Mrv0541 05041407552D          

 41 45  0  0  1  0            999 V2000
    4.7191   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902    2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1702    1.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3597   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    2.3267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    1.5521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -3.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    2.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -0.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    1.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  7  2  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 26 32  1  1  0  0  0
 32 28  2  0  0  0  0
 33 20  2  0  0  0  0
 34 27  2  0  0  0  0
 34 33  1  0  0  0  0
 35 16  1  0  0  0  0
 35 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 20  1  0  0  0  0
 25 36  1  6  0  0  0
 36 27  1  0  0  0  0
 28 37  1  4  0  0  0
 23 38  1  1  0  0  0
 24 39  1  6  0  0  0
 25 40  1  1  0  0  0
 26 41  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020166

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CCN1[C@@]2([H])CC[C@]1([H])C[C@]([H])(C2)N1C(C)=NN=C1C(C)C)(N=C(O)C1CCC(F)(F)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1

> <INCHI_KEY>
GSNHKUDZZFZSJB-QYOOZWMWSA-N

> <FORMULA>
C29H41F2N5O

> <MOLECULAR_WEIGHT>
513.6655

> <EXACT_MASS>
513.327917369

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.83911007557558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-difluoro-N-[(1S)-3-[(1R,3S,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboximidic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
1.8930579818726903

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.022815859661923

> <JCHEM_PKA_STRONGEST_BASIC>
10.1314440784997

> <JCHEM_POLAR_SURFACE_AREA>
66.54

> <JCHEM_REFRACTIVITY>
143.40249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4-difluoro-N-[(1S)-3-[(1R,3S,5S)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Maraviroc

> <CAS>
376348-65-1

$$$$