66555680
  -OEChem-10051722553D

 43 47  0     0  0  0  0  0  0999 V2000
    2.0431    2.6288    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.1169   -0.1261 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.4250   -0.5427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201   -1.6166    0.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.0770   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142    0.1736   -0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    2.4463    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.1769   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    0.6280    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.7470    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -0.7799    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.1705   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -0.7858   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    0.1954    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137   -0.8954    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    0.3303   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    1.3840    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    1.1560    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.3044   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    1.3984   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.7583   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0019   -1.0033    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -1.8942   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    0.0663    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -2.0014   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771   -1.0374    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2973   -1.6483    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -1.7794    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -0.9292   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    2.0491    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444    2.0965   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522    2.2658   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129   -2.5249    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.5735   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -2.6451   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441    0.8104    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    3.2162    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    2.7119    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456   -2.8506   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263   -1.1424    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1261   -1.0080    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4086   -1.8389    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3819   -2.6004    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  4 33  1  0  0  0  0
  5 21  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 15  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12903

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC2=CC=C(C=C2N1)N1N=CC(C(=O)C2=CC3=CC=CC=C3N2)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)

> <INCHI_KEY>
BEMNJULZEQTDJY-UHFFFAOYSA-N

> <FORMULA>
C20H16N6O

> <MOLECULAR_WEIGHT>
356.389

> <EXACT_MASS>
356.138559159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.619702135721425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1H-indole-2-carbonyl)-1-(2-methyl-1H-1,3-benzodiazol-6-yl)-1H-pyrazol-5-amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.856868444666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.811599813818631

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18334987197654

> <JCHEM_PKA_STRONGEST_BASIC>
6.828179318855776

> <JCHEM_POLAR_SURFACE_AREA>
105.38

> <JCHEM_REFRACTIVITY>
103.26410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1H-indole-2-carbonyl)-2-(2-methyl-3H-1,3-benzodiazol-5-yl)pyrazol-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$