Datasets:

karina-zadorozhny

/

M320M-multi-modal-molecular-dataset

like 2

C[C@@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCCCCC1

cid is 8107852,compound_name is (2S)-2-(azepan-1-ium-1-yl)-N-(4-chlorophenyl)propanamide,cid_paras is 8107852,Molecular_Weight is 281.80,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 281.1420660,Monoisotopic_Mass is 281.1420660,Topological_Polar_Surface_Area is 33.5,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 1,Complexity is 282,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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

C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCCCCC1

cid is 8107853,compound_name is (2S)-2-(azepan-1-yl)-N-(4-chlorophenyl)propanamide,cid_paras is 8107853,Molecular_Weight is 280.79,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 280.1342410,Monoisotopic_Mass is 280.1342410,Topological_Polar_Surface_Area is 32.3,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 282,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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

C[C@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCCCCC1

cid is 8107854,compound_name is (2R)-2-(azepan-1-ium-1-yl)-N-(4-chlorophenyl)propanamide,cid_paras is 8107854,Molecular_Weight is 281.80,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 3,Exact_Mass is 281.1420660,Monoisotopic_Mass is 281.1420660,Topological_Polar_Surface_Area is 33.5,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 1,Complexity is 282,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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

C[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCCCCC1

cid is 8107855,compound_name is (2R)-2-(azepan-1-yl)-N-(4-chlorophenyl)propanamide,cid_paras is 8107855,Molecular_Weight is 280.79,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 280.1342410,Monoisotopic_Mass is 280.1342410,Topological_Polar_Surface_Area is 32.3,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 282,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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

COCCNC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1

cid is 8107856,compound_name is N-(2-methoxyethyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide,cid_paras is 8107856,Molecular_Weight is 280.37,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 280.18992602,Monoisotopic_Mass is 280.18992602,Topological_Polar_Surface_Area is 60.2,"Unit":"Ų",Heavy_Atom_Count is 20,Formal_Charge is 2,Complexity is 293,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

C[NH+](CCOc1ccc(Cl)cc1)CC(=O)Nc1cc(F)ccc1F

cid is 8107857,compound_name is 2-(4-Chlorophenoxy)ethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium,cid_paras is 8107857,Molecular_Weight is 355.8,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 355.1024868,Monoisotopic_Mass is 355.1024868,Topological_Polar_Surface_Area is 42.8,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 1,Complexity is 395,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)CC[C@@H](C)NC(=O)c1nn(C)c(=O)c2ccccc12

cid is 8107858,compound_name is 3-methyl-N-[(2R)-5-methylhexan-2-yl]-4-oxophthalazine-1-carboxamide,cid_paras is 8107858,Molecular_Weight is 301.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 301.17902698,Monoisotopic_Mass is 301.17902698,Topological_Polar_Surface_Area is 61.8,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 459,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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)CC[C@H](C)NC(=O)c1nn(C)c(=O)c2ccccc12

cid is 8107859,compound_name is 3-methyl-N-[(2S)-5-methylhexan-2-yl]-4-oxophthalazine-1-carboxamide,cid_paras is 8107859,Molecular_Weight is 301.4,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 301.17902698,Monoisotopic_Mass is 301.17902698,Topological_Polar_Surface_Area is 61.8,"Unit":"Ų",Heavy_Atom_Count is 22,Formal_Charge is 0,Complexity is 459,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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

COC(=O)c1ccccc1NC(=O)Cc1ccsc1

cid is 8107860,compound_name is Benzoic acid, 2-[(3-thienylacetyl)amino]-, methyl ester,cid_paras is 8107860,Molecular_Weight is 275.32,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 275.06161445,Monoisotopic_Mass is 275.06161445,Topological_Polar_Surface_Area is 83.6,"Unit":"Ų",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 335,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(-c2ccc([N+](=O)[O-])cc2)c(N)c1[C@](C)(O)C(F)(F)F

cid is 8107861,compound_name is (2S)-2-[5-amino-3-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-1,1,1-trifluoropropan-2-ol,cid_paras is 8107861,Molecular_Weight is 330.26,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 330.09397478,Monoisotopic_Mass is 330.09397478,Topological_Polar_Surface_Area is 110,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 451,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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(-c2ccc([N+](=O)[O-])cc2)c(N)c1[C@@](C)(O)C(F)(F)F

cid is 8107862,compound_name is (2R)-2-[5-amino-3-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-1,1,1-trifluoropropan-2-ol,cid_paras is 8107862,Molecular_Weight is 330.26,XLogP3 is 2.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 8,Rotatable_Bond_Count is 2,Exact_Mass is 330.09397478,Monoisotopic_Mass is 330.09397478,Topological_Polar_Surface_Area is 110,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 451,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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

CCCCN1C(=O)[C@@](O)(c2c(C)nn(CCO)c2N)c2ccccc21

cid is 8107863,compound_name is (3S)-3-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-1-butyl-3-hydroxyindol-2-one,cid_paras is 8107863,Molecular_Weight is 344.4,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 344.18484064,Monoisotopic_Mass is 344.18484064,Topological_Polar_Surface_Area is 105,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 491,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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

CCCCN1C(=O)[C@](O)(c2c(C)nn(CCO)c2N)c2ccccc21

cid is 8107864,compound_name is (3R)-3-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-1-butyl-3-hydroxyindol-2-one,cid_paras is 8107864,Molecular_Weight is 344.4,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 344.18484064,Monoisotopic_Mass is 344.18484064,Topological_Polar_Surface_Area is 105,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 491,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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(CCO)c(N)c1[C@@]1(O)C(=O)Nc2ccc(C(C)C)cc21

cid is 8107865,compound_name is (3R)-3-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one,cid_paras is 8107865,Molecular_Weight is 330.4,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 330.16919058,Monoisotopic_Mass is 330.16919058,Topological_Polar_Surface_Area is 113,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 489,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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(CCO)c(N)c1[C@]1(O)C(=O)Nc2ccc(C(C)C)cc21

cid is 8107866,compound_name is (3S)-3-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one,cid_paras is 8107866,Molecular_Weight is 330.4,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 330.16919058,Monoisotopic_Mass is 330.16919058,Topological_Polar_Surface_Area is 113,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 489,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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([O-])CCN(Cc1ccccc1)S(=O)(=O)c1cccs1

cid is 8107867,compound_name is 3-[Benzyl(thiophen-2-ylsulfonyl)amino]propanoate,cid_paras is 8107867,Molecular_Weight is 324.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 324.03642527,Monoisotopic_Mass is 324.03642527,Topological_Polar_Surface_Area is 114,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is -1,Complexity is 435,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(O)CCN(Cc1ccccc1)S(=O)(=O)c1cccs1

cid is 8107868,compound_name is 3-[Benzyl(thiophen-2-ylsulfonyl)amino]propanoic acid,cid_paras is 8107868,Molecular_Weight is 325.4,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 325.04425031,Monoisotopic_Mass is 325.04425031,Topological_Polar_Surface_Area is 111,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 440,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

Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)o1

cid is 8107869,compound_name is 1-(4-chlorophenyl)sulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxamide,cid_paras is 8107869,Molecular_Weight is 384.8,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 384.0659039,Monoisotopic_Mass is 384.0659039,Topological_Polar_Surface_Area is 114,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 569,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(Nc1ccccc1F)O[C@@H]1CCCc2ccccc21

cid is 8107870,compound_name is [(1R)-1,2,3,4-tetrahydronaphthalen-1-yl] N-(2-fluorophenyl)carbamate,cid_paras is 8107870,Molecular_Weight is 285.31,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 285.11650692,Monoisotopic_Mass is 285.11650692,Topological_Polar_Surface_Area is 38.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 363,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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(Nc1ccccc1F)O[C@H]1CCCc2ccccc21

cid is 8107871,compound_name is [(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-(2-fluorophenyl)carbamate,cid_paras is 8107871,Molecular_Weight is 285.31,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 285.11650692,Monoisotopic_Mass is 285.11650692,Topological_Polar_Surface_Area is 38.3,"Unit":"Ų",Heavy_Atom_Count is 21,Formal_Charge is 0,Complexity is 363,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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

CCc1ccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc1

cid is 8107872,compound_name is 3-[1-(4-Ethylbenzoyl)-2-methylindolizin-3-yl]propanenitrile,cid_paras is 8107872,Molecular_Weight is 316.4,XLogP3 is 5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 5,Exact_Mass is 316.157563266,Monoisotopic_Mass is 316.157563266,Topological_Polar_Surface_Area is 45.3,"Unit":"Ų",Heavy_Atom_Count is 24,Formal_Charge is 0,Complexity is 485,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

C[NH+](C)CCCNC(=O)c1ccc[nH+]c1NC1CCCCCC1

cid is 8107873,compound_name is 3-[[2-(Cycloheptylamino)pyridin-1-ium-3-carbonyl]amino]propyl-dimethylazanium,cid_paras is 8107873,Molecular_Weight is 320.5,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 7,Exact_Mass is 320.25761166,Monoisotopic_Mass is 320.25761166,Topological_Polar_Surface_Area is 59.7,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 2,Complexity is 340,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

CN(C)CCCNC(=O)c1cccnc1NC1CCCCCC1

cid is 8107874,compound_name is 2-(cycloheptylamino)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide,cid_paras is 8107874,Molecular_Weight is 318.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 318.24196159,Monoisotopic_Mass is 318.24196159,Topological_Polar_Surface_Area is 57.3,"Unit":"Ų",Heavy_Atom_Count is 23,Formal_Charge is 0,Complexity is 340,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(COC(=O)c1cccc2ccccc12)Nc1ccc2[nH]c(=O)[nH]c2c1

cid is 8107875,compound_name is [2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] naphthalene-1-carboxylate,cid_paras is 8107875,Molecular_Weight is 361.3,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 361.10625597,Monoisotopic_Mass is 361.10625597,Topological_Polar_Surface_Area is 96.5,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 596,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

CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2cccnc2)n1C

cid is 8107876,compound_name is N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide,cid_paras is 8107876,Molecular_Weight is 393.9,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 6,Exact_Mass is 393.0484802,Monoisotopic_Mass is 393.0484802,Topological_Polar_Surface_Area is 117,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 460,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=C1COc2ccc(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc2N1

cid is 8107877,compound_name is 6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetyl]-4H-1,4-benzoxazin-3-one,cid_paras is 8107877,Molecular_Weight is 386.71,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 3,Exact_Mass is 386.0281190,Monoisotopic_Mass is 386.0281190,Topological_Polar_Surface_Area is 75.7,"Unit":"Ų",Heavy_Atom_Count is 26,Formal_Charge is 0,Complexity is 704,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

Cc1ccc(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)s1

cid is 8107878,compound_name is [2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate,cid_paras is 8107878,Molecular_Weight is 377.5,XLogP3 is 3.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 8,Exact_Mass is 377.07555043,Monoisotopic_Mass is 377.07555043,Topological_Polar_Surface_Area is 117,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 498,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(COC(=O)c1ccc2c(c1)CCCC2)Nc1ncc(Cl)cc1Cl

cid is 8107879,compound_name is [2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate,cid_paras is 8107879,Molecular_Weight is 379.2,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 378.0537978,Monoisotopic_Mass is 378.0537978,Topological_Polar_Surface_Area is 68.3,"Unit":"Ų",Heavy_Atom_Count is 25,Formal_Charge is 0,Complexity is 491,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

COCCCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O

cid is 8107880,compound_name is 2-[(4S)-4-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-methoxypropylcarbamoyl)acetamide,cid_paras is 8107880,Molecular_Weight is 402.4,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 402.19031994,Monoisotopic_Mass is 402.19031994,Topological_Polar_Surface_Area is 117,"Unit":"Ų",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 669,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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

COCCCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O

cid is 8107881,compound_name is 2-[(4R)-4-(2,3-dihydro-1H-inden-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-methoxypropylcarbamoyl)acetamide,cid_paras is 8107881,Molecular_Weight is 402.4,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 402.19031994,Monoisotopic_Mass is 402.19031994,Topological_Polar_Surface_Area is 117,"Unit":"Ų",Heavy_Atom_Count is 29,Formal_Charge is 0,Complexity is 669,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,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)c1c(NC(=O)CN2C(=O)COc3ccccc32)sc2c1CCCC2

cid is 8107882,compound_name is 2-[[2-(3-Oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide,cid_paras is 8107882,Molecular_Weight is 385.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 385.10962727,Monoisotopic_Mass is 385.10962727,Topological_Polar_Surface_Area is 130,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 616,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(CC(C)C)c2sc(C(=O)Nc3cccc(-n4cnnn4)c3)cc12

cid is 8107883,compound_name is 3-methyl-1-(2-methylpropyl)-N-[3-(tetrazol-1-yl)phenyl]thieno[2,3-c]pyrazole-5-carboxamide,cid_paras is 8107883,Molecular_Weight is 381.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 5,Exact_Mass is 381.13717943,Monoisotopic_Mass is 381.13717943,Topological_Polar_Surface_Area is 119,"Unit":"Ų",Heavy_Atom_Count is 27,Formal_Charge is 0,Complexity is 536,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