
 CHEMBL1907656

 93 97  0  0  0  0  0  0  0  0999 V2000
   14.7480   15.4269   -0.3919 C   0  0  0  0  0
   14.0617   14.2853   -1.0087 N   0  0  0  0  0
   14.0490   14.4527   -2.4620 C   0  0  0  0  0
   14.7148   13.0193   -0.5943 C   0  0  0  0  0
   13.9589   11.7333   -1.0408 C   0  0  0  0  0
   14.5292   10.4380   -0.5715 N   0  0  0  0  0
   14.5555   10.3665    0.8904 C   0  0  0  0  0
   13.7393    9.3207   -1.1597 C   0  0  0  0  0
   14.1891    7.8830   -0.7910 C   0  0  0  0  0
   13.3624    6.8597   -1.4314 N   0  0  0  0  0
   13.7897    6.1711   -2.5502 C   0  0  0  0  0
   14.8940    6.3686   -3.0560 O   0  0  0  0  0
   12.7765    5.1544   -3.1188 C   0  0  0  0  0
   13.0858    4.8228   -4.5915 C   0  0  0  0  0
   13.0405    3.3093   -4.6755 C   0  0  0  0  0
   13.5314    2.8795   -3.3075 C   0  0  0  0  0
   12.9120    3.8558   -2.3966 N   0  0  0  0  0
   11.7140    3.3860   -1.3168 S   0  0  0  0  0
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   10.3894    1.7235   -3.0830 C   0  0  0  0  0
    9.3065    1.3709   -3.9054 C   0  0  0  0  0
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    6.3258    1.6268   -9.2125 C   0  0  0  0  0
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    9.7725    0.5991   -6.0134 O   0  0  0  0  0
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   14.7220   15.3517    0.7018 H   0  0  0  0  0
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   13.9650   11.7105   -2.1366 H   0  0  0  0  0
   12.9106   11.8138   -0.7235 H   0  0  0  0  0
   15.1888   11.1494    1.3179 H   0  0  0  0  0
   15.0091    9.4328    1.2341 H   0  0  0  0  0
   13.5533   10.4507    1.3248 H   0  0  0  0  0
   13.7898    9.4060   -2.2529 H   0  0  0  0  0
   12.6810    9.4308   -0.8874 H   0  0  0  0  0
   14.0944    7.7072    0.2836 H   0  0  0  0  0
   15.2387    7.7418   -1.0686 H   0  0  0  0  0
   12.5562    6.4978   -0.9255 H   0  0  0  0  0
   11.7622    5.5633   -3.0378 H   0  0  0  0  0
   14.0727    5.1727   -4.9116 H   0  0  0  0  0
   12.3537    5.2852   -5.2638 H   0  0  0  0  0
   12.0101    2.9863   -4.8520 H   0  0  0  0  0
   13.6550    2.9111   -5.4888 H   0  0  0  0  0
   13.2869    1.8412   -3.0777 H   0  0  0  0  0
   14.6220    2.9744   -3.2326 H   0  0  0  0  0
   11.2719    1.0912   -3.0553 H   0  0  0  0  0
    7.1466    3.8539   -3.1077 H   0  0  0  0  0
    9.0662    4.5663   -1.7552 H   0  0  0  0  0
    6.1125    2.2481   -4.3897 H   0  0  0  0  0
    7.0048   -0.2492   -3.8893 H   0  0  0  0  0
    5.8190    1.5268   -6.5462 H   0  0  0  0  0
    4.3635   -0.7795   -7.7678 H   0  0  0  0  0
    6.3786   -0.4936   -8.9572 H   0  0  0  0  0
    5.0677    0.0659   -9.9721 H   0  0  0  0  0
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    5.7014    4.9269   -9.8083 H   0  0  0  0  0
    3.7751    3.6965  -10.1124 H   0  0  0  0  0
    3.9582    2.0582  -10.6691 H   0  0  0  0  0
    1.7177    3.7315   -9.2183 H   0  0  0  0  0
    0.0107    2.9916   -7.6245 H   0  0  0  0  0
    0.4351    1.0286   -6.1673 H   0  0  0  0  0
    2.5801   -0.1575   -6.3019 H   0  0  0  0  0
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M  CHG  2  47   1  49  -1
M  END

>  <Chemical Name>
CHEMBL1907656

>  <PubChem CID>
57393602

>  <Formula>
C34H44N8O5S2

>  <Molecular Weight>
708.897000

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

>  <XlogP>
4.8

>  <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)NC3CC4=CC=CC=C4CC5=CC=CC=C35)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC3CC4=CC=CC=C4CC5=CC=CC=C35)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C34H44N8O5S2/c1-39(2)19-20-40(3)18-16-35-33(43)31-13-8-17-41(31)49(46,47)27-14-15-29(32(23-27)42(44)45)37-38-34(48)36-30-22-25-10-5-4-9-24(25)21-26-11-6-7-12-28(26)30/h4-7,9-12,14-15,23,30-31,37H,8,13,16-22H2,1-3H3,(H,35,43)(H2,36,38,48)/t30?,31-/m0/s1

>  <InChI Key>
UREJLBKDINLTDV-FLDQDSGZSA-N

