Mrv1718009061800582D          

 44 47  0  0  0  0            999 V2000
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    2.2714   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -1.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -0.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0935   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8422    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6089   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -0.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -0.7239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7371   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7006   -1.2745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23  1  1  0  0  0  0
  1 24  1  0  0  0  0
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  5  6  1  0  0  0  0
  2 26  2  0  0  0  0
 11 13  1  0  0  0  0
  5 27  2  0  0  0  0
  4 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
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  7  8  2  0  0  0  0
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  1  6  1  0  0  0  0
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 39 40  1  0  0  0  0
  9 10  2  0  0  0  0
 17 20  1  0  0  0  0
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 41 43  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002796

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]1(NC(=O)C2(CCN(CC3=CC=C(OC4=CC=C(C=C4)C(O)=O)C=C3)CC2)N(CCCC)C1=O)[C@H](O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40);1H/t28-,29-;/m1./s1

> <INCHI_KEY>
QNNBMSGFNQRUEH-PQQSRXGVSA-N

> <FORMULA>
C33H44ClN3O6

> <MOLECULAR_WEIGHT>
614.18

> <EXACT_MASS>
613.2918638

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.4063820541536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl}phenoxy)benzoic acid hydrochloride

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
1.4777041859003766

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.067350591705273

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.298153986035105

> <JCHEM_PKA_STRONGEST_BASIC>
7.944593514814473

> <JCHEM_POLAR_SURFACE_AREA>
119.41

> <JCHEM_REFRACTIVITY>
159.43059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aplaviroc hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002796

> <NAME>
Aplaviroc hydrochloride

> <DRUG_DRUGBANK_ID>
DB06497

> <DRUG_NAME>
Aplaviroc

> <CAS_NUMBER>
461023-63-2

> <UNII>
04D148Z3VR

$$$$