Mrv1652301121721402D          

 42 44  0  0  1  0            999 V2000
   -1.1483   -4.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -3.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -3.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -0.4055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0892    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    0.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    1.7379    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 O   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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001998

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.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.CH4O3S/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;1-5(2,3)4/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3;1H3,(H,2,3,4)/t27-;/m1./s1

> <INCHI_KEY>
MRKSDPIHUJSKRA-HZPIKELBSA-N

> <FORMULA>
C31H37ClN4O5S

> <MOLECULAR_WEIGHT>
613.17

> <EXACT_MASS>
612.2173192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.34027593376295

> <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; methanesulfonic acid

> <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; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001998

> <NAME>
Ispinesib Mesylate

> <DRUG_DRUGBANK_ID>
DB06188

> <DRUG_NAME>
Ispinesib

> <CAS_NUMBER>
514820-03-2

> <UNII>
R6ZMD4UH3D

$$$$