Mrv2304 09122316302D          

 30 34  0  0  0  0            999 V2000
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.3033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  6 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18110

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC2=CC(CN3CCN(CC3)C3=CC=C(C=N3)C#N)=CC=C2C2=C1CCCN2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O/c24-13-17-4-6-21(26-14-17)29-10-8-28(9-11-29)15-16-3-5-18-20(12-16)27-23(30)19-2-1-7-25-22(18)19/h3-6,12,14,25H,1-2,7-11,15H2,(H,27,30)

> <INCHI_KEY>
GRPXLKXGJAGYSD-UHFFFAOYSA-N

> <FORMULA>
C23H24N6O

> <MOLECULAR_WEIGHT>
400.486

> <EXACT_MASS>
400.201159417

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.740754115508498

> <JCHEM_AVERAGE_POLARIZABILITY>
44.677798971433305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-({5-oxo-1H,2H,3H,4H,5H,6H-benzo[h]1,6-naphthyridin-8-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile

> <JCHEM_LOGP>
1.9180990429999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.86198835709483

> <JCHEM_PKA_STRONGEST_BASIC>
8.109567083868264

> <JCHEM_POLAR_SURFACE_AREA>
84.29

> <JCHEM_REFRACTIVITY>
119.79959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-({5-oxo-1H,2H,3H,4H,6H-benzo[h]1,6-naphthyridin-8-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18110

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nesuparib

> <SYNONYMS>
6-(4-((5-oxo-1,2,3,4,5,6-hexahydrobenzo(h)(1,6)naphthyridin-8-yl)methyl)piperazin-1-yl)nicotinonitrile

> <SALTS>
Nesuparib monocitrate

$$$$