
 CHEMBL2112283

 96100  0  0  0  0  0  0  0  0999 V2000
    8.1881    3.5048   -8.1751 C   0  0  0  0  0
    7.5296    4.3537   -7.1774 N   0  0  0  0  0
    6.4511    3.6016   -6.5316 C   0  0  0  0  0
    8.5267    4.8394   -6.2027 C   0  0  0  0  0
    7.9693    5.9256   -5.2737 C   0  0  0  0  0
    8.9965    6.3958   -4.2330 C   0  0  0  0  0
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   10.9514    8.5533   -5.9632 H   0  0  0  0  0
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   10.9018    5.5623   -2.3876 H   0  0  0  0  0
   13.2422    7.3409   -2.0068 H   0  0  0  0  0
   13.9012    5.8367    1.1669 H   0  0  0  0  0
   15.0918    7.1896   -0.9314 H   0  0  0  0  0
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   13.9692    5.3353    4.2998 H   0  0  0  0  0
    9.5141    3.9049    2.6916 H   0  0  0  0  0
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   11.2121    1.4598    4.8896 H   0  0  0  0  0
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    6.3365   -0.6300    4.8035 H   0  0  0  0  0
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    3.1822    1.3879    6.8382 H   0  0  0  0  0
    3.3031    3.2334    5.2316 H   0  0  0  0  0
    4.2729    4.3591    3.5735 H   0  0  0  0  0
    4.4472    3.2942    2.1881 H   0  0  0  0  0
    6.9150    4.0642    3.8805 H   0  0  0  0  0
    6.1951    5.2388    2.7970 H   0  0  0  0  0
    7.3101    5.4555    0.8672 H   0  0  0  0  0
    8.4983    4.5665   -1.0867 H   0  0  0  0  0
    8.8731    2.1266   -1.3005 H   0  0  0  0  0
    8.0617    0.5973    0.4272 H   0  0  0  0  0
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M  CHG  2  48   1  50  -1
M  END

>  <Chemical Name>
CHEMBL2112283

>  <PubChem CID>
9987299

>  <Formula>
C35H46N8O6S

>  <Molecular Weight>
706.863000

>  <IUPAC Name>
(2S)-1-[4-[2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-ylcarbamoyl)hydrazinyl]-3-nitrophenyl]sulfonyl-N-[2-[3-(dimethylamino)propyl-methylamino]ethyl]pyrrolidine-2-carboxamide

>  <XlogP>
4.6

>  <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(=O)NC3C4=CC=CC=C4CCC5=CC=CC=C35)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=O)NC3C4=CC=CC=C4CCC5=CC=CC=C35)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C35H46N8O6S/c1-40(2)20-9-21-41(3)23-19-36-34(44)31-14-8-22-42(31)50(48,49)27-17-18-30(32(24-27)43(46)47)38-39-35(45)37-33-28-12-6-4-10-25(28)15-16-26-11-5-7-13-29(26)33/h4-7,10-13,17-18,24,31,33,38H,8-9,14-16,19-23H2,1-3H3,(H,36,44)(H2,37,39,45)/t31-/m0/s1

>  <InChI Key>
NSKPGTTUWOXHBF-HKBQPEDESA-N

