5326930
  -OEChem-10051721073D

 42 45  0     0  0  0  0  0  0999 V2000
    5.2937   -1.6039    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232   -0.0886   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -1.8216   -0.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    3.2795    0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    3.1254   -0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -2.9083    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -4.1124   -0.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.6064   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    0.4950   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -0.5461   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    1.8656   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.4487    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    1.9352    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -0.4347    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    0.8119    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    0.3049    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.6915    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    3.9483   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -2.9338   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.4425    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.9623    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    1.3095    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -1.0954    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    0.0405   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2429   -1.4149   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -0.3522   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.3669   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -0.3813    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.3539    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    0.9145    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.9269   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    3.7004    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    5.0276   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    2.4346    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -1.8519    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    2.1981   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722   -2.1101    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -4.1242   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -5.0075   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3176   -1.3298   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109   -1.9654   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -1.9508    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 21 35  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07704

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CCC2=C3N=CNC3=CC3=C2N=C(N)NC3=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)

> <INCHI_KEY>
UKRVQKUVWNDGMN-UHFFFAOYSA-N

> <FORMULA>
C18H17N5O2

> <MOLECULAR_WEIGHT>
335.3599

> <EXACT_MASS>
335.138224813

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00041065018962947

> <JCHEM_AVERAGE_POLARIZABILITY>
35.536699058740254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-4-[2-(4-methoxyphenyl)ethyl]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.162011243666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707987457529624

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.09461458474166

> <JCHEM_PKA_STRONGEST_BASIC>
3.7084331656027305

> <JCHEM_POLAR_SURFACE_AREA>
105.39000000000001

> <JCHEM_REFRACTIVITY>
95.90060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$