132016492
  -OEChem-04202011503D

 54 58  0     0  0  0  0  0  0999 V2000
   -1.7515   -2.2661   -3.5219 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -2.9001   -0.7071 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -4.6701    0.5539 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -4.1462   -0.8197 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    0.4459    2.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.5142    1.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    0.3470    1.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.5694    0.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    5.3750   -2.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.0067    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    1.1099    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789   -0.2648    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -0.5862   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.0257    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.8829   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   -0.8619   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -0.6864    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -1.4461   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -1.4310   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.4282    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.7203   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    1.5135    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -0.7664    1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    2.2598    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.6095    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    1.9660    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    3.5356   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -2.8079    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    4.0106   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    3.2380   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -3.6352    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    5.3641   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -0.3942    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849    1.4398   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737   -0.8497    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    1.8961    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6031   -0.6429   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.6824    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.6659    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -1.6722   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -1.6527   -3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.3531    2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -1.3740    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -0.9968   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.9620   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    1.3702    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    4.1341   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -3.4416    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -2.4584    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    3.6176   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    6.0859   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    5.7195   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    6.3162   -2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    5.1675   -2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 32  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 36  1  0  0  0  0
 12 33  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15674

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC2=C(C=C1)N(CCCC(F)(F)F)C(CN1C(=O)C3(CC3)C3=C1C=C(F)C=C3)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2

> <INCHI_KEY>
JOPCJJSYRPUEDS-UHFFFAOYSA-N

> <FORMULA>
C23H22F4N4O

> <MOLECULAR_WEIGHT>
446.45

> <EXACT_MASS>
446.172973996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946453507330559

> <JCHEM_AVERAGE_POLARIZABILITY>
44.165506271705205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-1,3-benzodiazol-2-yl]methyl}-6'-fluoro-1',2'-dihydrospiro[cyclopropane-1,3'-indol]-2'-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.661495686666667

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.075547175519212

> <JCHEM_POLAR_SURFACE_AREA>
64.15

> <JCHEM_REFRACTIVITY>
111.06759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(argentiooxy)silver

> <JCHEM_VEBER_RULE>
0

$$$$