21066087
  -OEChem-10051721223D

 38 41  0     0  0  0  0  0  0999 V2000
    3.8075   -0.5194    1.9272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.6054    1.6183 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.0439   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -0.2862   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.6822   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -3.0731   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909    1.3457    0.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -0.6675   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -0.4054   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -2.5225   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    0.1943   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    1.0888   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.5506   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    1.1786    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -3.8963   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -4.1732   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    0.5868    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    1.4319   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    1.2450    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    1.1958   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    1.5046    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    2.3496   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    2.3860   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815    1.3268    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    1.2797   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.2716   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.0248   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    1.5967   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    1.6338    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -4.5940   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -5.1360   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    1.4136   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    1.2320    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    1.1438   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    3.0346   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    3.1076   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3899    1.3801    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498    1.2958   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 24  2  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=NC2=CC=NN2C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2

> <INCHI_KEY>
CVYWYUAQFJMLEO-UHFFFAOYSA-N

> <FORMULA>
C18H13Cl2N5

> <MOLECULAR_WEIGHT>
370.235

> <EXACT_MASS>
369.054800855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010376849675202797

> <JCHEM_AVERAGE_POLARIZABILITY>
37.336292375188805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,3-dichlorophenyl)-N-[(pyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.963007487666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.0205985428747715

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
110.05019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$