6918331
  -OEChem-10051722463D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.5498   -3.4635   -0.6363 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -1.6241   -1.7845 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -2.1205   -0.3111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    3.5369   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982    0.7653    0.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    1.1671    0.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -0.1068    0.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.2418    1.7977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -1.9188    1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.8680    2.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    1.3619    0.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9819    0.5741   -0.1446 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8821    1.1027    2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    1.2258    2.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    0.3896    1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.8899   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    2.0696    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -1.4036   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -1.6993    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    1.8933    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -2.7410   -2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -3.0368   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    2.6366   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.9775    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -3.5576   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    0.8024    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    2.4612   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    1.5442   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -1.4278    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    4.2517   -2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -2.1441   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.4242    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    1.0902   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.8565    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    0.1405    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.9098    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    2.2786    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    0.5493    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -0.6793    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    1.7519    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    1.3418   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    1.8955    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    3.1160    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -0.7785   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.3539    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -3.1467   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -3.6732    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.3968    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -4.5989   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    3.0009   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    1.4169   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    3.5808   -3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    4.8844   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    4.9218   -3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 29  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12436

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1CN[C@H]1CCCN[C@H]1C1=CC=CC=C1)N1N=NN=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1

> <INCHI_KEY>
XILNRORTJVDYRH-HKUYNNGSSA-N

> <FORMULA>
C21H23F3N6O

> <MOLECULAR_WEIGHT>
432.451

> <EXACT_MASS>
432.188543874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.256838642938675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-N-({2-methoxy-5-[5-(trifluoromethyl)-1H-1,2,3,4-tetrazol-1-yl]phenyl}methyl)-2-phenylpiperidin-3-amine

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.5521423960000003

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.829146413019272

> <JCHEM_POLAR_SURFACE_AREA>
76.89

> <JCHEM_REFRACTIVITY>
112.37340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-({2-methoxy-5-[5-(trifluoromethyl)-1,2,3,4-tetrazol-1-yl]phenyl}methyl)-2-phenylpiperidin-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$