
 CHEMBL1907654

 89 92  0  0  0  0  0  0  0  0999 V2000
    2.3623   12.0709   -0.6983 C   0  0  0  0  0
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M  CHG  2  47   1  49  -1
M  END

>  <Chemical Name>
CHEMBL1907654

>  <PubChem CID>
10930680

>  <Formula>
C32H40Cl2N8O5S2

>  <Molecular Weight>
751.743000

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

>  <XlogP>
5.8

>  <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=C3Cl)C4=CC=CC=C4Cl)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C32H40Cl2N8O5S2/c1-39(2)19-20-40(3)18-16-35-31(43)28-13-8-17-41(28)49(46,47)22-14-15-27(29(21-22)42(44)45)37-38-32(48)36-30(23-9-4-6-11-25(23)33)24-10-5-7-12-26(24)34/h4-7,9-12,14-15,21,28,30,37H,8,13,16-20H2,1-3H3,(H,35,43)(H2,36,38,48)/t28-/m0/s1

>  <InChI Key>
IAAWHIZCNPKLFR-NDEPHWFRSA-N

