Mrv1652306131722002D          

 37 40  0  0  1  0            999 V2000
    0.0000   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.4934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 20 34  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06188

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=CC(Cl)=CC=C2C(=O)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1

> <INCHI_KEY>
QJZRFPJCWMNVAV-HHHXNRCGSA-N

> <FORMULA>
C30H33ClN4O2

> <MOLECULAR_WEIGHT>
517.07

> <EXACT_MASS>
516.229204

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.3247961191841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.5308584083333345

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.767207755163911

> <JCHEM_POLAR_SURFACE_AREA>
78.99999999999999

> <JCHEM_REFRACTIVITY>
151.42060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ispinesib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06188

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ispinesib

> <SYNONYMS>
Ispinesib

> <SALTS>
Ispinesib Mesylate

$$$$