56841552
  -OEChem-03022015113D

 53 56  0     0  0  0  0  0  0999 V2000
    1.0984    5.8149   -0.6588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -1.4439   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    0.2308    0.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -1.0962    0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    1.3077   -0.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -1.8160    1.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -2.0136   -0.6595 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    1.5241    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.0350    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    2.1660    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    1.2133    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -0.7724    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.9994    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    0.1937   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    2.1686    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    3.5128   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -1.3735    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -2.1141    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    0.2134   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -2.0798   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6107   -0.9112   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    3.5045    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    4.1680   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -2.4238    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -1.3776    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378   -3.3058    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0254   -0.8326   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531   -1.1449   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238   -2.3478   -2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -0.3009    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -1.5802    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    1.6606    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    4.0299   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -3.0326    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    1.1321   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    4.0199    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -3.1398    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -2.9855   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.7128    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812   -0.6045   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -0.8631    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7988   -3.1142    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889   -3.6411   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782   -4.1368    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2056   -1.5543   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7175   -1.0271   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2676    0.1594   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -1.4627   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730   -2.8262   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -3.0691   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039   -1.6339   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   -0.1871   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606   -0.9435    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
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  4 13  1  0  0  0  0
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  5 14  1  0  0  0  0
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  6 39  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
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 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05772

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCNC(=O)CN1C2=CC=C(Cl)C=C2C2=C1N=C1C=C(C)C(C)=CC1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN5O/c1-13-9-17-18(10-14(13)2)26-22-21(25-17)16-11-15(23)5-6-19(16)28(22)12-20(29)24-7-8-27(3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,24,29)

> <INCHI_KEY>
PDNNUMNEXITLCZ-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN5O

> <MOLECULAR_WEIGHT>
409.92

> <EXACT_MASS>
409.1669381

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9845228216440682

> <JCHEM_AVERAGE_POLARIZABILITY>
45.07939182541857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{9-chloro-2,3-dimethyl-6H-indolo[2,3-b]quinoxalin-6-yl}-N-[2-(dimethylamino)ethyl]acetamide

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.9379554273333337

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.342476560206265

> <JCHEM_PKA_STRONGEST_BASIC>
8.508812534597975

> <JCHEM_POLAR_SURFACE_AREA>
63.050000000000004

> <JCHEM_REFRACTIVITY>
115.05169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rabeximod

> <JCHEM_VEBER_RULE>
0

$$$$