4835
  Mrv0541 02231217572D          

 39 43  0  0  1  0            999 V2000
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    1.6500    3.1683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    3.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -0.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -2.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -3.0898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -3.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838   -1.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0973   -0.9128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952   -2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6087   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0629   -3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7271    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -0.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 32  1  0  0  0  0
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  4  9  1  0  0  0  0
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  6 18  2  0  0  0  0
 19  7  1  6  0  0  0
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M  END
> <DATABASE_ID>
DB04835

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)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>
InChIKey=GSNHKUDZZFZSJB-HLMSNRGBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.594587625479654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
513.327917369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H41F2N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-difluoro-N-[(1S)-3-[(1R,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_MASS>
513.6655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.495693250679082

> <JCHEM_PKA_STRONGEST_BASIC>
9.375550476574663

> <JCHEM_POLAR_SURFACE_AREA>
63.050000000000004

> <JCHEM_REFRACTIVITY>
142.88079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maraviroc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04835

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Maraviroc

$$$$