49856296
  -OEChem-12152013143D

 53 56  0     0  0  0  0  0  0999 V2000
    5.2989   -3.3011   -0.0189 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215    2.8332   -0.7880 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384   -0.6922    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.3100   -0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    0.4847    0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -1.6411   -0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.4394    0.6612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562    1.3318   -0.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -0.9920   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.7471    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    1.5443   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.6695    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -1.7918    1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.8321   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.3838    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.9458    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420    0.2995   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.5520    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2382    1.6050   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    1.8017    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -1.5140    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -2.1813   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    2.5863    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    1.3653   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -2.1047    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584   -2.7721   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -2.7338    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    2.9348    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    1.7137   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    2.4985   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    1.4933   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773    2.4414   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    1.7474    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    2.5482    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -2.6589    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -1.1679    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -2.1835    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -1.2862   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -2.7759   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903   -2.0835   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    2.2078    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    2.3468    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651    1.9640   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -1.0353    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -2.2185   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775    2.1892   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9241    0.6820   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.9304    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.7821   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961   -2.0760    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -3.2612   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5454    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.3798   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 28  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16173

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)N(CCN2C(NC3=CC=C(F)C=C3)=C(N=C12)C1=CC=C(F)C=C1)C(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3

> <INCHI_KEY>
BUPRVECGWBHCQV-UHFFFAOYSA-N

> <FORMULA>
C22H23F2N5O

> <MOLECULAR_WEIGHT>
411.457

> <EXACT_MASS>
411.187066707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9842456976714725

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67886641117819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-1-[2-(4-fluorophenyl)-3-[(4-fluorophenyl)amino]-8,8-dimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl]ethan-1-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.0734811020000015

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.693730764098348

> <JCHEM_PKA_STRONGEST_BASIC>
8.132973429613662

> <JCHEM_POLAR_SURFACE_AREA>
76.18

> <JCHEM_REFRACTIVITY>
109.5848

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$