Mrv1718012141814142D          

 37 41  0  0  0  0            999 V2000
    0.4468   -0.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -0.2961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7524    0.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    2.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -1.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1613   -0.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1613   -1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -1.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5903   -1.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -2.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -2.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    4.1257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    4.1256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  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
  8 13  2  0  0  0  0
  7 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
  7 18  1  0  0  0  0
  6 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
  1 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24  1  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
 21 25  1  1  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 22 34  1  6  0  0  0
 24 35  1  6  0  0  0
 34 35  1  0  0  0  0
 36 16  1  0  0  0  0
 37 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04835

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=NN=C(C)N1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=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>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.0201250918637

> <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-carboxamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.626210654333332

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.984055685129274

> <JCHEM_PKA_STRONGEST_BASIC>
9.651271437720807

> <JCHEM_POLAR_SURFACE_AREA>
63.050000000000004

> <JCHEM_REFRACTIVITY>
142.88079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 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-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04835

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Maraviroc

> <SYNONYMS>
Maraviroc; Maravirocum

> <PRODUCTS>
Celsentri; Maraviroc; Selzentry

$$$$