Mrv1652310211603362D          

 40 44  0  0  1  0            999 V2000
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -5.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -5.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -5.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -4.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -6.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084   -5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -5.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -4.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -4.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -4.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -6.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -4.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    0.5396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.5874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.8415    0.0000 F   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 20 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12960

> <DATABASE_NAME>
drugbank

> <SMILES>
CCO[C@@H]1CC2=CC(=CC=C2[C@H]1N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1

> <INCHI_KEY>
ZMCJFJZOSKEMOM-DNKZPPIMSA-N

> <FORMULA>
C30H40F3N5O2

> <MOLECULAR_WEIGHT>
559.678

> <EXACT_MASS>
559.313410037

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.242519979305825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{4-[(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethylpyrimidine

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.253122310333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.418430600276837

> <JCHEM_POLAR_SURFACE_AREA>
61.800000000000004

> <JCHEM_REFRACTIVITY>
150.36369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-[(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethylpyrimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12960

> <SECONDARY_ACCESSION_NUMBERS>
DB05062

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
INCB-9471

$$$$