86267612
  -OEChem-02142313233D

 57 60  0     0  0  0  0  0  0999 V2000
    2.4061    2.8190    0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    2.5907   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797   -1.2990    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860    0.6928   -0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003   -1.3230    0.3957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    1.6605   -1.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -3.4009   -0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    0.3929    1.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -3.4036   -1.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -2.6640    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -0.6590    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8077   -3.2245   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5232   -2.7605    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    1.1874    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -0.6694    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963    1.3988   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251    1.2216    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.1932   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    2.2744    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    1.7771    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    2.0144    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -0.0489    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -1.3971   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.7130   -2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670    0.7142   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -2.2225    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    2.5047    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -2.1770   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    1.6616    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419   -4.5813   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -3.2694    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2259   -0.7895   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323   -4.2796    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -3.1503   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6611   -3.7985    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840   -2.4033    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3328   -2.1634    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -1.2939    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497    0.8622   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886    2.4264   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0030    1.4145    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.8394    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.8247    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    2.1669   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    2.5932   -3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    3.7791   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    0.3224   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -2.0837    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    3.5143    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -1.9162   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3064   -4.3960    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17520

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TVGAHWWPABTBCX-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)NC1=NC=C(C(=O)N1C)C1=CC=C(OC2=CC=NC(=C2)C2=CN(C)N=C2)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27)

> <INCHI_KEY>
TVGAHWWPABTBCX-UHFFFAOYSA-N

> <FORMULA>
C23H25N7O2

> <MOLECULAR_WEIGHT>
431.5

> <EXACT_MASS>
431.206973073

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0035953145457006184

> <JCHEM_AVERAGE_POLARIZABILITY>
46.85676758593584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.2003919883333323

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.547334745096608

> <JCHEM_POLAR_SURFACE_AREA>
97.53000000000002

> <JCHEM_REFRACTIVITY>
131.2534

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$