16750097
  -OEChem-10051721223D

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   -1.9043   -0.2343   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8512   -0.8682    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -0.4800    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2655    0.0385   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594    0.2574    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -0.0911   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9747    0.0770   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -2.1533    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    1.5582    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.2238   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    0.1969   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -2.3308   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832    1.2024   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0082    2.6650    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    2.4875   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -1.6470    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08512

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=CC3=C(C=C2C(=O)N1)N=C(NCC1=CC=CC2=CC=CC=C12)N3

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)

> <INCHI_KEY>
MCEZMMDIEXECTI-UHFFFAOYSA-N

> <FORMULA>
C20H16N6O

> <MOLECULAR_WEIGHT>
356.3806

> <EXACT_MASS>
356.138559164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006276024494051417

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86857150754731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-{[(naphthalen-1-yl)methyl]amino}-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.6542978236666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.359576783116827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.12559327566428

> <JCHEM_PKA_STRONGEST_BASIC>
4.764636809066131

> <JCHEM_POLAR_SURFACE_AREA>
108.19

> <JCHEM_REFRACTIVITY>
105.8291

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$