
 CHEMBL308468

 89 92  0  0  0  0  0  0  0  0999 V2000
    2.4790   12.4491    0.9230 C   0  0  0  0  0
    3.8374   12.0144    0.5742 N   0  0  0  0  0
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    8.9332    5.9438    1.4190 H   0  0  0  0  0
   11.3104    6.0270   -1.3613 H   0  0  0  0  0
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   11.8536    7.6260    0.2428 H   0  0  0  0  0
   13.4471    5.8087    0.4366 H   0  0  0  0  0
   13.0104    6.1255    2.1279 H   0  0  0  0  0
   12.7209    3.6428    1.2455 H   0  0  0  0  0
   11.3419    4.3327    2.1067 H   0  0  0  0  0
    9.7040    1.2877   -1.3807 H   0  0  0  0  0
    8.8862    4.5879   -4.9885 H   0  0  0  0  0
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    4.8643   10.5543   -4.1700 H   0  0  0  0  0
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    2.9463    9.9170   -7.9538 H   0  0  0  0  0
    4.0398    7.7383   -8.1654 H   0  0  0  0  0
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M  CHG  2  45   1  47  -1
M  END

>  <Chemical Name>
CHEMBL308468

>  <PubChem CID>
23154891

>  <Formula>
C32H42N8O5S2

>  <Molecular Weight>
682.859000

>  <IUPAC Name>
1-[4-[2-(benzhydrylcarbamothioyl)hydrazinyl]-3-nitrophenyl]sulfonyl-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]pyrrolidine-2-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)

>  <InChI Key>
ZIBIVIRBYMBEHZ-UHFFFAOYSA-N

