44177328
  -OEChem-10051722523D

 37 40  0     0  0  0  0  0  0999 V2000
   -5.0421   -1.6565    0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    1.9937    0.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    0.6461    0.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    2.8580   -0.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    4.1838   -0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -3.2360    0.3534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -0.8399   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -0.6625    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    1.0928    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    0.0555   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    0.3695    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    1.2455    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432   -1.9741   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -2.4542   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    1.8532    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.5644   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    2.9397   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -0.7281    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.6509   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -0.8790    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -1.8297   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -2.1424    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -3.0506   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -0.0667   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    0.4889    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    2.0538    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -2.3946   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927   -1.7790    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    2.8626    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -3.2914   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    1.5999   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -0.0471    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -1.7540   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    4.1820   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    4.9539   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -2.3135    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -3.9406   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12746

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(NC2=CC=C3NC=CC3=C2)N=C(C=N1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N6/c18-16-17(22-13-1-2-14-12(9-13)5-8-20-14)23-15(10-21-16)11-3-6-19-7-4-11/h1-10,20H,(H2,18,21)(H,22,23)

> <INCHI_KEY>
JLRIJKVMMZEKDF-UHFFFAOYSA-N

> <FORMULA>
C17H14N6

> <MOLECULAR_WEIGHT>
302.341

> <EXACT_MASS>
302.127994475

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.918172169014902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-(1H-indol-5-yl)-6-(pyridin-4-yl)pyrazine-2,3-diamine

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.2519810970000003

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.870301015349764

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.25596845558082

> <JCHEM_PKA_STRONGEST_BASIC>
4.135484286782265

> <JCHEM_POLAR_SURFACE_AREA>
92.51

> <JCHEM_REFRACTIVITY>
89.2516

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N2-(1H-indol-5-yl)-6-(pyridin-4-yl)pyrazine-2,3-diamine

> <JCHEM_VEBER_RULE>
0

$$$$