
 CHEMBL29888

 83 87  0  0  0  0  0  0  0  0999 V2000
    3.4742    1.5484   -6.7618 C   0  0  0  0  0
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    6.1227   10.2520   -0.0021 H   0  0  0  0  0
    3.7821   10.5936    2.0505 H   0  0  0  0  0
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    6.4747    7.2367    4.5271 H   0  0  0  0  0
    5.8113    6.7818    2.1931 H   0  0  0  0  0
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    3.7294   10.7212    6.3300 H   0  0  0  0  0
    2.1639   12.6422    5.3672 H   0  0  0  0  0
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    1.6860   14.2240    7.3451 H   0  0  0  0  0
    0.3667   14.5961    5.2964 H   0  0  0  0  0
    1.7138   15.3889    4.4901 H   0  0  0  0  0
    2.6081   17.7737    5.0400 H   0  0  0  0  0
    2.9776   17.2803    6.7025 H   0  0  0  0  0
    1.4130   20.2980    4.7541 H   0  0  0  0  0
    2.7108   18.8745    9.6543 H   0  0  0  0  0
    3.5541   19.1337   11.0727 H   0  0  0  0  0
    2.3944   22.2688   11.5508 H   0  0  0  0  0
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    0.3618    9.9703   -0.8981 H   0  0  0  0  0
   -0.1630    8.2892   -0.9976 H   0  0  0  0  0
    0.3774    9.1063   -2.4759 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL29888

>  <PubChem CID>
44280213

>  <Formula>
C33H35N9O4S2

>  <Molecular Weight>
685.822000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C33H35N9O4S2/c1-20-7-5-9-22(15-20)37-32(45)40-29-30(44)42(2)26-12-4-3-11-25(26)28(39-29)21-8-6-10-24(16-21)46-17-27(43)36-13-14-47-18-23-19-48-33(38-23)41-31(34)35/h3-12,15-16,19,29H,13-14,17-18H2,1-2H3,(H,36,43)(H2,37,40,45)(H4,34,35,38,41)

>  <InChI Key>
PUMVZQPDPMFSFN-UHFFFAOYSA-N

