6852165
  -OEChem-10051720513D

 46 50  0     0  0  0  0  0  0999 V2000
    5.9120   -0.9764   -0.5247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    1.3036   -0.9157 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -1.4720   -1.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -1.7570   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -0.4840    0.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    1.8601    0.6596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -0.6230    0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    2.7695   -0.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594   -0.1730    0.9123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570    2.0705   -0.0239 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    0.7931    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    0.5353    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -1.6554    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.6801    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    1.7502    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    1.0081    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -2.1135   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    0.4633   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -2.3187    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    2.9005    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    1.6167   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209    2.8347    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -3.2520   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -3.4571    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    1.5950   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.6423    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -3.9236    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    0.8989    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.0697    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -2.0212   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    2.9348   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    1.8909    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    0.1573    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.9626    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    3.8592    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.5893   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.7340    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.6727   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -3.9796    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -4.8094    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -1.1474    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -2.0541    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -1.3861   -3.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -1.9856   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -3.0271   -3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294    3.8921   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  7 41  1  0  0  0  0
  8 25  2  0  0  0  0
  8 31  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  2  0  0  0  0
 10 28  1  0  0  0  0
 10 31  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 27  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 40  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1N1C(=O)C2=C(Cl)C=CC=C2N=C1CSC1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)

> <INCHI_KEY>
UMMYTDJYDSTEMB-UHFFFAOYSA-N

> <FORMULA>
C21H15ClN6O2S

> <MOLECULAR_WEIGHT>
450.901

> <EXACT_MASS>
450.066572151

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00116240727460011

> <JCHEM_AVERAGE_POLARIZABILITY>
44.567309088615936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.4175739183333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.913086839020565

> <JCHEM_PKA_STRONGEST_BASIC>
2.7619330300988083

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
121.5785

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$