Mrv1909 01132020462D          

 50 54  0  0  0  0            999 V2000
    5.7333   -0.9952    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.4801   -2.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -2.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -0.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652   -2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    0.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -2.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835   -0.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064   -0.9952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0340   -1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1947    0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2512   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5064   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 27  1  0  0  0  0
  1 33  1  1  0  0  0
  2 19  2  0  0  0  0
  3 29  1  0  0  0  0
  3 43  1  0  0  0  0
  5 45  1  0  0  0  0
  5 47  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 39  1  0  0  0  0
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 28 33  1  0  0  0  0
 28 38  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 40 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11758

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOCCOC1=CC=C(C=C1)C1=CC2=C(C=C1)N(CC(C)C)CCC\C(=C/2)C(=O)NC1=CC=C(C=C1)[S@@](=O)CC1=CN=CN1CCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1

> <INCHI_KEY>
PNDKCRDVVKJPKG-WHERJAGFSA-N

> <FORMULA>
C41H52N4O4S

> <MOLECULAR_WEIGHT>
696.95

> <EXACT_MASS>
696.370927344

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.19756255110263873

> <JCHEM_AVERAGE_POLARIZABILITY>
81.43334995262362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
7.570413555666665

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.497957071413904

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.825679904408531

> <JCHEM_PKA_STRONGEST_BASIC>
6.3863902229180995

> <JCHEM_POLAR_SURFACE_AREA>
85.69000000000001

> <JCHEM_REFRACTIVITY>
209.31139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11758

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cenicriviroc

> <SYNONYMS>
Cénicriviroc; Cenicriviroc; Cenicrivirocum

> <SALTS>
Cenicriviroc mesylate

$$$$