Mrv1718010271711042D          

 38 42  0  0  0  0            999 V2000
   20.7197    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  2  1  0  0  0  0
 12 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 21  4  2  0  0  0  0
 21  5  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  2  0  0  0  0
 24  8  1  0  0  0  0
 24 20  1  0  0  0  0
 25  9  1  0  0  0  0
 25 17  2  0  0  0  0
 26 10  1  0  0  0  0
 26 23  1  0  0  0  0
 27 17  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 30 11  2  0  0  0  0
 30 18  1  0  0  0  0
 31 12  1  0  0  0  0
 31 29  2  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33 26  2  0  0  0  0
 33 29  1  0  0  0  0
 34 27  1  0  0  0  0
 34 29  1  0  0  0  0
 35  1  1  0  0  0  0
 35 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 36 16  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00026

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)C(CO)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,24,27,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)

> <INCHI_KEY>
JBSTUPHUZMAVFU-UHFFFAOYSA-N

> <FORMULA>
C29H33N7O2

> <MOLECULAR_WEIGHT>
511.618

> <EXACT_MASS>
511.269573335

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22709206353011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(hydroxymethyl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.371398058333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.280873675802226

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.414069497481787

> <JCHEM_PKA_STRONGEST_BASIC>
7.86202140957863

> <JCHEM_POLAR_SURFACE_AREA>
106.51

> <JCHEM_REFRACTIVITY>
153.12120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(hydroxymethyl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00026

> <NAME>
AFN911

$$$$