
 CHEMBL1907651

 92 95  0  0  0  0  0  0  0  0999 V2000
    9.0142   -0.3781   -8.3220 C   0  0  0  0  0
    8.4781    0.4494   -7.2353 N   0  0  0  0  0
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    8.1331    4.8555   -1.9219 H   0  0  0  0  0
   10.4891    5.7453   -2.3058 H   0  0  0  0  0
   12.3508    6.4381   -0.5702 H   0  0  0  0  0
    9.9878    8.2562   -1.0908 H   0  0  0  0  0
   11.4815    8.0754   -2.0203 H   0  0  0  0  0
   12.7550    9.3272   -0.3950 H   0  0  0  0  0
   11.2337   10.2387   -0.4622 H   0  0  0  0  0
   12.0359    9.3915    1.9278 H   0  0  0  0  0
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   17.5649   -4.8978    1.5571 H   0  0  0  0  0
   15.8145   -4.6703   -0.1836 H   0  0  0  0  0
   13.8391   -3.2731    0.2093 H   0  0  0  0  0
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M  CHG  2  46   1  48  -1
M  END

>  <Chemical Name>
CHEMBL1907651

>  <PubChem CID>
11050762

>  <Formula>
C33H44N8O5S2

>  <Molecular Weight>
696.886000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C)CCCN(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)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=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/C33H44N8O5S2/c1-38(2)20-11-21-39(3)23-19-34-32(42)29-16-10-22-40(29)48(45,46)27-17-18-28(30(24-27)41(43)44)36-37-33(47)35-31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-18,24,29,31,36H,10-11,16,19-23H2,1-3H3,(H,34,42)(H2,35,37,47)/t29-/m0/s1

>  <InChI Key>
NCQYCLWXZYBTGA-LJAQVGFWSA-N

