
 CHEMBL1907652

 95 98  0  0  0  0  0  0  0  0999 V2000
   18.0860    4.3773    7.1704 C   0  0  0  0  0
   18.2831    3.1290    7.8917 N   0  0  0  0  0
   18.8829    2.1055    7.0442 C   0  0  0  0  0
   17.1324    2.6516    8.6673 C   0  0  0  0  0
   15.9313    1.9877    7.9618 C   0  0  0  0  0
   15.1111    2.9674    7.1185 C   0  0  0  0  0
   13.9746    2.3857    6.3762 N   0  0  0  0  0
   12.9685    1.8243    7.2849 C   0  0  0  0  0
   13.3338    3.3970    5.5013 C   0  0  0  0  0
   14.2473    3.8958    4.3710 C   0  0  0  0  0
   13.5557    4.9287    3.4853 C   0  0  0  0  0
   14.4971    5.4481    2.5031 N   0  0  0  0  0
   14.2392    5.4408    1.1494 C   0  0  0  0  0
   13.1465    5.0911    0.7012 O   0  0  0  0  0
   15.3753    5.9651    0.2318 C   0  0  0  0  0
   16.8033    5.6482    0.6547 C   0  0  0  0  0
   16.9967    4.2132    0.2089 C   0  0  0  0  0
   16.1500    4.0748   -1.0527 C   0  0  0  0  0
   15.2368    5.2543   -1.0774 N   0  0  0  0  0
   15.3488    6.1843   -2.4828 S   0  0  0  0  0
   16.6400    6.8324   -2.4519 O   0  0  0  0  0
   14.9467    5.3709   -3.6105 O   0  0  0  0  0
   14.1111    7.4353   -2.2582 C   0  0  0  0  0
   12.7776    7.0722   -2.0933 C   0  0  0  0  0
   11.8255    8.0843   -1.8745 C   0  0  0  0  0
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   11.1999   10.4650   -1.7112 N   0  0  0  0  0
   11.6443   11.7813   -1.7776 N   0  0  0  0  0
   11.3057   12.7006   -0.8119 C   0  0  0  0  0
   10.7794   12.3299    0.7306 S   0  0  0  0  0
   11.4690   14.0152   -1.1425 N   0  0  0  0  0
   11.4776   14.5951   -2.4842 C   0  0  0  0  0
   10.0710   14.6916   -3.0662 C   0  0  0  0  0
    8.9424   14.9611   -2.2716 C   0  0  0  0  0
    7.6613   14.9765   -2.8286 C   0  0  0  0  0
    7.4870   14.7304   -4.1880 C   0  0  0  0  0
    8.5943   14.4824   -4.9951 C   0  0  0  0  0
    9.8760   14.4703   -4.4416 C   0  0  0  0  0
   12.3138   15.8634   -2.5052 C   0  0  0  0  0
   11.7775   17.1457   -2.3425 C   0  0  0  0  0
   12.6099   18.2693   -2.3641 C   0  0  0  0  0
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   10.4263    7.6796   -1.7359 N   0  0  0  0  0
    9.7045    8.3434   -0.9744 O   0  0  0  0  0
   10.0487    6.6955   -2.3881 O   0  0  0  0  0
   19.0545    4.8573    6.9912 H   0  0  0  0  0
   17.4869    5.0900    7.7485 H   0  0  0  0  0
   17.6170    4.2401    6.1919 H   0  0  0  0  0
   19.8097    2.4769    6.5921 H   0  0  0  0  0
   18.2170    1.7911    6.2336 H   0  0  0  0  0
   19.1547    1.2247    7.6356 H   0  0  0  0  0
   16.7631    3.4722    9.2968 H   0  0  0  0  0
   17.5231    1.9157    9.3832 H   0  0  0  0  0
   15.2982    1.5640    8.7505 H   0  0  0  0  0
   16.2665    1.1428    7.3492 H   0  0  0  0  0
   15.7999    3.3642    6.3806 H   0  0  0  0  0
   14.7750    3.8043    7.7435 H   0  0  0  0  0
   12.5804    2.5740    7.9836 H   0  0  0  0  0
   13.3740    0.9862    7.8601 H   0  0  0  0  0
   12.1238    1.4127    6.7198 H   0  0  0  0  0
   12.9824    4.2483    6.0993 H   0  0  0  0  0
   12.4482    2.9493    5.0315 H   0  0  0  0  0
   14.5798    3.0473    3.7596 H   0  0  0  0  0
   15.1500    4.3669    4.7736 H   0  0  0  0  0
   13.2223    5.7835    4.0828 H   0  0  0  0  0
   12.6810    4.4913    2.9939 H   0  0  0  0  0
   15.3134    5.9260    2.8576 H   0  0  0  0  0
   15.2316    7.0465    0.1537 H   0  0  0  0  0
   17.0121    5.7803    1.7180 H   0  0  0  0  0
   17.4987    6.2976    0.1078 H   0  0  0  0  0
   18.0512    3.9870    0.0177 H   0  0  0  0  0
   16.6446    3.5212    0.9820 H   0  0  0  0  0
   16.7914    4.0326   -1.9382 H   0  0  0  0  0
   15.5563    3.1554   -1.0245 H   0  0  0  0  0
   12.4885    6.0230   -2.1258 H   0  0  0  0  0
   13.8844   10.8014   -1.9863 H   0  0  0  0  0
   15.5462    9.0589   -2.3579 H   0  0  0  0  0
   10.4757   10.2755   -1.0030 H   0  0  0  0  0
   11.8349   12.0744   -2.7259 H   0  0  0  0  0
   11.2191   14.6577   -0.3993 H   0  0  0  0  0
   12.0086   13.8922   -3.1367 H   0  0  0  0  0
    9.0424   15.1418   -1.2040 H   0  0  0  0  0
    6.7967   15.1669   -2.1971 H   0  0  0  0  0
    6.4884   14.7274   -4.6168 H   0  0  0  0  0
    8.4580   14.2887   -6.0563 H   0  0  0  0  0
   10.7240   14.2679   -5.0931 H   0  0  0  0  0
   10.7093   17.2923   -2.2065 H   0  0  0  0  0
   12.1821   19.2618   -2.2456 H   0  0  0  0  0
   14.6273   19.0019   -2.5564 H   0  0  0  0  0
   15.6105   16.7397   -2.8149 H   0  0  0  0  0
   14.1619   14.7515   -2.7671 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  2  47   1  49  -1
M  END

>  <Chemical Name>
CHEMBL1907652

>  <PubChem CID>
10996140

>  <Formula>
C34H46N8O5S2

>  <Molecular Weight>
710.913000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C)CCCN(C)CCCNC(=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)CCCNC(=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/C34H46N8O5S2/c1-39(2)21-12-23-40(3)22-11-20-35-33(43)30-17-10-24-41(30)49(46,47)28-18-19-29(31(25-28)42(44)45)37-38-34(48)36-32(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-9,13-16,18-19,25,30,32,37H,10-12,17,20-24H2,1-3H3,(H,35,43)(H2,36,38,48)/t30-/m0/s1

>  <InChI Key>
KEHHOOLKJYHAPT-PMERELPUSA-N

