
 CHEMBL281082

 86 90  0  0  0  0  0  0  0  0999 V2000
   12.8990    3.7872   -0.8608 C   0  0  0  0  0
   11.6808    3.0172   -0.4482 C   0  0  0  0  0
   10.4452    3.6735   -0.3702 C   0  0  0  0  0
    9.2796    2.9803   -0.0433 C   0  0  0  0  0
    9.3652    1.6160    0.2493 C   0  0  0  0  0
   10.5872    0.9453    0.1566 C   0  0  0  0  0
   11.7396    1.6417   -0.2048 C   0  0  0  0  0
    8.0023    3.5737   -0.0265 N   0  0  0  0  0
    7.6606    4.8064   -0.5363 C   0  0  0  0  0
    8.4276    5.6260   -1.0264 O   0  0  0  0  0
    6.3080    5.0226   -0.4889 N   0  0  0  0  0
    5.7612    6.2632   -0.9639 C   0  0  0  0  0
    4.2819    6.1164   -1.3608 C   0  0  0  0  0
    3.6884    5.0314   -1.2500 O   0  0  0  0  0
    3.6728    7.2188   -1.9798 N   0  0  0  0  0
    4.3660    8.4458   -2.2894 C   0  0  0  0  0
    4.0033    9.1625   -3.4484 C   0  0  0  0  0
    4.7088   10.2951   -3.8694 C   0  0  0  0  0
    5.8072   10.7392   -3.1500 C   0  0  0  0  0
    6.1666   10.0811   -1.9795 C   0  0  0  0  0
    5.4267    8.9748   -1.5166 C   0  0  0  0  0
    5.7714    8.4511   -0.1556 C   0  0  0  0  0
    5.8500    7.2019    0.1366 N   0  0  0  0  0
    6.0927    9.4167    0.9485 C   0  0  0  0  0
    5.4783   10.6694    1.0545 C   0  0  0  0  0
    5.8718   11.5543    2.0622 C   0  0  0  0  0
    6.8612   11.1860    2.9749 C   0  0  0  0  0
    7.4573    9.9294    2.8897 C   0  0  0  0  0
    7.0738    9.0464    1.8806 C   0  0  0  0  0
    2.3083    7.0112   -2.4834 C   0  0  0  0  0
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    1.6244    6.7854   -4.7942 O   0  0  0  0  0
    2.8917    5.0899   -3.9095 N   0  0  0  0  0
    2.7960    4.2555   -5.0979 C   0  0  0  0  0
    3.9000    3.2049   -5.2892 C   0  0  0  0  0
    4.0299    2.5991   -6.3523 O   0  0  0  0  0
    4.6616    2.9057   -4.1807 N   0  0  0  0  0
    5.6154    1.8090   -4.1970 C   0  0  0  0  0
    6.5444    1.8202   -2.9831 C   0  0  0  0  0
    5.6371    1.7949   -1.3830 S   0  0  0  0  0
    5.0282    0.0859   -1.3564 C   0  0  0  0  0
    6.1223   -0.9184   -1.2203 C   0  0  0  0  0
    6.7616   -1.2893   -0.0537 C   0  0  0  0  0
    7.8761   -2.5463   -0.3657 S   0  0  0  0  0
    7.4302   -2.5343   -2.0366 C   0  0  0  0  0
    6.5399   -1.6083   -2.3501 N   0  0  0  0  0
    7.9779   -3.4740   -2.8469 N   0  0  0  0  0
    8.0804   -3.2109   -4.1040 C   0  0  0  0  0
    7.7735   -2.0831   -4.7924 N   0  0  0  0  0
    8.5739   -4.1412   -4.9574 N   0  0  0  0  0
   12.8975    4.7819   -0.4019 H   0  0  0  0  0
   12.9177    3.8992   -1.9493 H   0  0  0  0  0
   13.8153    3.2813   -0.5413 H   0  0  0  0  0
   10.4214    4.7398   -0.5744 H   0  0  0  0  0
    8.4808    1.0508    0.5241 H   0  0  0  0  0
   10.6377   -0.1227    0.3519 H   0  0  0  0  0
   12.6822    1.1072   -0.2932 H   0  0  0  0  0
    7.2257    2.9687    0.1984 H   0  0  0  0  0
    5.6694    4.3410   -0.1097 H   0  0  0  0  0
    6.3409    6.5639   -1.8459 H   0  0  0  0  0
    3.1911    8.8408   -4.0954 H   0  0  0  0  0
    4.4103   10.8095   -4.7808 H   0  0  0  0  0
    6.3763   11.6004   -3.4914 H   0  0  0  0  0
    7.0270   10.4472   -1.4215 H   0  0  0  0  0
    4.7004   10.9744    0.3605 H   0  0  0  0  0
    5.4078   12.5347    2.1360 H   0  0  0  0  0
    7.1673   11.8776    3.7561 H   0  0  0  0  0
    8.2248    9.6365    3.6015 H   0  0  0  0  0
    7.5562    8.0725    1.8112 H   0  0  0  0  0
    1.7747    7.9669   -2.5337 H   0  0  0  0  0
    1.7483    6.3868   -1.7763 H   0  0  0  0  0
    3.0750    4.6552   -3.0080 H   0  0  0  0  0
    2.7926    4.8996   -5.9841 H   0  0  0  0  0
    1.8379    3.7280   -5.0451 H   0  0  0  0  0
    4.3919    3.2708   -3.2763 H   0  0  0  0  0
    6.2090    1.8831   -5.1159 H   0  0  0  0  0
    5.0493    0.8734   -4.2587 H   0  0  0  0  0
    7.1297    2.7467   -2.9951 H   0  0  0  0  0
    7.2591    0.9937   -3.0287 H   0  0  0  0  0
    4.4220   -0.1090   -2.2450 H   0  0  0  0  0
    4.3578    0.0011   -0.4941 H   0  0  0  0  0
    6.6187   -0.9051    0.9463 H   0  0  0  0  0
    7.1874   -1.4626   -4.2336 H   0  0  0  0  0
    7.3296   -2.2824   -5.6810 H   0  0  0  0  0
    8.9597   -4.9313   -4.4501 H   0  0  0  0  0
    9.2493   -3.7562   -5.6065 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
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  4  8  1  0  0  0
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  6  7  2  0  0  0
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  8  9  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
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 50 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL281082

>  <PubChem CID>
44279808

>  <Formula>
C34H36N10O4S2

>  <Molecular Weight>
712.848000

>  <IUPAC Name>
N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]acetamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCC(=O)NCCSCC5=CSC(=N5)N=C(N)N

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCC(=O)NCCSCC5=CSC(=N5)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C34H36N10O4S2/c1-21-8-7-11-23(16-21)39-33(48)42-30-31(47)44(26-13-6-5-12-25(26)29(41-30)22-9-3-2-4-10-22)18-28(46)38-17-27(45)37-14-15-49-19-24-20-50-34(40-24)43-32(35)36/h2-13,16,20,30H,14-15,17-19H2,1H3,(H,37,45)(H,38,46)(H2,39,42,48)(H4,35,36,40,43)

>  <InChI Key>
HTNVOFNARQMQGV-UHFFFAOYSA-N

