52919826
  -OEChem-03272014263D

 45 47  0     1  0  0  0  0  0999 V2000
   -2.6811   -2.4069   -0.1298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    0.6076    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -5.3416   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    3.2692   -0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.1058   -0.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.1886   -0.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -2.1268    1.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -3.3315    1.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -1.8484    0.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    2.5039   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1493    3.3344   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    2.6651   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    4.2233    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    2.4777    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    0.2665    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    3.7330    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.5509    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -1.1496    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -1.7575   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    0.1799   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    2.0245    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -3.0997   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -0.7177   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    1.1271    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -0.2440    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -4.1717   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -3.9318   -2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -1.1304    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    2.8625    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    2.9866   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    4.3973   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    3.7171   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    2.1019   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    2.2961   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7338   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    5.1461    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    4.2259    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -1.3041   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.2033   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    3.0873    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -2.0430    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844    1.5139    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -3.6579   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -3.1376   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -4.8468   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  2  0  0  0  0
  9 28  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15647

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](CN1C=CC(=N1)C1=CC=C(C#N)C(Cl)=C1)NC(=O)C1=NNC(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1

> <INCHI_KEY>
GMBPVBVTPBWIKC-NSHDSACASA-N

> <FORMULA>
C19H17ClN6O2

> <MOLECULAR_WEIGHT>
396.84

> <EXACT_MASS>
396.1101515

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10290482183795063

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11562606756597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl]-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.3546176433333326

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.163509682296748

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.940295054514504

> <JCHEM_PKA_STRONGEST_BASIC>
2.362638956477597

> <JCHEM_POLAR_SURFACE_AREA>
116.45999999999998

> <JCHEM_REFRACTIVITY>
116.33059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydronorethisterone

> <JCHEM_VEBER_RULE>
0

$$$$