
 Aplaviroc hydrochloride

 87 90  0  0  0  0  0  0  0  0999 V2000
    4.5658    0.0324   -3.6545 C   0  0  0  0  0
    4.3848    0.1649   -2.1456 C   0  0  0  0  0
    4.8620    1.5328   -1.6377 C   0  0  0  0  0
    4.6401    1.6465   -0.1186 C   0  0  0  0  0
    5.0102    2.9645    0.4350 N   0  0  0  0  0
    4.0045    3.8600    0.7256 C   0  0  0  0  0
    2.8610    3.6363    0.3466 O   0  0  0  0  0
    4.2445    5.1104    1.5684 C   0  0  0  0  0
    5.5695    5.1297    2.1726 N   0  0  0  0  0
    6.5503    4.2524    1.8513 C   0  0  0  0  0
    7.5685    4.2465    2.5242 O   0  0  0  0  0
    6.4260    3.3728    0.6080 C   0  0  0  0  0
    6.8205    4.2528   -0.6176 C   0  0  0  0  0
    8.3296    4.6019   -0.6440 C   0  0  0  0  0
    9.1952    3.3984   -0.6087 N   0  0  0  0  0
    8.9068    2.5616    0.5727 C   0  0  0  0  0
    7.4177    2.1562    0.6472 C   0  0  0  0  0
    9.2221    2.6283   -1.8716 C   0  0  0  0  0
   10.1132    3.2886   -2.8904 C   0  0  0  0  0
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   12.3204    4.0512   -3.5550 C   0  0  0  0  0
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   18.5590    2.6415   -6.3514 O   0  0  0  0  0
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    3.1127    4.4598    6.5754 C   0  0  0  0  0
    1.9158    4.9523    5.7496 C   0  0  0  0  0
    1.6987    4.0344    4.5306 C   0  0  0  0  0
    3.1419    6.4191    3.3668 O   0  0  0  0  0
    0.3444   -2.3870   -3.4931 Cl  0  0  0  0  0
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    5.6379    0.1360   -3.9263 H   0  0  0  0  0
    3.9760    0.8105   -4.1837 H   0  0  0  0  0
    4.9646   -0.6402   -1.6432 H   0  0  0  0  0
    3.3073    0.0299   -1.9059 H   0  0  0  0  0
    4.2833    2.3358   -2.1447 H   0  0  0  0  0
    5.9263    1.6453   -1.9078 H   0  0  0  0  0
    5.1491    0.8357    0.4433 H   0  0  0  0  0
    3.5592    1.4449    0.0454 H   0  0  0  0  0
    4.1168    6.0167    0.9372 H   0  0  0  0  0
    5.7722    5.8122    2.9150 H   0  0  0  0  0
    6.2223    5.1901   -0.6363 H   0  0  0  0  0
    6.5787    3.7271   -1.5564 H   0  0  0  0  0
    8.5558    5.2102   -1.5465 H   0  0  0  0  0
    8.5718    5.2408    0.2323 H   0  0  0  0  0
    9.5370    1.6452    0.5643 H   0  0  0  0  0
    9.2408    3.1043    1.4746 H   0  0  0  0  0
    7.2644    1.4961   -0.2228 H   0  0  0  0  0
    7.2359    1.5473    1.5590 H   0  0  0  0  0
    8.2031    2.4583   -2.2704 H   0  0  0  0  0
    9.6632    1.6216   -1.6977 H   0  0  0  0  0
   11.8709    3.2036   -1.6357 H   0  0  0  0  0
   13.3634    4.1984   -3.3077 H   0  0  0  0  0
   10.0686    4.5252   -6.0679 H   0  0  0  0  0
    8.5661    3.5267   -4.3845 H   0  0  0  0  0
   14.3929    6.5425   -6.8725 H   0  0  0  0  0
   16.7696    6.0400   -7.2610 H   0  0  0  0  0
   16.2036    2.1102   -5.5638 H   0  0  0  0  0
   13.8464    2.6137   -5.1839 H   0  0  0  0  0
   19.8649    4.4911   -7.3254 H   0  0  0  0  0
    2.1722    5.2303    2.1112 H   0  0  0  0  0
    2.7642    3.0910    2.9247 H   0  0  0  0  0
    5.0809    3.3928    3.9022 H   0  0  0  0  0
    3.9368    2.4802    4.8921 H   0  0  0  0  0
    5.2176    3.9927    6.3295 H   0  0  0  0  0
    4.6823    5.4200    5.4106 H   0  0  0  0  0
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    4.0310    6.5822    3.7517 H   0  0  0  0  0
    0.9945   -1.4901   -4.3085 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Aplaviroc hydrochloride

>  <PubChem CID>
6918686

>  <Formula>
C33H44ClN3O6

>  <Molecular Weight>
614.180000

>  <IUPAC Name>
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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O.Cl

>  <Isomeric SMILES>
CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)[C@@H](C5CCCCC5)O.Cl

>  <InChI Std. ID>
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

