72942015
  -OEChem-10051722463D

 37 41  0     1  0  0  0  0  0999 V2000
   -2.0422    2.3937    1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -2.3698   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    2.5930    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.1109   -1.7507 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2643   -0.3143   -1.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9509    1.8109   -0.6079 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1200   -0.2124   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    1.0180   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -0.7280   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    1.5646    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    0.2176    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -1.2493   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    1.4569    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.5377   -3.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -0.8559   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    0.4403    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -1.9998   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248   -0.1047    1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -2.3199    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -1.3784    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -1.7961   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    0.7861    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -1.4437    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451   -0.1574    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -0.9572   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    2.8802   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    2.5936   -3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.9718   -3.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    1.4125   -3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -2.7418   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    0.6102    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377   -3.3088    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778   -1.6432    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -2.8047   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.7814    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -2.1737    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.1109    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
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 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
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 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12467

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2C3=C(C1C1=CC=CC=C1C2=O)C(=O)C1=CC=CC=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3

> <INCHI_KEY>
KAYRGFYBCCETPE-UHFFFAOYSA-N

> <FORMULA>
C20H13NO3

> <MOLECULAR_WEIGHT>
315.328

> <EXACT_MASS>
315.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.099023525353545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20-methyl-20-azapentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{13,18}]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.2063732353333334

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.79524050742875

> <JCHEM_PKA_STRONGEST_BASIC>
3.870659971633705

> <JCHEM_POLAR_SURFACE_AREA>
54.45

> <JCHEM_REFRACTIVITY>
89.78410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-methyl-20-azapentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{13,18}]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$