Mrv1652310211600382D          

 35 39  0  0  0  0            999 V2000
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   -1.8691   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -3.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -4.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -4.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -6.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587   -6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -6.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452   -5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473   -6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6442   -7.4953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777   -7.5227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6168   -6.3289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -2.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -2.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    1.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -3.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 25 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 30  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 29 31  1  0  0  0  0
 23 24  1  0  0  0  0
 25 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12501

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(N1CCN(CC1)C1=NC=C(C=C1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@@](C3)(C2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)/t15?,16?,17?,20-,24+

> <INCHI_KEY>
CLHMYBJIOZXCEX-MALZWFGSSA-N

> <FORMULA>
C25H34F3N5O2

> <MOLECULAR_WEIGHT>
493.575

> <EXACT_MASS>
493.266459844

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.119642603596795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4r)-4-(2-methyl-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanamido)adamantane-1-carboxamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9398894039999997

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1184111687937

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.100749794638311

> <JCHEM_PKA_STRONGEST_BASIC>
6.457706437163133

> <JCHEM_POLAR_SURFACE_AREA>
91.55999999999999

> <JCHEM_REFRACTIVITY>
126.14239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4r)-4-(2-methyl-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanamido)adamantane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12501

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ABT-384

$$$$