2FR
  Mrv0541 02241213062D          

 31 34  0  0  0  0            999 V2000
    3.3000   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4976   -2.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427   -2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -1.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  2  0  0  0  0
  4 29  1  0  0  0  0
  6  5  1  1  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  6  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  2  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06963

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC1=CC2=C(C=N1)C(C)=NN2C1=CC=CC(CCC(N)=O)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1

> <INCHI_KEY>
ZFGCLYUGFRNYFE-INIZCTEOSA-N

> <FORMULA>
C24H25N5O

> <MOLECULAR_WEIGHT>
399.4882

> <EXACT_MASS>
399.205910447

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12047299887976465

> <JCHEM_AVERAGE_POLARIZABILITY>
45.196333646513395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.475298084666668

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.61588563793567

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.965167894306187

> <JCHEM_PKA_STRONGEST_BASIC>
6.136658448614348

> <JCHEM_POLAR_SURFACE_AREA>
85.83000000000001

> <JCHEM_REFRACTIVITY>
120.4515

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide

$$$$