97226
  -OEChem-10051722453D

 43 47  0     1  0  0  0  0  0999 V2000
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   -1.9582   -3.4072   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405    1.3698    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.6606    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.7073   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237    0.9530    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    1.1724    0.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539    0.1394    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -0.3552   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.1669   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -2.5169   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.5695    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -1.4710   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -0.2021   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -2.2121   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187    1.7186   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -1.6190   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470    0.6416    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -1.5842   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.4066   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    2.7819   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.8484    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -0.4562   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.0005    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.7165    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415    1.9442    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -3.0951   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -3.1794    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    1.6273    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.9177   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.1762   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3174   -2.5334    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -2.5620   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854    2.3646   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    3.5817   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    3.2471   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    1.8930    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567   -1.4138   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.9760    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    2.8702    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015    1.5660    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
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  6 10  1  0  0  0  0
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  8  9  1  0  0  0  0
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 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12385

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC(O)=CC1=C3)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1

> <INCHI_KEY>
HAWSQZCWOQZXHI-FQEVSTJZSA-N

> <FORMULA>
C20H16N2O5

> <MOLECULAR_WEIGHT>
364.357

> <EXACT_MASS>
364.105921623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.505224993599484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.9166779163333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.714385160367122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654757127808262

> <JCHEM_PKA_STRONGEST_BASIC>
3.1712246177241314

> <JCHEM_POLAR_SURFACE_AREA>
99.96000000000001

> <JCHEM_REFRACTIVITY>
96.47340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$