Mrv2304 09092301372D          

 36 40  0  0  0  0            999 V2000
    4.3415    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.9343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -2.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -1.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    2.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    4.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    4.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    4.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -2.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941   -3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -4.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -4.8736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
  7 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
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18083

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C=NC(=C1C1=NC=C(N1)C(=O)NC1=CC=C(C=C1)N1CCN(C)CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30FN7O/c1-18(2)35-17-30-24(19-4-6-20(28)7-5-19)25(35)26-29-16-23(32-26)27(36)31-21-8-10-22(11-9-21)34-14-12-33(3)13-15-34/h4-11,16-18H,12-15H2,1-3H3,(H,29,32)(H,31,36)

> <INCHI_KEY>
ZVDNXHUSIKGTSF-UHFFFAOYSA-N

> <FORMULA>
C27H30FN7O

> <MOLECULAR_WEIGHT>
487.583

> <EXACT_MASS>
487.249586777

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.99894924952675

> <JCHEM_AVERAGE_POLARIZABILITY>
53.59084166613486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5'-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3'-(propan-2-yl)-3H,3'H-[2,4'-biimidazole]-4-carboxamide

> <JCHEM_LOGP>
2.694884142810815

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.90526190484911

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.648867944618721

> <JCHEM_PKA_STRONGEST_BASIC>
8.701525578930301

> <JCHEM_POLAR_SURFACE_AREA>
82.07999999999998

> <JCHEM_REFRACTIVITY>
151.88109999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5'-(4-fluorophenyl)-3'-isopropyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3H-[2,4'-biimidazole]-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18083

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
INS018_055

> <SYNONYMS>
5’-(4-fluorophenyl)-3’-isopropyl-N-(4-(4-methylpiperazin-1-yl)phenyl)-1H,3’H-[2,4’-biimidazole]-4-carboxamide

> <SALTS>
INS-018_055 acetate

$$$$