10339710
  -OEChem-10051720583D

 38 41  0     0  0  0  0  0  0999 V2000
    3.1401   -4.5325    0.1121 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -1.7919    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -0.2627   -0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -1.1155    0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -2.9310    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.8361   -0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -0.4649   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130   -2.0910    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    0.1159    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.5266   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.0428   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    1.2153    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    0.9704   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -3.4632    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -3.9209    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    2.4469    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    1.0095   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    0.9906    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638    0.8839   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    3.4783    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295    2.0408   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    3.2752   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8121    0.9216    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459    0.8196   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    1.5689   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -1.0866   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    1.5751   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    1.6542    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -4.9387    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    2.6368    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    0.0590   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    1.0557    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    0.8642   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    4.4368    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    1.8834   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    4.0777   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3891    0.9328    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    0.7500   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 15  2  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07210

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=C2N=C(C=C(NCC3=CC=NC=C3)N2N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14/h1-10,12,21H,11H2

> <INCHI_KEY>
JECHSYMSTXETFI-UHFFFAOYSA-N

> <FORMULA>
C18H14BrN5

> <MOLECULAR_WEIGHT>
380.241

> <EXACT_MASS>
379.04325812

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0103751422276379

> <JCHEM_AVERAGE_POLARIZABILITY>
36.597513319853505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.5236707603333333

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.0205228649916345

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
108.06340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$