
 CHEMBL30656

 90 94  0  0  0  0  0  0  0  0999 V2000
    8.7752    0.3623   -4.0566 C   0  0  0  0  0
    8.3533    1.4293   -3.0915 C   0  0  0  0  0
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    7.9488    5.1022   -3.0669 N   0  0  0  0  0
    7.0301    6.0975   -2.8446 C   0  0  0  0  0
    7.2813    7.2580   -3.1558 O   0  0  0  0  0
    5.8359    5.6858   -2.3583 N   0  0  0  0  0
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    3.5497    4.4787   -2.2422 O   0  0  0  0  0
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    2.1342    7.6345   -1.1169 C   0  0  0  0  0
    0.8780    8.2392   -1.3466 C   0  0  0  0  0
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    6.4223    9.3452    3.5418 C   0  0  0  0  0
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    6.7971   12.2706    4.7921 O   0  0  0  0  0
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    7.0373   13.2954    7.3812 C   0  0  0  0  0
    6.5868   14.7589    7.3039 C   0  0  0  0  0
    5.4094   15.0840    7.1858 O   0  0  0  0  0
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    7.4532   17.0888    7.6534 C   0  0  0  0  0
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    6.6642   19.5872    6.8052 S   0  0  0  0  0
    5.2800   20.0699    5.7235 C   0  0  0  0  0
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    6.3124   19.7693    1.8661 S   0  0  0  0  0
    5.2403   18.5403    2.4392 C   0  0  0  0  0
    4.9210   18.6541    3.7163 N   0  0  0  0  0
    4.8358   17.5849    1.5654 N   0  0  0  0  0
    4.8258   16.3693    1.9951 C   0  0  0  0  0
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    4.4759   15.3504    1.1709 N   0  0  0  0  0
    1.1031    5.4169   -1.6484 C   0  0  0  0  0
    9.5258    0.7391   -4.7590 H   0  0  0  0  0
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    9.2148   -0.4885   -3.5277 H   0  0  0  0  0
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    7.6377    0.0324   -1.6005 H   0  0  0  0  0
    8.6694    5.3713   -3.7225 H   0  0  0  0  0
    5.5829    4.7143   -2.4859 H   0  0  0  0  0
    4.6408    7.3536   -2.6817 H   0  0  0  0  0
    0.0321    7.6710   -1.7271 H   0  0  0  0  0
   -0.3208   10.0315   -1.3328 H   0  0  0  0  0
    1.5592   11.4826   -0.6163 H   0  0  0  0  0
    3.7624   10.5010   -0.1630 H   0  0  0  0  0
    3.3946    9.5724    2.0393 H   0  0  0  0  0
    7.0034    9.7310    4.3700 H   0  0  0  0  0
    8.0667    8.1293    2.8629 H   0  0  0  0  0
    6.8953    7.3102    0.8788 H   0  0  0  0  0
    5.0855    9.9742    5.8565 H   0  0  0  0  0
    3.9418   11.3025    5.8705 H   0  0  0  0  0
    5.1443   12.3766    7.4616 H   0  0  0  0  0
    7.9540   13.1541    6.8003 H   0  0  0  0  0
    7.2390   13.0681    8.4333 H   0  0  0  0  0
    8.5399   15.2808    7.6912 H   0  0  0  0  0
    8.4626   17.5115    7.5780 H   0  0  0  0  0
    7.1026   17.2413    8.6809 H   0  0  0  0  0
    5.4787   17.4984    6.8582 H   0  0  0  0  0
    6.7698   17.4684    5.6344 H   0  0  0  0  0
    5.1245   21.1483    5.8373 H   0  0  0  0  0
    4.3643   19.5783    6.0684 H   0  0  0  0  0
    6.9694   21.3289    3.6386 H   0  0  0  0  0
    5.1662   16.5890    3.9326 H   0  0  0  0  0
    4.5918   15.0850    3.4974 H   0  0  0  0  0
    4.4157   15.6720    0.2102 H   0  0  0  0  0
    5.1116   14.5641    1.2518 H   0  0  0  0  0
    0.3972    5.5777   -0.8296 H   0  0  0  0  0
    1.3444    4.3499   -1.6617 H   0  0  0  0  0
    0.6443    5.6618   -2.6138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL30656

>  <PubChem CID>
9896825

>  <Formula>
C35H38N10O5S2

>  <Molecular Weight>
742.874000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C35H38N10O5S2/c1-21-7-5-9-23(15-21)40-34(49)43-31-32(48)45(2)27-12-4-3-11-26(27)30(42-31)22-8-6-10-25(16-22)50-18-29(47)39-17-28(46)38-13-14-51-19-24-20-52-35(41-24)44-33(36)37/h3-12,15-16,20,31H,13-14,17-19H2,1-2H3,(H,38,46)(H,39,47)(H2,40,43,49)(H4,36,37,41,44)

>  <InChI Key>
SQOFWEYFVZRPBW-UHFFFAOYSA-N

