33746
  -OEChem-10051719383D

 43 46  0     1  0  0  0  0  0999 V2000
    4.4448    2.7936   -0.3807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.0068    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    0.1456    2.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -3.0804    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.1407    1.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -2.0605    0.5521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.5916    0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2462    0.4095    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.0962   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.8545    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -0.8723    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    0.5889    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -2.1000    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.5324    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    2.3978    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    1.7320    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.9854    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    0.3215   -2.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.1191   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -3.3076   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    1.3990   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    0.1397   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    3.6346   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -0.2960   -3.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -1.7366   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -1.3250   -3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -1.1283    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -0.4376    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    2.5336   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.0559    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -1.9505    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.1246   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -1.4604    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -3.7526    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -3.1199   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -4.0228   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    0.0147   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    3.9183   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    4.4725   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    3.4810   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.0256   -4.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -2.5343   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.8048   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
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 10 27  1  0  0  0  0
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 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01587

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

> <INCHI_KEY>
PWAJCNITSBZRBL-UHFFFAOYSA-N

> <FORMULA>
C20H17ClN2O3

> <MOLECULAR_WEIGHT>
368.814

> <EXACT_MASS>
368.092770127

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.988654188070639e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
36.960160940593404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-chloro-4,10-dimethyl-2-phenyl-3-oxa-7,10-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),4,12,14-tetraene-6,9-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.0128675719999998

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.198359672478439

> <JCHEM_PKA_STRONGEST_BASIC>
-1.462284271424105

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
99.78100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$