4617
  -OEChem-09061913583D

 40 43  0     1  0  0  0  0  0999 V2000
    4.6366   -0.1855    1.8037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -1.9403    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    1.6062   -2.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.1226   -1.3825 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.2013    1.8422   -1.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -0.7132   -0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3526   -2.5279   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -3.0065   -0.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0744    0.0655   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.3542   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    0.0491    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    1.3238   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -4.2951    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    1.1026   -2.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -0.3888    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.3311    2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.4461    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    2.1317   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    0.3990    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784    1.6659    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    1.0182    2.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    1.1334    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    1.4194    2.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -2.6291   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -3.0721   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -3.1158    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -0.7069   -3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.4531   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -4.1824    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -4.5636    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -5.1187   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -1.3542    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    2.8534   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    0.0243    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    0.2217   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    3.1146   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    2.2978    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    1.2398    3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    1.4396    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338    1.9527    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15491

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CN2CC(=O)NC3=C(C=C(Cl)C=C3)C2(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)

> <INCHI_KEY>
VCCZBYPHZRWKFY-UHFFFAOYSA-N

> <FORMULA>
C18H17ClN2O2

> <MOLECULAR_WEIGHT>
328.8

> <EXACT_MASS>
328.0978555

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.703559381229354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-4-methyl-2-phenyl-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.9404593799999996

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.688562685346552

> <JCHEM_PKA_STRONGEST_BASIC>
3.829595961958931

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
90.6605

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-4-methyl-2-phenyl-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one

> <JCHEM_VEBER_RULE>
0

$$$$