447966
  -OEChem-10051720243D

 33 36  0     0  0  0  0  0  0999 V2000
    2.3479   -2.1103    0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    0.6578   -1.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -3.2801    0.5754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.2635    0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.8021   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -1.5700   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -0.2047    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -1.0517    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.5261   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -0.6680   -2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -2.9405    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.2873    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -0.3216    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    1.1194    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    0.0658   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    0.2819    2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    1.0032    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.5126   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.8316   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    2.5328    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    2.8669    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.1153   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -3.7123   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -0.8773    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -2.1139    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846    1.6900   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.2050   -3.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.1896    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    1.4775    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -0.2907   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    2.0529   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    3.3028    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    3.9024    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N1C=C(C(=N1)C1=NC=CC=C1)C1=C2C=CC=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)

> <INCHI_KEY>
IBCXZJCWDGCXQT-UHFFFAOYSA-N

> <FORMULA>
C17H12N4

> <MOLECULAR_WEIGHT>
272.304

> <EXACT_MASS>
272.106196404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005111722982365305

> <JCHEM_AVERAGE_POLARIZABILITY>
28.69121308371311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.283563411666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.328871789817194

> <JCHEM_PKA_STRONGEST_BASIC>
3.7111933116920284

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
81.03820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$