182017
  -OEChem-05021912273D

 36 39  0     1  0  0  0  0  0999 V2000
    1.2304    4.4334   -0.9282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -1.0957   -2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -0.3212    0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -1.8028   -0.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -2.3210    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -1.5871    0.9918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    0.7837    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    0.6251   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.5516   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -1.8837   -1.4008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7813   -0.6935   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -0.3913    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    2.0748    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    1.7696   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -0.7588    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    3.1984   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    3.0464   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    0.6342    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    0.0922    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.6703   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    0.0311    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.7314    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -0.8808    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -2.9263   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    2.2819    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    1.6736   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    4.1876    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802    0.1498    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671    1.3509    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    1.1486    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    0.7838    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.3361   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -1.3559   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    0.6863    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -2.4400   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -0.9297    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C2C(O)N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3

> <INCHI_KEY>
CEYGCFLPQFNPST-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN4O

> <MOLECULAR_WEIGHT>
324.764

> <EXACT_MASS>
324.077788765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58745725090178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-3-methyl-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>
2.42

> <JCHEM_LOGP>
2.734412736666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.917019213316697

> <JCHEM_PKA_STRONGEST_BASIC>
1.684679531494742

> <JCHEM_POLAR_SURFACE_AREA>
63.3

> <JCHEM_REFRACTIVITY>
100.07740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-3-methyl-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

$$$$