
 CHEMBL601929

 79 84  0  0  0  0  0  0  0  0999 V2000
    9.4858    4.9330    8.9812 C   0  0  0  0  0
    9.1323    3.9903    7.9146 N   0  0  0  0  0
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    8.1002    1.7091    7.6302 C   0  0  0  0  0
    9.0244    2.6246    8.4588 C   0  0  0  0  0
    7.7098    0.4234    5.5119 C   0  0  0  0  0
    6.1506   -0.0436    6.0128 S   0  0  0  0  0
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    6.6964   -0.0821    2.2470 C   0  0  0  0  0
    6.9063    1.1052    2.0419 O   0  0  0  0  0
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    8.0588   -2.6949    5.3736 H   0  0  0  0  0
    7.6617   -2.6572    2.3814 H   0  0  0  0  0
    6.4391   -2.6420    3.6780 H   0  0  0  0  0
    5.4611   -1.6523    1.8720 H   0  0  0  0  0
    5.5915   -1.0593   -0.5698 H   0  0  0  0  0
    5.7958    0.6113   -0.0633 H   0  0  0  0  0
    3.4648   -2.3352    0.2874 H   0  0  0  0  0
    1.3889    2.1657    0.3287 H   0  0  0  0  0
    3.8259    1.9529    0.2700 H   0  0  0  0  0
   -2.7676    1.3133    0.9486 H   0  0  0  0  0
   -3.0362    0.1315   -0.3284 H   0  0  0  0  0
   -5.1716    1.0201   -1.7747 H   0  0  0  0  0
   -5.9357    3.4632   -2.6676 H   0  0  0  0  0
   -4.0804    5.2224   -1.7494 H   0  0  0  0  0
   -1.7385    3.6909    0.5807 H   0  0  0  0  0
   -1.9419    5.0765   -0.5044 H   0  0  0  0  0
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    1.0325    4.3436   -4.0465 H   0  0  0  0  0
    1.3831    1.8920   -4.1640 H   0  0  0  0  0
    0.3202    0.3994   -2.5217 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL601929

>  <PubChem CID>
45103786

>  <Formula>
C32H37ClN6O2S

>  <Molecular Weight>
605.198000

>  <IUPAC Name>
(2S)-N-[[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]methyl]-2-(4-methyl-1,4-diazepane-1-carbothioyl)pyrrolidine-1-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCCN(CC1)C(=S)C2CCCN2C(=O)NCC3=CC(=C(C=C3)C(=O)N4CC5=CC=CN5CC6=CC=CC=C64)Cl

>  <Isomeric SMILES>
CN1CCCN(CC1)C(=S)[C@@H]2CCCN2C(=O)NCC3=CC(=C(C=C3)C(=O)N4CC5=CC=CN5CC6=CC=CC=C64)Cl

>  <InChI Std. ID>
InChI=1S/C32H37ClN6O2S/c1-35-13-6-15-36(18-17-35)31(42)29-10-5-16-38(29)32(41)34-20-23-11-12-26(27(33)19-23)30(40)39-22-25-8-4-14-37(25)21-24-7-2-3-9-28(24)39/h2-4,7-9,11-12,14,19,29H,5-6,10,13,15-18,20-22H2,1H3,(H,34,41)/t29-/m0/s1

>  <InChI Key>
CQQCQRQIFMWQMH-LJAQVGFWSA-N

