Mrv1909 03022020112D          

 29 32  0  0  0  0            999 V2000
   -1.3976    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    1.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852    2.3122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -1.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -1.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -2.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  2  1  0  0  0  0
  4 24  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
  5 27  1  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  1  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05772

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB05772

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rabeximod

> <SYNONYMS>
Rabeximod

$$$$