158784
  -OEChem-10061700073D

 41 44  0     1  0  0  0  0  0999 V2000
    1.2113   -0.6229    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    2.2363   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -2.5104    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104   -0.2258   -0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.3527    0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.0023   -0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5429   -0.3003    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    0.2286    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    1.3784    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.9046    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    1.6165   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    0.5333   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -1.7188    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    2.4454   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    1.9017   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -1.5853    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -1.2183    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -0.6620    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    0.1844    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5020   -1.0030   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755    0.7001    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7632   -0.4872   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    0.3643   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    0.0909   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    1.8674    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    1.3244    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.0431    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -1.8988   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -2.1428    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -2.3326   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    3.5203   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    2.5362   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    0.1671   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -0.2446   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -2.2216    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -1.3521    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    0.4539    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -1.6638   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712    1.3635    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2493   -0.7480   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818    0.7661   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
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 19 37  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06620

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CC2=C3O[C@@H](CNCC4=CC=CC=C4)COC3=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1

> <INCHI_KEY>
DYJIKHYBKVODAC-ZDUSSCGKSA-N

> <FORMULA>
C18H18N2O3

> <MOLECULAR_WEIGHT>
310.353

> <EXACT_MASS>
310.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39272504214283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(benzylamino)methyl]-2H,3H,7H,8H,9H-[1,4]dioxino[2,3-e]indol-8-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0050194846666667

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.784631352584558

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884070555334677

> <JCHEM_PKA_STRONGEST_BASIC>
8.687631353590511

> <JCHEM_POLAR_SURFACE_AREA>
59.59

> <JCHEM_REFRACTIVITY>
87.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(benzylamino)methyl]-2H,3H,7H,9H-[1,4]dioxino[2,3-e]indol-8-one

> <JCHEM_VEBER_RULE>
0

$$$$