
 CHEMBL286908

 89 93  0  0  0  0  0  0  0  0999 V2000
    7.1552   -1.2399   -3.3825 C   0  0  0  0  0
    7.5952    0.1690   -3.1167 C   0  0  0  0  0
    6.8310    1.0134   -2.2967 C   0  0  0  0  0
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    6.3337    3.1838   -1.3681 N   0  0  0  0  0
    6.1755    4.5315   -1.6076 C   0  0  0  0  0
    6.7358    5.1665   -2.4947 O   0  0  0  0  0
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   10.1069    2.3394   -3.8852 H   0  0  0  0  0
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    4.8894    4.6257    0.0330 H   0  0  0  0  0
    5.2092    6.7917   -1.9616 H   0  0  0  0  0
    2.2119    9.2726   -3.9498 H   0  0  0  0  0
    3.6047   11.1171   -4.6208 H   0  0  0  0  0
    5.6544   11.7007   -3.3550 H   0  0  0  0  0
    6.2163   10.4621   -1.3020 H   0  0  0  0  0
    6.5188    8.1586    2.0113 H   0  0  0  0  0
    6.8939    9.6671    3.9363 H   0  0  0  0  0
    5.6628   11.8165    4.0955 H   0  0  0  0  0
    4.0352   12.4493    2.3331 H   0  0  0  0  0
    3.6278   10.9536    0.4237 H   0  0  0  0  0
    1.1021    6.2177   -2.5355 H   0  0  0  0  0
    1.2096    7.6634   -3.4641 H   0  0  0  0  0
    0.6592    6.5522   -0.1073 H   0  0  0  0  0
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   -6.2304    4.7896    7.2084 H   0  0  0  0  0
   -6.3805    4.7447    8.8775 H   0  0  0  0  0
   -9.7170    4.1272    8.8407 H   0  0  0  0  0
   -8.3357    3.3052    9.3092 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL286908

>  <PubChem CID>
44280714

>  <Formula>
C35H38N10O4S2

>  <Molecular Weight>
726.875000

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

>  <XlogP>
2.4

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

>  <InChI Std. ID>
InChI=1S/C35H38N10O4S2/c1-22-8-7-11-24(18-22)40-34(49)43-31-32(48)45(27-13-6-5-12-26(27)30(42-31)23-9-3-2-4-10-23)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)

>  <InChI Key>
RLQPQVFXNUEGBZ-UHFFFAOYSA-N

