SCZ
  Mrv0541 02241214092D          

 26 30  0  0  0  0            999 V2000
   -1.2769    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -0.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -1.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -3.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 23  2  0  0  0  0
 11 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08539

> <DATABASE_NAME>
drugbank

> <SMILES>
C(NC1=CC(=NC2=C(C=NN12)C1CC1)C1=CC=CC=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2

> <INCHI_KEY>
CCDIUVLNHCGSMH-UHFFFAOYSA-N

> <FORMULA>
C21H19N5

> <MOLECULAR_WEIGHT>
341.4091

> <EXACT_MASS>
341.164045633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006521012416103529

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50125384807842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclopropyl-5-phenyl-N-[(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.5362013830000003

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.817147445492451

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
112.82920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08539

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

$$$$