Unit":"Ų",Heavy_Atom_Count is 19,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

CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1

This molecule is a member of phenols and a benzoate ester.

Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1

This molecule is a synthetic acyclic guanine derivative with antiviral activity used for the treatment of various herpes simplex virus (HSV) infections. Displaying low toxicity and good selectivity, penciclovir is a nucleoside analogue., This molecule is a Herpesvirus Nucleoside Analog DNA Polymerase Inhibitor. The mechanism of action of penciclovir is as a DNA Polymerase Inhibitor., This molecule is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It is functionally related to a guanine., This molecule is a synthetic acyclic guanine derivative with antiviral activity, mainly used to treat infections from herpes simplex virus (HSV) types 1 and 2. In HSV infected cells, penciclovir is phosphorylated by viral thymidine kinase and subsequently converted by cellular kinases into the active metabolite, penciclovir triphosphate, which competitively inhibits viral HSV polymerase by blocking deoxyguanosine triphosphate substrate binding. As a result, herpes viral DNA synthesis and replication are selectively inhibited.

OCC1(CO)COC(C(Cl)(Cl)Cl)OC1

CID is 71839,compound_name is Penthrichloral,cid_paras is 71839,Molecular_Weight is 265.5,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 263.972292,Monoisotopic_Mass is 263.972292,Topological_Polar_Surface_Area is 58.9,"Unit":"Ų",Heavy_Atom_Count is 14,Formal_Charge is 0,Complexity is 180.0,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(CC)C(=O)c1ccccc1C(=O)N(CC)CC

This molecule is a member of benzamides.

COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1O

This molecule is a member of phenols and a member of methoxybenzenes., This molecule is a natural product found in Hydrangea macrophylla with data available.

C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21

This molecule is a benzodiazepine., This molecule is a drug which is a benzodiazepine. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties.

Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1

CID is 72104,compound_name is Premazepam,cid_paras is 72104,Molecular_Weight is 253.3,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 253.12151211,Monoisotopic_Mass is 253.12151211,Topological_Polar_Surface_Area is 46.4,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 387.0,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(C)c2c1C(c1ccccc1)=NCC(=O)N2

This molecule is a member of benzenes.

Cc1c(NC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C

CID is 201256,compound_name is Salicylamide, N-antipyrinyl-,cid_paras is 201256,Molecular_Weight is 323.3,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 323.12699141,Monoisotopic_Mass is 323.12699141,Topological_Polar_Surface_Area is 72.9,"Unit":"Ų",Heavy_Atom_Count is 24,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

CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O

This molecule is a member of benzenes and a sulfonamide., This molecule is a short-acting sulfonamide. The sulfonamides are synthetic bacteriostatic antibiotics with a wide spectrum against most gram-positive and many gram-negative organisms. However, many strains of an individual species may be resistant. Sulfonamides inhibit multiplication of bacteria by acting as competitive inhibitors of p-aminobenzoic acid in the folic acid metabolism cycle. Bacterial sensitivity is the same for the various sulfonamides, and resistance to one sulfonamide indicates resistance to all. Most sulfonamides are readily absorbed orally. However, parenteral administration is difficult, since the soluble sulfonamide salts are highly alkaline and irritating to the tissues. The sulfonamides are widely distributed throughout all tissues. High levels are achieved in pleural, peritoneal, synovial, and ocular fluids. Although these drugs are no longer used to treat meningitis, CSF levels are high in meningeal infections. This molecule is a competitive inhibitor of the enzyme dihydropteroate synthetase. It inhibits bacterial synthesis of of dihydrofolic acid by preventing the condensation of the pteridine with para-aminobenzoic acid (PABA), a substrate of the enzyme dihydropteroate synthetase. The inhibited reaction is necessary in these organisms for the synthesis of folic acid., This molecule is a short-acting, broad-spectrum sulfonamide and a synthetic analog of para-aminobenzoic acid (PABA) with bacteriostatic property. This molecule competes with PABA for the bacterial enzyme dihydropteroate synthase, thereby preventing the incorporation of PABA into dihydrofolic acid, the immediate precursor of folic acid. This leads to an inhibition of bacterial folic acid synthesis and de novo synthesis of purines and pyrimidines, ultimately resulting in cell growth arrest and cell death.

Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

This molecule is a substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has a role as an antibacterial drug. It is a sulfonamide antibiotic, a substituted aniline and a member of pyrimidines., This molecule is a long-acting sulfanilamide antibiotic.

Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1

CID is 8309,compound_name is Sulfapyrazine,cid_paras is 8309,Molecular_Weight is 250.28,XLogP3 is 0.0,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 250.05244675,Monoisotopic_Mass is 250.05244675,Topological_Polar_Surface_Area is 106,"Unit":"Ų",Heavy_Atom_Count is 17,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)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1

This molecule is a sulfonamide and a member of benzenes., This molecule is an ester of sulfisoxazole, a broad-spectrum sulfanilamide and a synthetic analog of para-aminobenzoic acid (PABA) with antibacterial activity. This molecule competes with PABA for the bacterial enzyme, dihydropteroate synthase, preventing the incorporation of PABA into dihydrofolic acid, which is the precursor of folic acid. This process causes an inhibition of bacterial folic acid synthesis and de novo synthesis of purines and pyrimidines, resulting in cell growth arrest and cell death. It is often combined with erythromycin to treat acute otitis media caused by the bacteria, haemophilus influenzae., This molecule is an ester of sulfisoxazole, a broad-spectrum sulfanilamide and a synthetic analog of para-aminobenzoic acid (PABA) with antibacterial property. Sulfisoxazole acetyl competes with PABA for the bacterial enzyme dihydropteroate synthase, thereby preventing the incorporation of PABA into dihydrofolic acid, the immediate precursor of folic acid. This leads to an inhibition of bacterial folic acid synthesis and de novo synthesis of purines and pyrimidines, ultimately resulting in cell growth arrest and cell death.

NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1

This molecule is an organic molecular entity.

CN1C(=O)CC(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21

CID is 31157,compound_name is Triflubazam,cid_paras is 31157,Molecular_Weight is 334.29,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 334.09291215,Monoisotopic_Mass is 334.09291215,Topological_Polar_Surface_Area is 40.6,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 503.0,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

Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C

This molecule is a pyrazolodiazepinone derivative used as an anaesthetic in veterinary medicine. This molecule is typically used in combination with the NMDA antagonist tiletamine or the α2 adrenoceptor agonist xylazine. It is around four times the potency of diazepam but it is both water-soluble and un-ionized at physiological pH meaning that its onset is very fast.

CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1

This molecule is a member of imidazoles.

Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2

CID is 135410917,compound_name is Zometapine,cid_paras is 135410917,Molecular_Weight is 274.75,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 1,Exact_Mass is 274.0985242,Monoisotopic_Mass is 274.0985242,Topological_Polar_Surface_Area is 42.2,"Unit":"Ų",Heavy_Atom_Count is 19,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 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes

NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1

CID is 14639075,compound_name is 4-(4-Hydroxybenzoyl)-2-thiophenesulfonamide,cid_paras is 14639075,Molecular_Weight is 283.3,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 282.99730012,Monoisotopic_Mass is 282.99730012,Topological_Polar_Surface_Area is 134,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 409.0,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

COC1C(O)C(CO)OC1n1cnc2c(N)ncnc21

CID is 317398,compound_name is 2-O-Methyladenosine,cid_paras is 317398,Molecular_Weight is 281.27,XLogP3 is -0.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 3,Exact_Mass is 281.11240398,Monoisotopic_Mass is 281.11240398,Topological_Polar_Surface_Area is 129,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 0,Complexity is 349.0,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,Physical_Description is Solid

N#Cc1ccc(Nc2ncnc3c2CCC3O)cc1

CID is 164116,compound_name is 4-(7-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile,cid_paras is 164116,Molecular_Weight is 252.27,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 252.10111102,Monoisotopic_Mass is 252.10111102,Topological_Polar_Surface_Area is 81.8,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 358.0,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

CN(C)c1ncnc2c1ncn2Cc1ccccc1

CID is 95249,compound_name is Adenine, 9-benzyl-N,N-dimethyl-,cid_paras is 95249,Molecular_Weight is 253.3,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 253.1327455,Monoisotopic_Mass is 253.1327455,Topological_Polar_Surface_Area is 46.8,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 290.0,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)n1nc(N)c2c1CN(C(=O)OC(C)(C)C)C2

CID is 6919045,compound_name is 5-tert-Butyl 1-ethyl 3-aminopyrrolo[3,4-c]pyrazole-1,5(4H,6H)-dicarboxylate,cid_paras is 6919045,Molecular_Weight is 296.32,XLogP3 is 0.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 296.14845513,Monoisotopic_Mass is 296.14845513,Topological_Polar_Surface_Area is 99.7,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 423.0,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=C1c2cccnc2CN1Cc1c(F)cccc1F

CID is 9838068,compound_name is 5H-Pyrrolo(3,4-b)pyridin-5-one, 6-((2,6-difluorophenyl)methyl)-6,7-dihydro-,cid_paras is 9838068,Molecular_Weight is 260.24,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 260.07611927,Monoisotopic_Mass is 260.07611927,Topological_Polar_Surface_Area is 33.2,"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

COc1ccc(CN2Cc3ncccc3C2=O)cc1

CID is 9943014,compound_name is 5h-Pyrrolo[3,4-b]pyridin-5-one,6,7-dihydro-6-[(4-methoxyphenyl)methyl]-,cid_paras is 9943014,Molecular_Weight is 254.28,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 254.105527694,Monoisotopic_Mass is 254.105527694,Topological_Polar_Surface_Area is 42.4,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 326.0,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=C1c2cccnc2CN1Cc1ccc(Cl)cc1

CID is 9834946,compound_name is 5h-Pyrrolo[3,4-b]pyridin-5-one,6-[(4-chlorophenyl)methyl]-6,7-dihydro-,cid_paras is 9834946,Molecular_Weight is 258.7,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 258.0559907,Monoisotopic_Mass is 258.0559907,Topological_Polar_Surface_Area is 33.2,"Unit":"Ų",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 315.0,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=C1c2cccnc2CN1Cc1cccc(Cl)c1

CID is 9965049,compound_name is 5h-Pyrrolo[3,4-b]pyridin-5-one,6-[(3-chlorophenyl)methyl]-6,7-dihydro-,cid_paras is 9965049,Molecular_Weight is 258.7,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 258.0559907,Monoisotopic_Mass is 258.0559907,Topological_Polar_Surface_Area is 33.2,"Unit":"Ų",Heavy_Atom_Count is 18,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

O=C1c2cccnc2CN1Cc1ccccc1C(F)(F)F

CID is 9922093,compound_name is 5h-Pyrrolo[3,4-b]pyridin-5-one,6,7-dihydro-6-[[2-(trifluoromethyl)phenyl]methyl]-,cid_paras is 9922093,Molecular_Weight is 292.26,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 2,Exact_Mass is 292.08234746,Monoisotopic_Mass is 292.08234746,Topological_Polar_Surface_Area is 33.2,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 399.0,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

CCOc1ccnc(N2CCN(C(=O)c3sccc3C#N)CC2)n1

CID is 10291150,compound_name is 2-[4-(4-Ethoxypyrimidin-2-yl)piperazine-1-carbonyl]thiophene-3-carbonitrile,cid_paras is 10291150,Molecular_Weight is 343.4,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 343.11029598,Monoisotopic_Mass is 343.11029598,Topological_Polar_Surface_Area is 111,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 488.0,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

CCc1nc(C#N)c(N2CCc3ccccc3CC2)nc1C

CID is 9926083,compound_name is 2-Pyrazinecarbonitrile, 6-ethyl-5-methyl-3-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-,cid_paras is 9926083,Molecular_Weight is 292.4,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 292.16879665,Monoisotopic_Mass is 292.16879665,Topological_Polar_Surface_Area is 52.8,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 399.0,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

COc1cccc(-c2csc(-c3cccnc3)n2)c1

CID is 23408096,compound_name is 4-(3-Methoxyphenyl)-2-(pyridin-3-yl)thiazole,cid_paras is 23408096,Molecular_Weight is 268.3,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 268.06703418,Monoisotopic_Mass is 268.06703418,Topological_Polar_Surface_Area is 63.2,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 289.0,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