10042950
  -OEChem-10051721223D

 45 49  0     0  0  0  0  0  0999 V2000
    0.1173   -1.4286    0.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -2.6708    0.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.3890    0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -0.2172   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112    0.3551    1.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -3.4528    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344   -3.1532   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.5198   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -2.8366    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.5025    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -3.5009    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.1969    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.7552    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    0.9258   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    1.9995    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    0.9691   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    0.6570   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.1931    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    1.9666   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    4.3603    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    3.1337   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    0.3905   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    0.6299    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    4.3306   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    0.1036   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355    0.0984   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -3.5609    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.5290   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -3.0451   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -4.8052   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -5.3303   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -4.5617    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    1.9041   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.1247    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.4944   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    1.6716    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    3.2549    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    1.0476   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    5.2907    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    3.1110   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    0.3998   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    0.8297    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    5.2389   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -0.1100   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8954   -0.1199    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08539

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CCDIUVLNHCGSMH-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$