6419789
  -OEChem-10051721073D

 38 41  0     0  0  0  0  0  0999 V2000
    3.0208    2.0433    2.2583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -2.5992    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -1.1513   -0.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492   -2.5479    0.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -2.0526   -0.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    3.6810    0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -0.4607    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -1.3378    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    0.9503   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -1.2585    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -2.2043   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -3.7169    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -3.5940   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    1.6263    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    1.6574   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    3.0010   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -0.9318   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    3.0321   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    3.7039   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -0.0942    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.6145   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    1.0291    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.5088   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    1.3307    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872   -0.9632    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -4.6716    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -4.4306   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    1.1230    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    1.1581   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -2.8549   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    3.5793   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    4.7753   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.3276    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -1.2453   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    0.7438   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    3.1722    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751    4.6773    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    2.2029    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07698

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=CC(=C1)C1=C2N=C(NC3=CC=CC(Cl)=C3)C=CN2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)

> <INCHI_KEY>
JDNMRPIWJIDDAY-UHFFFAOYSA-N

> <FORMULA>
C18H14ClN5

> <MOLECULAR_WEIGHT>
335.79

> <EXACT_MASS>
335.09377318

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004982462376331525

> <JCHEM_AVERAGE_POLARIZABILITY>
34.523793208398985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.109700010666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.882653937898406

> <JCHEM_PKA_STRONGEST_BASIC>
3.6981553238211786

> <JCHEM_POLAR_SURFACE_AREA>
68.24

> <JCHEM_REFRACTIVITY>
107.21470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$