626
  Mrv0541 02241213152D          

 32 36  0  0  0  0            999 V2000
   -0.0191    3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    4.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    3.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    4.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    3.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    2.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740    2.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    4.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    3.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    4.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -0.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487   -1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037   -1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -2.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    2.5127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07186

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=CC=C(C=C1)C(=O)NC1=NNC2=CN(C=C12)C(=O)CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)

> <INCHI_KEY>
TYYNSDQVFIOSFH-UHFFFAOYSA-N

> <FORMULA>
C23H24N6O2S

> <MOLECULAR_WEIGHT>
448.541

> <EXACT_MASS>
448.168144732

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8447748806183298

> <JCHEM_AVERAGE_POLARIZABILITY>
49.88056961203293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H,5H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.0847278763333326

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.967470967553467

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.468207869896464

> <JCHEM_PKA_STRONGEST_BASIC>
7.736907852081768

> <JCHEM_POLAR_SURFACE_AREA>
86.25999999999999

> <JCHEM_REFRACTIVITY>
128.03969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE

$$$$