23631031
  -OEChem-11212215023D

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    3.5152    2.0847   -1.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -2.8731    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1891   -1.0441    0.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    1.8830   -0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -1.6081    0.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7443    1.1975   -0.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5063    0.3850    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    0.2869    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -0.8942    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -0.4346    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    0.6730    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.0133   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.7103    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    2.0184    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -1.5372    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.3385   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1228    2.0128   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    2.8334    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -3.3936    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2847    2.2120    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579    2.4755   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17152

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(C(OCCO)C3=CC4=CC=CC=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O6/c1-2-22(28)15-10-17-18-13(9-12-5-3-4-6-16(12)23-18)20(29-8-7-25)24(17)19(26)14(15)11-30-21(22)27/h3-6,9-10,20,25,28H,2,7-8,11H2,1H3/t20?,22-/m0/s1

> <INCHI_KEY>
XAKLYHGHEFMDAP-IAXKEJLGSA-N

> <FORMULA>
C22H20N2O6

> <MOLECULAR_WEIGHT>
408.41

> <EXACT_MASS>
408.132136372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.783659632254481e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79752279966301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.8090437879999998

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.116752971984045

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709808281961564

> <JCHEM_PKA_STRONGEST_BASIC>
2.828371733010236

> <JCHEM_POLAR_SURFACE_AREA>
109.19

> <JCHEM_REFRACTIVITY>
106.56590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$