10090485
  -OEChem-10051722373D

 47 51  0     0  0  0  0  0  0999 V2000
   -2.4347    0.7234   -3.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    2.2901   -0.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.1132   -0.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -1.8965   -0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -0.5150    3.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    0.0254   -2.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    2.2538    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    3.6159    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934    4.4714   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    3.6209   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.9307    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.2682   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    0.4381    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.1727    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.1568   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    0.2270    2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.3092    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    0.3759   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -1.6736   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -0.2464    3.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    0.1040   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.5728    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.3710   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -3.2331   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -3.0528   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -3.8546   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.3148   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.0636   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    3.7492    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    3.8813    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    4.6598   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    5.4447   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    3.6820   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    3.8302   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.4201    3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.7463   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409   -1.0542   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.4308    4.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -0.9459    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251   -0.6063   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   -3.5024   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -4.9318   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -3.4361   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -4.6248   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -4.7659    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261   -0.3136   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    0.1575   -3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
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  4 24  2  0  0  0  0
  5 17  2  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 28 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(=N1)C1=NN2CCCC2=C1C1=C2C=C(C=CC2=NC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)

> <INCHI_KEY>
IVRXNBXKWIJUQB-UHFFFAOYSA-N

> <FORMULA>
C22H19N5O

> <MOLECULAR_WEIGHT>
369.428

> <EXACT_MASS>
369.158960252

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49555450686644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(6-methylpyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6378007756666673

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.581795861330761

> <JCHEM_PKA_STRONGEST_BASIC>
3.362285274257005

> <JCHEM_POLAR_SURFACE_AREA>
86.69

> <JCHEM_REFRACTIVITY>
117.86619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(6-methylpyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$