
 CHEMBL3298692

 80 83  0  0  0  0  0  0  0  0999 V2000
    2.5178    8.2611    1.1090 C   0  0  0  0  0
    2.0784    6.7974    0.9837 C   0  0  0  0  0
    0.8070    6.5103    1.7893 C   0  0  0  0  0
    1.7999    6.4987   -0.4974 C   0  0  0  0  0
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    3.6380    5.8730    2.6104 C   0  0  0  0  0
    3.2722    6.5870    3.5317 O   0  0  0  0  0
    4.6326    4.9577    2.7762 N   0  0  0  0  0
    5.2417    4.1520    1.7322 C   0  0  0  0  0
    6.1448    4.9636    0.8009 C   0  0  0  0  0
    7.2123    5.5265    1.5757 O   0  0  0  0  0
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    9.3891   10.3482   -0.2228 N   0  0  0  0  0
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   16.6530    8.1251   -9.3260 C   0  0  0  0  0
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   18.3373    6.6904  -10.1296 O   0  0  0  0  0
   17.2308    6.0444   -8.2460 N   0  0  0  0  0
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   12.4349    8.6570   -5.5234 O   0  0  0  0  0
    3.4371    8.4419    0.5411 H   0  0  0  0  0
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    1.7436    8.9410    0.7375 H   0  0  0  0  0
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    0.5714    5.4403    1.7750 H   0  0  0  0  0
   -0.0506    7.0622    1.3902 H   0  0  0  0  0
    2.6958    6.6722   -1.1054 H   0  0  0  0  0
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    4.4483    3.6654    1.1555 H   0  0  0  0  0
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    6.5912    4.2929    0.0574 H   0  0  0  0  0
    9.7162    6.0104    1.3217 H   0  0  0  0  0
   10.7367    8.1183    0.5788 H   0  0  0  0  0
    6.8154    9.8288    0.0860 H   0  0  0  0  0
    5.8094    7.7542    0.8969 H   0  0  0  0  0
    8.7909   11.1519   -0.0721 H   0  0  0  0  0
   10.6165   12.6900   -0.1774 H   0  0  0  0  0
   12.7299   13.2831   -1.2661 H   0  0  0  0  0
   13.0457    9.2669   -2.7979 H   0  0  0  0  0
   10.9130    8.7005   -1.7675 H   0  0  0  0  0
   15.0453   10.8410   -2.7333 H   0  0  0  0  0
   14.8287   12.4948   -2.2429 H   0  0  0  0  0
   15.1456   12.4607   -4.6615 H   0  0  0  0  0
   13.5317   13.0312   -4.2728 H   0  0  0  0  0
   13.3723   11.6293   -6.0704 H   0  0  0  0  0
   14.7794    9.5808   -4.4807 H   0  0  0  0  0
   15.3422   10.3139   -5.9873 H   0  0  0  0  0
   13.3909    9.2549   -7.2006 H   0  0  0  0  0
   15.1313    9.2823   -8.4792 H   0  0  0  0  0
   16.8497    8.8005  -10.1486 H   0  0  0  0  0
   17.7817    5.1964   -8.1850 H   0  0  0  0  0
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   16.6692    3.6545   -5.4858 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3298692

>  <PubChem CID>
90645345

>  <Formula>
C32H38N4O6

>  <Molecular Weight>
574.678000

>  <IUPAC Name>
tert-butyl N-[2-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]phenoxy]ethyl]carbamate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)NC2=CC=C(C=C2)CCNCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCCOC1=CC=C(C=C1)NC2=CC=C(C=C2)CCNC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O

>  <InChI Std. ID>
InChI=1S/C32H38N4O6/c1-32(2,3)42-31(40)34-18-19-41-24-10-8-23(9-11-24)35-22-6-4-21(5-7-22)16-17-33-20-28(38)25-12-14-27(37)30-26(25)13-15-29(39)36-30/h4-15,28,33,35,37-38H,16-20H2,1-3H3,(H,34,40)(H,36,39)/t28-/m0/s1

>  <InChI Key>
ABNDMYBELMAXRP-NDEPHWFRSA-N

