
 CHEMBL425069

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.6776    3.0706   -1.4563 C   0  0  0  0  0
    2.7950    3.0568   -0.5123 N   0  0  0  0  0
    2.9170    1.7477    0.1653 C   0  0  0  0  0
    3.4268    0.5858   -0.7138 C   0  0  0  0  0
    4.6872    0.9307   -1.4172 N   0  0  0  0  0
    4.5930    2.2334   -2.1234 C   0  0  0  0  0
    4.0750    3.3474   -1.1903 C   0  0  0  0  0
    5.3523   -0.1189   -2.0795 C   0  0  0  0  0
    4.7728   -1.2794   -2.1391 N   0  0  0  0  0
    5.2628   -2.3902   -2.8337 C   0  0  0  0  0
    5.7847   -2.3382   -4.1492 C   0  0  0  0  0
    5.9720   -3.5679   -4.8212 C   0  0  0  0  0
    5.7323   -4.7947   -4.1892 C   0  0  0  0  0
    5.2794   -4.8189   -2.8786 C   0  0  0  0  0
    5.0262   -3.6283   -2.2122 C   0  0  0  0  0
    5.0019   -6.3234   -2.0923 Cl  0  0  0  0  0
    6.1649   -1.0757   -4.7342 N   0  0  0  0  0
    7.0039   -0.1809   -3.9924 C   0  0  0  0  0
    8.1873    0.3651   -4.5377 C   0  0  0  0  0
    9.0500    1.1639   -3.7797 C   0  0  0  0  0
    8.7623    1.4295   -2.4479 C   0  0  0  0  0
    7.5870    0.9348   -1.8925 C   0  0  0  0  0
    6.6978    0.1679   -2.6684 C   0  0  0  0  0
    6.4690   -1.1294   -6.1009 N   0  0  0  0  0
    5.9571   -0.1795   -6.9710 C   0  0  0  0  0
    5.1977    0.7380   -6.6866 O   0  0  0  0  0
    6.4121   -0.3785   -8.3714 C   0  0  0  0  0
    6.2118   -1.6220   -8.9940 C   0  0  0  0  0
    6.7534   -1.8751  -10.2546 C   0  0  0  0  0
    7.4596   -0.8774  -10.9204 C   0  0  0  0  0
    7.6237    0.3767  -10.3286 C   0  0  0  0  0
    7.0886    0.6439   -9.0598 C   0  0  0  0  0
    7.2758    1.8448   -8.4264 O   0  0  0  0  0
    7.3188    2.9883   -9.2787 C   0  0  0  0  0
    5.5597   -2.6729   -8.3990 O   0  0  0  0  0
    4.1566   -2.4139   -8.2696 C   0  0  0  0  0
    1.5944    4.0552   -1.9300 H   0  0  0  0  0
    0.7333    2.8969   -0.9292 H   0  0  0  0  0
    1.7641    2.3211   -2.2494 H   0  0  0  0  0
    1.9562    1.4705    0.6167 H   0  0  0  0  0
    3.6113    1.8736    1.0068 H   0  0  0  0  0
    3.5944   -0.2785   -0.0591 H   0  0  0  0  0
    2.6599    0.3053   -1.4463 H   0  0  0  0  0
    5.5682    2.5557   -2.4999 H   0  0  0  0  0
    3.9386    2.1241   -2.9963 H   0  0  0  0  0
    4.8309    3.5292   -0.4142 H   0  0  0  0  0
    3.9966    4.2874   -1.7501 H   0  0  0  0  0
    6.3294   -3.6079   -5.8446 H   0  0  0  0  0
    5.9085   -5.7228   -4.7272 H   0  0  0  0  0
    4.6159   -3.6407   -1.2056 H   0  0  0  0  0
    8.4695    0.1724   -5.5684 H   0  0  0  0  0
    9.9488    1.5706   -4.2362 H   0  0  0  0  0
    9.4333    2.0423   -1.8526 H   0  0  0  0  0
    7.3345    1.1756   -0.8625 H   0  0  0  0  0
    7.1783   -1.7906   -6.3873 H   0  0  0  0  0
    6.6255   -2.8516  -10.7152 H   0  0  0  0  0
    7.8892   -1.0776  -11.8994 H   0  0  0  0  0
    8.2012    1.1248  -10.8649 H   0  0  0  0  0
    6.6234    2.9085  -10.1230 H   0  0  0  0  0
    8.3406    3.1518   -9.6365 H   0  0  0  0  0
    7.0224    3.8610   -8.6895 H   0  0  0  0  0
    3.6496   -3.3788   -8.1783 H   0  0  0  0  0
    3.7500   -1.8971   -9.1463 H   0  0  0  0  0
    3.9452   -1.8444   -7.3604 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 23  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 50  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 35  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL425069

>  <PubChem CID>
44415569

>  <Formula>
C27H28ClN5O3

>  <Molecular Weight>
506.003000

>  <IUPAC Name>
N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,6-dimethoxybenzamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)C5=C(C=CC=C5OC)OC

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)C5=C(C=CC=C5OC)OC

>  <InChI Std. ID>
InChI=1S/C27H28ClN5O3/c1-31-13-15-32(16-14-31)26-19-7-4-5-8-21(19)33(22-12-11-18(28)17-20(22)29-26)30-27(34)25-23(35-2)9-6-10-24(25)36-3/h4-12,17H,13-16H2,1-3H3,(H,30,34)

>  <InChI Key>
ADLYXAHODXNVQT-UHFFFAOYSA-N

