Mrv1909 01132020482D          

 55 58  0  0  0  0            999 V2000
    5.7477   -0.9977    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3788    1.5093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -2.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -2.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795   -2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788    2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788    0.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601    1.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    0.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020   -0.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277   -0.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285   -1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8285   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5277   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145    1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 31  1  0  0  0  0
  1 39  1  1  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4 32  1  0  0  0  0
  4 47  1  0  0  0  0
  6 49  1  0  0  0  0
  6 51  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 23  1  0  0  0  0
 11 30  1  0  0  0  0
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 14 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
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 16 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 36  1  0  0  0  0
 26 29  1  0  0  0  0
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 31 41  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 45  1  0  0  0  0
 36 46  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  2  0  0  0  0
 44 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002066

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.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.CH4O3S/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;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;/t50-;/m0./s1

> <INCHI_KEY>
IXPBPUPDRDCRSY-YLZLUMLXSA-N

> <FORMULA>
C42H56N4O7S2

> <MOLECULAR_WEIGHT>
793.05

> <EXACT_MASS>
792.359042507

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <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; methanesulfonic acid

> <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>
DBSALT002066

> <NAME>
Cenicriviroc mesylate

> <DRUG_DRUGBANK_ID>
DB11758

> <DRUG_NAME>
Cenicriviroc

> <CAS_NUMBER>
497223-28-6

> <UNII>
R96TV84T21

$$$$