110635
  -OEChem-11232118203D

 48 53  0     1  0  0  0  0  0999 V2000
   -0.7505    3.2326    2.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    1.4582   -2.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -1.9061    1.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -3.9194    0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    1.3952   -0.8731 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -0.9817   -1.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    3.3792    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    2.2619    0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0017    0.0674   -1.2873 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1537    1.5441    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.1217   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.5430    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    2.9669    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    0.0650    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.9613   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -1.0199   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    3.3523   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -0.8911   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.3467    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8550    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -2.1908   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -1.5770   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    3.8354    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -1.8841    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328   -0.3333    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -3.2178   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116   -1.2793    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -3.0337    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -3.1983    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    3.0263   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.0661   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    1.0275    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    2.2843    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -1.5953   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    4.0743   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    3.5988   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    0.0249    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    1.0819    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.3117   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -2.3145   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    4.8750    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    3.7682    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    3.2115    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463   -0.1193    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -4.1251   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -1.7953    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -3.0585    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -3.7981    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
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  5 15  1  0  0  0  0
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 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00820

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1

> <INCHI_KEY>
WOXKDUGGOYFFRN-IIBYNOLFSA-N

> <FORMULA>
C22H19N3O4

> <MOLECULAR_WEIGHT>
389.404

> <EXACT_MASS>
389.137556111

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.079084756878814e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92193544197736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.6393403350000002

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.73994401241041

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.169919973818779

> <JCHEM_PKA_STRONGEST_BASIC>
-4.233477677173522

> <JCHEM_POLAR_SURFACE_AREA>
74.87

> <JCHEM_REFRACTIVITY>
104.08160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$