
 CHEMBL31726

 96100  0  0  0  0  0  0  0  0999 V2000
    7.6461   14.6105   -0.2924 C   0  0  0  0  0
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    3.6370   11.0707   -2.5700 H   0  0  0  0  0
    4.7528    9.0104   -2.6218 H   0  0  0  0  0
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    6.8899    4.5270    2.1785 H   0  0  0  0  0
   10.5148    6.4561    3.4381 H   0  0  0  0  0
    9.9935    8.3822    2.0320 H   0  0  0  0  0
    7.9003    8.4787    0.7414 H   0  0  0  0  0
    9.9638    5.3250    5.1558 H   0  0  0  0  0
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    8.0264    2.5380    5.0188 H   0  0  0  0  0
    7.3965    2.2184    7.4289 H   0  0  0  0  0
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    6.8591    0.3526    5.9295 H   0  0  0  0  0
    7.3938   -0.2469    7.4965 H   0  0  0  0  0
    9.1359   -0.0690    4.9776 H   0  0  0  0  0
    8.3168   -1.5256    5.5673 H   0  0  0  0  0
   11.7409   -1.8724    6.7943 H   0  0  0  0  0
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   10.2334   -2.7584    4.6568 H   0  0  0  0  0
   13.2268   -2.0315    4.5712 H   0  0  0  0  0
   12.3728   -3.0270    3.3655 H   0  0  0  0  0
   15.0420   -3.8356    5.2030 H   0  0  0  0  0
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   15.9681   -3.4714    2.7223 H   0  0  0  0  0
   11.9612   -6.8215    2.8474 H   0  0  0  0  0
   11.1312   -8.2233    2.5010 H   0  0  0  0  0
   12.2602   -8.5505   -0.6428 H   0  0  0  0  0
   10.7715   -8.3620    0.1015 H   0  0  0  0  0
    4.5144    3.3535   -2.3654 H   0  0  0  0  0
    4.6535    4.6118   -3.5918 H   0  0  0  0  0
    3.0634    4.2898   -2.8764 H   0  0  0  0  0
  1  2  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  1 57  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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  4  5  2  0  0  0
  4  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL31726

>  <PubChem CID>
44280214

>  <Formula>
C37H42N10O5S2

>  <Molecular Weight>
770.928000

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

>  <XlogP>
2.7

>  <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)NCCCC(=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)NCCCC(=O)NCCSCC5=CSC(=N5)N=C(N)N)C

>  <InChI Std. ID>
InChI=1S/C37H42N10O5S2/c1-23-8-5-10-25(18-23)42-36(51)45-33-34(50)47(2)29-13-4-3-12-28(29)32(44-33)24-9-6-11-27(19-24)52-20-31(49)40-15-7-14-30(48)41-16-17-53-21-26-22-54-37(43-26)46-35(38)39/h3-6,8-13,18-19,22,33H,7,14-17,20-21H2,1-2H3,(H,40,49)(H,41,48)(H2,42,45,51)(H4,38,39,43,46)

>  <InChI Key>
YHFQPSCSFUPBHC-UHFFFAOYSA-N

