
 CHEMBL205093

 94 97  0  0  0  0  0  0  0  0999 V2000
    4.2968   -6.7799    6.3033 C   0  0  0  0  0
    5.6613   -6.1890    6.5387 C   0  0  0  0  0
    5.7665   -4.8157    6.7618 C   0  0  0  0  0
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   10.5909   -6.5869    3.7620 Cl  0  0  0  0  0
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    7.1508   -2.7936    7.2446 C   0  0  0  0  0
    3.5122   -6.0171    6.3503 H   0  0  0  0  0
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   15.6821   -4.8915    5.4657 H   0  0  0  0  0
   14.9967   -4.5293    3.1393 H   0  0  0  0  0
   11.0707   -6.7122    1.2108 H   0  0  0  0  0
   14.0409   -6.6089   -0.7594 H   0  0  0  0  0
   14.6555   -8.2488   -0.4348 H   0  0  0  0  0
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   12.3735   -8.7350    2.6111 H   0  0  0  0  0
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   13.7268   -9.4541    1.7449 H   0  0  0  0  0
   11.8541  -11.0722   -0.8583 H   0  0  0  0  0
   13.4789  -10.5883   -1.3439 H   0  0  0  0  0
   12.4886  -11.9596   -3.1389 H   0  0  0  0  0
   11.0615  -10.9195   -3.2124 H   0  0  0  0  0
   12.6987   -7.9866   -4.5919 H   0  0  0  0  0
   11.1805   -8.7038   -4.0475 H   0  0  0  0  0
   13.5693   -7.9143   -2.3304 H   0  0  0  0  0
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   14.1124   -8.7917   -5.9001 H   0  0  0  0  0
   15.4134   -9.9461   -6.0123 H   0  0  0  0  0
   15.1161   -8.0326   -3.6349 H   0  0  0  0  0
   17.5618   -9.6205   -4.5554 H   0  0  0  0  0
   16.4822  -10.1355   -3.2663 H   0  0  0  0  0
   16.9411   -8.0261   -2.0183 H   0  0  0  0  0
   18.1368   -7.5654   -3.2358 H   0  0  0  0  0
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   18.2541  -10.1435   -1.5716 H   0  0  0  0  0
   17.9933   -7.3141   -0.2283 H   0  0  0  0  0
   19.3636   -7.5835    0.8208 H   0  0  0  0  0
   18.2001   -8.8974    0.5566 H   0  0  0  0  0
   20.2946  -10.2469   -0.0878 H   0  0  0  0  0
   21.2827   -9.6402   -1.4358 H   0  0  0  0  0
   21.2740   -8.7746    0.0913 H   0  0  0  0  0
   16.8710   -7.7212   -5.9461 H   0  0  0  0  0
   16.7251   -6.7085   -4.6845 H   0  0  0  0  0
    6.7771   -2.2183    6.3919 H   0  0  0  0  0
    8.1968   -2.5192    7.4123 H   0  0  0  0  0
    6.5803   -2.5203    8.1383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 52  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL205093

>  <PubChem CID>
10439868

>  <Formula>
C34H46Cl2N6O5S

>  <Molecular Weight>
721.739000

>  <IUPAC Name>
N-[1-[4-[(3S)-3-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC(C)(C)C(=O)N4CCN(CC4)C(=O)CC(CCCN(C)C)N)Cl)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC(C)(C)C(=O)N4CCN(CC4)C(=O)C[C@H](CCCN(C)C)N)Cl)C

>  <InChI Std. ID>
InChI=1S/C34H46Cl2N6O5S/c1-22-19-23(2)38-32-25(22)10-7-11-28(32)47-21-26-27(35)12-13-29(31(26)36)48(45,46)39-34(3,4)33(44)42-17-15-41(16-18-42)30(43)20-24(37)9-8-14-40(5)6/h7,10-13,19,24,39H,8-9,14-18,20-21,37H2,1-6H3/t24-/m0/s1

>  <InChI Key>
BYOMNESVGLGCIF-DEOSSOPVSA-N

