10315237
  -OEChem-05021912003D

 37 40  0     1  0  0  0  0  0999 V2000
    1.1558    4.4360   -1.0638 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -1.3132   -2.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    1.0687    1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.5116    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.8479   -0.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400   -2.5764   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -1.8736    0.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    0.6457   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    0.5703   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -1.7514   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -2.0419   -1.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0516   -0.6939   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -0.6402    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    1.9019    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.7566   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -0.6425    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    0.3757    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    3.0694   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    2.9963   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.2635    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -1.5019   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    0.3115    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -1.4539    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -0.5473    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -3.1014   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    2.0502    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    1.7226   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -0.1259    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975    1.0827    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    4.0284   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    0.9167    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -2.2096   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -1.6458   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0102    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593   -2.1211   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -0.5113    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    0.4143    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02467

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=NN=C2C(O)N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4O2/c18-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-17(24)16-21-20-14(9-23)22(13)16/h1-8,17,23-24H,9H2

> <INCHI_KEY>
WRWQGLJVKHCNMY-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN4O2

> <MOLECULAR_WEIGHT>
340.77

> <EXACT_MASS>
340.0727034

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01629121984272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-3-(hydroxymethyl)-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.9171646906666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.653744056040546

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.844856960085389

> <JCHEM_PKA_STRONGEST_BASIC>
0.7212557118602835

> <JCHEM_POLAR_SURFACE_AREA>
83.53

> <JCHEM_REFRACTIVITY>
101.7796

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-3-(hydroxymethyl)-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$