
 CHEMBL2112221

 89 93  0  0  0  0  0  0  0  0999 V2000
   17.4995    1.2646    2.3345 C   0  0  0  0  0
   17.1970    1.4352    0.9116 N   0  0  0  0  0
   17.0127    0.1181    0.2905 C   0  0  0  0  0
   15.9750    2.2474    0.6989 C   0  0  0  0  0
   16.0730    3.7049    1.2219 C   0  0  0  0  0
   14.8815    4.5511    0.9557 N   0  0  0  0  0
   13.6838    3.9911    1.5923 C   0  0  0  0  0
   15.1451    5.9241    1.4390 C   0  0  0  0  0
   14.0495    6.9734    1.1530 C   0  0  0  0  0
   13.8275    7.1873   -0.2629 N   0  0  0  0  0
   12.7057    6.7523   -0.9322 C   0  0  0  0  0
   11.7620    6.1927   -0.3928 O   0  0  0  0  0
   12.6981    7.1481   -2.3225 C   0  0  0  0  0
   13.0165    8.4038   -2.8300 C   0  0  0  0  0
   12.7712    8.4090   -4.2216 C   0  0  0  0  0
   12.3152    7.1543   -4.5528 C   0  0  0  0  0
   12.2965    6.3949   -3.4060 N   0  0  0  0  0
   11.6757    4.7971   -3.3975 S   0  0  0  0  0
   11.9340    4.3082   -4.7417 O   0  0  0  0  0
   12.1992    4.1239   -2.2339 O   0  0  0  0  0
    9.9133    4.9672   -3.2468 C   0  0  0  0  0
    9.0828    4.0824   -3.9398 C   0  0  0  0  0
    7.6786    4.2274   -3.8598 C   0  0  0  0  0
    7.0825    5.2618   -3.0969 C   0  0  0  0  0
    7.9649    6.1133   -2.4006 C   0  0  0  0  0
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    5.6766    5.3664   -2.8887 N   0  0  0  0  0
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    3.8984    7.0320   -2.7920 C   0  0  0  0  0
    3.3806    8.3317   -1.8724 S   0  0  0  0  0
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    1.7652    6.6068   -4.0624 C   0  0  0  0  0
    1.7355    7.6616   -5.1709 C   0  0  0  0  0
    2.8150    7.8774   -6.0459 C   0  0  0  0  0
    2.7528    8.8625   -7.0333 C   0  0  0  0  0
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    6.8513    3.2884   -4.6356 N   0  0  0  0  0
    5.6455    3.5557   -4.7757 O   0  0  0  0  0
    7.4077    2.2985   -5.1272 O   0  0  0  0  0
   17.8030    2.2130    2.7881 H   0  0  0  0  0
   18.3484    0.5848    2.4719 H   0  0  0  0  0
   16.6470    0.8638    2.8949 H   0  0  0  0  0
   17.9113   -0.4973    0.4142 H   0  0  0  0  0
   16.8488    0.2189   -0.7878 H   0  0  0  0  0
   16.1634   -0.4258    0.7208 H   0  0  0  0  0
   15.1267    1.7337    1.1654 H   0  0  0  0  0
   15.7713    2.2990   -0.3789 H   0  0  0  0  0
   16.9429    4.1663    0.7360 H   0  0  0  0  0
   16.2698    3.7007    2.3005 H   0  0  0  0  0
   13.4352    3.0087    1.1813 H   0  0  0  0  0
   12.7978    4.6013    1.4036 H   0  0  0  0  0
   13.8068    3.8958    2.6773 H   0  0  0  0  0
   16.0632    6.2858    0.9561 H   0  0  0  0  0
   15.3386    5.9144    2.5197 H   0  0  0  0  0
   14.3817    7.9376    1.5542 H   0  0  0  0  0
   13.1098    6.7275    1.6570 H   0  0  0  0  0
   14.5922    7.5600   -0.8077 H   0  0  0  0  0
   13.3442    9.2498   -2.2377 H   0  0  0  0  0
   12.8960    9.2411   -4.9039 H   0  0  0  0  0
   12.0146    6.7405   -5.5055 H   0  0  0  0  0
    9.5292    3.2894   -4.5406 H   0  0  0  0  0
    7.5963    6.8993   -1.7457 H   0  0  0  0  0
    9.9570    6.6799   -1.9117 H   0  0  0  0  0
    5.1345    4.8458   -3.5853 H   0  0  0  0  0
    5.6313    7.1310   -1.8369 H   0  0  0  0  0
    3.6628    5.7648   -4.3533 H   0  0  0  0  0
    1.3102    7.0262   -3.1601 H   0  0  0  0  0
    3.7237    7.2879   -5.9720 H   0  0  0  0  0
    3.5995    9.0186   -7.6967 H   0  0  0  0  0
    1.5633   10.4103   -7.9374 H   0  0  0  0  0
   -0.3762   10.0310   -6.4636 H   0  0  0  0  0
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   -0.4103    8.1852   -3.4361 H   0  0  0  0  0
   -1.5729    6.8510   -5.9424 H   0  0  0  0  0
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   -2.2590    4.4016   -5.2889 H   0  0  0  0  0
   -1.2308    2.1776   -5.1353 H   0  0  0  0  0
    1.1516    1.9562   -4.4860 H   0  0  0  0  0
    2.4875    3.9283   -3.9988 H   0  0  0  0  0
  1  2  1  0  0  0
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  7 60  1  0  0  0
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 47 48  2  0  0  0
M  CHG  2  47   1  49  -1
M  END

>  <Chemical Name>
CHEMBL2112221

>  <PubChem CID>
11136263

>  <Formula>
C34H40N8O5S2

>  <Molecular Weight>
704.865000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)CCN(C)CCNC(=O)C1=CC=CN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC3C4=CC=CC=C4CCC5=CC=CC=C35)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CCN(C)CCNC(=O)C1=CC=CN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC3C4=CC=CC=C4CCC5=CC=CC=C35)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C34H40N8O5S2/c1-39(2)21-22-40(3)20-18-35-33(43)30-13-8-19-41(30)49(46,47)26-16-17-29(31(23-26)42(44)45)37-38-34(48)36-32-27-11-6-4-9-24(27)14-15-25-10-5-7-12-28(25)32/h4-13,16-17,19,23,32,37H,14-15,18,20-22H2,1-3H3,(H,35,43)(H2,36,38,48)

>  <InChI Key>
QGTPDQUKWCFOHH-UHFFFAOYSA-N

