51040313
  -OEChem-12152013153D

 48 51  0     0  0  0  0  0  0999 V2000
   -7.2409    0.6425   -2.6544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.0819    0.5345    0.0048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6340    2.4377   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.0360    0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    0.2807   -0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -1.7969    0.2852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -3.3680   -0.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -1.9147   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    0.3732    0.5709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.4025    0.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -0.3178   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853    0.6718   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.4463    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.1735    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    1.3041   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    2.0612    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -1.1913    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -2.1805   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401   -3.1041   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.1600    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -0.6047    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.8651    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    0.7833    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    0.7544   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751    0.7357    1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637    0.6778   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7631    0.6594    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3574    0.6303    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -0.9860   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    0.4395   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -0.2042   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832    1.3887   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    2.2004    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    1.1669    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -0.6140    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -2.0091    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    1.6499   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941    0.5871   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123    1.3708    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481    2.9652    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -3.8113   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -2.6023   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -1.1803   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    1.2013    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    1.6290   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    0.7915   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256    0.7552    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3663    0.6226    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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 17 20  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(Cl)C=C(CNC2=NC(=O)C3=C(N2)N=CN3CCN2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)

> <INCHI_KEY>
DEGSGBKTODESHH-UHFFFAOYSA-N

> <FORMULA>
C18H20Cl2N6O2

> <MOLECULAR_WEIGHT>
423.3

> <EXACT_MASS>
422.1024793

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.11167387469774952

> <JCHEM_AVERAGE_POLARIZABILITY>
43.16286221228198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(3,4-dichlorophenyl)methyl]amino}-7-[2-(morpholin-4-yl)ethyl]-6,7-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.6446530710000014

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.744601133459717

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.99575253292272

> <JCHEM_PKA_STRONGEST_BASIC>
6.099361769311639

> <JCHEM_POLAR_SURFACE_AREA>
83.78

> <JCHEM_REFRACTIVITY>
109.88819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$