
 CHEMBL30821

 89 93  0  0  0  0  0  0  0  0999 V2000
    1.8607    1.9622   -0.1392 C   0  0  0  0  0
    2.9905    1.5579   -0.9628 N   0  0  0  0  0
    3.1869    2.1881   -2.2351 C   0  0  0  0  0
    2.0793    2.6939   -2.9388 C   0  0  0  0  0
    2.2119    3.2013   -4.2365 C   0  0  0  0  0
    3.4545    3.2158   -4.8594 C   0  0  0  0  0
    4.5753    2.7719   -4.1649 C   0  0  0  0  0
    4.4508    2.3013   -2.8461 C   0  0  0  0  0
    5.7064    2.0016   -2.0964 C   0  0  0  0  0
    5.9125    0.8911   -1.4663 N   0  0  0  0  0
    4.8298   -0.0856   -1.5035 C   0  0  0  0  0
    3.7169    0.4259   -0.5455 C   0  0  0  0  0
    3.4721   -0.1619    0.5159 O   0  0  0  0  0
    5.3773   -1.3432   -1.0411 N   0  0  0  0  0
    5.4653   -2.4181   -1.8914 C   0  0  0  0  0
    5.1176   -2.3428   -3.0628 O   0  0  0  0  0
    6.0133   -3.5252   -1.2771 N   0  0  0  0  0
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    6.3168   -6.3359   -3.7370 C   0  0  0  0  0
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    3.6151  -14.9590    0.9867 C   0  0  0  0  0
    2.2082  -14.4081    0.7464 C   0  0  0  0  0
    0.9589  -15.6603    1.1960 S   0  0  0  0  0
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    6.7875    3.0441   -2.0531 C   0  0  0  0  0
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    8.8518    4.9370   -1.9573 C   0  0  0  0  0
    9.1365    3.5849   -1.7731 C   0  0  0  0  0
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    1.7206    3.0468   -0.1936 H   0  0  0  0  0
    2.0303    1.7042    0.9107 H   0  0  0  0  0
    0.9606    1.4421   -0.4806 H   0  0  0  0  0
    1.0772    2.6537   -2.5195 H   0  0  0  0  0
    1.3340    3.5588   -4.7705 H   0  0  0  0  0
    3.5526    3.5809   -5.8790 H   0  0  0  0  0
    5.5485    2.8033   -4.6512 H   0  0  0  0  0
    4.4087   -0.2246   -2.5047 H   0  0  0  0  0
    5.3244   -1.4908   -0.0454 H   0  0  0  0  0
    6.2969   -3.4007   -0.3174 H   0  0  0  0  0
    5.5538   -4.3573   -3.8710 H   0  0  0  0  0
    6.0884   -6.5442   -4.7790 H   0  0  0  0  0
    7.1461   -8.2755   -3.3799 H   0  0  0  0  0
    7.1110   -5.5646   -0.0276 H   0  0  0  0  0
    8.5289   -7.6274   -0.0087 H   0  0  0  0  0
    8.5092   -8.7322   -1.3589 H   0  0  0  0  0
    6.7872  -10.2464   -1.6172 H   0  0  0  0  0
    4.9072  -11.4216   -0.9447 H   0  0  0  0  0
    4.7908  -10.4622    0.5330 H   0  0  0  0  0
    6.8080  -11.7473    1.4576 H   0  0  0  0  0
    6.7870  -12.7445    0.0116 H   0  0  0  0  0
    5.0032  -14.1558   -0.4154 H   0  0  0  0  0
    3.7733  -15.1569    2.0535 H   0  0  0  0  0
    3.7680  -15.8951    0.4381 H   0  0  0  0  0
    2.1070  -14.1450   -0.3109 H   0  0  0  0  0
    2.0424  -13.5025    1.3387 H   0  0  0  0  0
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   -1.8319  -12.5426   -0.7647 H   0  0  0  0  0
    0.9477  -16.7874   -2.1161 H   0  0  0  0  0
    2.2031  -17.5031   -2.9614 H   0  0  0  0  0
    1.2613  -16.3213   -5.9826 H   0  0  0  0  0
    1.4350  -17.8192   -5.2573 H   0  0  0  0  0
    5.4895    4.7644   -2.3533 H   0  0  0  0  0
    7.3157    6.4056   -2.3050 H   0  0  0  0  0
    9.6537    5.6703   -1.9229 H   0  0  0  0  0
   10.1584    3.2625   -1.5909 H   0  0  0  0  0
    8.3428    1.5886   -1.6718 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
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  6  7  1  0  0  0
  6 57  1  0  0  0
  7  8  2  0  0  0
  7 58  1  0  0  0
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  9 10  2  0  0  0
  9 46  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL30821

>  <PubChem CID>
44279861

>  <Formula>
C35H38N10O4S2

>  <Molecular Weight>
726.875000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)CC(=O)NCCC(=O)NCCSCC4=CSC(=N4)N=C(N)N)C5=CC=CC=C5

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)CC(=O)NCCC(=O)NCCSCC4=CSC(=N4)N=C(N)N)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C35H38N10O4S2/c1-45-27-13-6-5-12-26(27)30(23-9-3-2-4-10-23)42-31(32(45)48)43-34(49)40-24-11-7-8-22(18-24)19-29(47)38-15-14-28(46)39-16-17-50-20-25-21-51-35(41-25)44-33(36)37/h2-13,18,21,31H,14-17,19-20H2,1H3,(H,38,47)(H,39,46)(H2,40,43,49)(H4,36,37,41,44)/t31-/m0/s1

>  <InChI Key>
RURHWSRXSNDSQJ-HKBQPEDESA-N

