
 CHEMBL285586

 93 97  0  0  0  0  0  0  0  0999 V2000
   10.0372    5.3407   -2.3489 C   0  0  0  0  0
    9.2898    5.2217   -3.6433 C   0  0  0  0  0
    8.1201    4.4577   -3.6948 C   0  0  0  0  0
    7.3466    4.3970   -4.8624 C   0  0  0  0  0
    7.8287    4.9781   -6.0325 C   0  0  0  0  0
    9.0100    5.7230   -5.9976 C   0  0  0  0  0
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    6.0518    3.8374   -4.8695 N   0  0  0  0  0
    5.0915    3.9585   -3.8869 C   0  0  0  0  0
    3.9884    3.4310   -4.0090 O   0  0  0  0  0
    5.4217    4.7798   -2.8600 N   0  0  0  0  0
    4.5432    5.1915   -1.8150 C   0  0  0  0  0
    4.3624    4.1158   -0.7084 C   0  0  0  0  0
    4.9765    3.0429   -0.7261 O   0  0  0  0  0
    3.4283    4.4151    0.3035 N   0  0  0  0  0
    2.7176    5.6582    0.3956 C   0  0  0  0  0
    1.4115    5.6765    0.9168 C   0  0  0  0  0
    0.6484    6.8505    0.9399 C   0  0  0  0  0
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    3.2584    6.8903   -0.0150 C   0  0  0  0  0
    4.6936    7.0431   -0.3671 C   0  0  0  0  0
    5.2887    6.3020   -1.2355 N   0  0  0  0  0
    5.5066    8.1060    0.3142 C   0  0  0  0  0
    5.1849    8.5561    1.6014 C   0  0  0  0  0
    5.9419    9.5564    2.2173 C   0  0  0  0  0
    7.0624   10.0712    1.5671 C   0  0  0  0  0
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    6.6366    8.6256   -0.3286 C   0  0  0  0  0
    5.5212    9.9101    3.4696 O   0  0  0  0  0
    5.7670   11.2487    3.8747 C   0  0  0  0  0
    7.0914   11.4999    4.6067 C   0  0  0  0  0
    7.9774   10.6591    4.7262 O   0  0  0  0  0
    7.2044   12.7809    5.1140 N   0  0  0  0  0
    8.4522   13.2649    5.6708 C   0  0  0  0  0
    8.2463   14.3421    6.7269 C   0  0  0  0  0
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    6.7539   15.5978    5.3291 O   0  0  0  0  0
    8.3061   16.8034    6.4121 N   0  0  0  0  0
    9.5706   17.0036    7.1028 C   0  0  0  0  0
    9.9617   18.4772    7.2297 C   0  0  0  0  0
   10.2145   19.2235    5.5811 S   0  0  0  0  0
   10.8169   20.8713    6.0812 C   0  0  0  0  0
    9.8322   21.6280    6.9123 C   0  0  0  0  0
   10.0605   22.1638    8.1641 C   0  0  0  0  0
    8.6564   22.9548    8.7345 S   0  0  0  0  0
    7.8159   22.5248    7.2858 C   0  0  0  0  0
    8.5519   21.8478    6.4221 N   0  0  0  0  0
    6.5221   22.9131    7.1600 N   0  0  0  0  0
    5.7651   22.2486    6.3553 C   0  0  0  0  0
    6.0356   21.1599    5.5914 N   0  0  0  0  0
    4.4655   22.5985    6.1932 N   0  0  0  0  0
    3.0740    3.3274    1.2049 C   0  0  0  0  0
   10.5547    4.4040   -2.1233 H   0  0  0  0  0
    9.3445    5.5723   -1.5314 H   0  0  0  0  0
   10.7760    6.1480   -2.3866 H   0  0  0  0  0
    7.7914    3.9342   -2.7961 H   0  0  0  0  0
    7.2562    4.9317   -6.9546 H   0  0  0  0  0
    9.3566    6.2285   -6.8959 H   0  0  0  0  0
   10.6263    6.4719   -4.7908 H   0  0  0  0  0
    5.6684    3.5138   -5.7471 H   0  0  0  0  0
    6.0982    5.4953   -3.0562 H   0  0  0  0  0
    3.5832    5.4747   -2.2617 H   0  0  0  0  0
    0.9349    4.7692    1.2779 H   0  0  0  0  0
   -0.3659    6.8279    1.3324 H   0  0  0  0  0
    0.5702    8.9433    0.4345 H   0  0  0  0  0
    2.8884    8.9966   -0.4029 H   0  0  0  0  0
    4.3489    8.1320    2.1512 H   0  0  0  0  0
    7.7087   10.8042    2.0391 H   0  0  0  0  0
    8.3016    9.9871   -0.1950 H   0  0  0  0  0
    6.9275    8.2629   -1.3121 H   0  0  0  0  0
    4.9656   11.5043    4.5785 H   0  0  0  0  0
    5.6768   11.9474    3.0327 H   0  0  0  0  0
    6.5362   13.4919    4.8206 H   0  0  0  0  0
    9.0474   13.6486    4.8336 H   0  0  0  0  0
    8.9998   12.4241    6.1099 H   0  0  0  0  0
    9.1977   14.5110    7.2350 H   0  0  0  0  0
    7.5222   14.0190    7.4832 H   0  0  0  0  0
    7.9362   17.5874    5.8813 H   0  0  0  0  0
   10.3444   16.4361    6.5724 H   0  0  0  0  0
    9.4708   16.5714    8.1047 H   0  0  0  0  0
   10.8915   18.5574    7.8017 H   0  0  0  0  0
    9.1718   19.0214    7.7564 H   0  0  0  0  0
   11.0275   21.4421    5.1705 H   0  0  0  0  0
   11.7671   20.7473    6.6117 H   0  0  0  0  0
   10.9631   22.1346    8.7576 H   0  0  0  0  0
    7.0444   21.0073    5.5145 H   0  0  0  0  0
    5.6238   21.2253    4.6682 H   0  0  0  0  0
    4.1868   23.2883    6.8838 H   0  0  0  0  0
    3.8461   21.7971    6.2054 H   0  0  0  0  0
    2.9360    3.7119    2.2207 H   0  0  0  0  0
    3.8560    2.5631    1.2462 H   0  0  0  0  0
    2.1570    2.8509    0.8461 H   0  0  0  0  0
  1  2  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 57  1  0  0  0
  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL285586

>  <PubChem CID>
44280215

>  <Formula>
C36H40N10O5S2

>  <Molecular Weight>
756.901000

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

>  <XlogP>
2.4

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

>  <InChI Std. ID>
InChI=1S/C36H40N10O5S2/c1-22-7-5-9-24(17-22)41-35(50)44-32-33(49)46(2)28-12-4-3-11-27(28)31(43-32)23-8-6-10-26(18-23)51-19-30(48)39-14-13-29(47)40-15-16-52-20-25-21-53-36(42-25)45-34(37)38/h3-12,17-18,21,32H,13-16,19-20H2,1-2H3,(H,39,48)(H,40,47)(H2,41,44,50)(H4,37,38,42,45)

>  <InChI Key>
ZDIJKBDHDJOKNO-UHFFFAOYSA-N

