
 CHEMBL299532

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.7416    0.9873   -0.6326 C   0  0  0  0  0
    0.2854    1.2905   -0.4021 C   0  0  0  0  0
   -0.1567    2.6098   -0.2348 C   0  0  0  0  0
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   -0.6596    0.2510   -0.4377 C   0  0  0  0  0
   -0.1975   -1.0572   -0.7353 N   0  0  0  0  0
    0.5133   -1.7313    0.3618 C   0  0  0  0  0
    1.7565   -1.0565    0.8666 C   0  0  0  0  0
    2.5958   -1.5095    1.8747 C   0  0  0  0  0
    3.6501   -0.5838    2.0237 C   0  0  0  0  0
    3.4358    0.4218    1.1122 C   0  0  0  0  0
    2.2801    0.1383    0.4216 N   0  0  0  0  0
   -0.7701   -1.8906   -1.7161 C   0  0  0  0  0
   -0.6088   -3.1147   -1.6948 O   0  0  0  0  0
   -1.5704   -1.3567   -2.8632 C   0  0  0  0  0
   -1.5607   -0.0497   -3.3276 C   0  0  0  0  0
   -2.3537    0.4259   -4.3278 N   0  0  0  0  0
   -3.1377   -0.4599   -4.9738 C   0  0  0  0  0
   -3.1633   -1.8050   -4.6387 C   0  0  0  0  0
   -2.3824   -2.2494   -3.5690 C   0  0  0  0  0
   -3.9370    0.1024   -5.9692 N   0  0  0  0  0
   -4.6152   -0.5727   -6.9515 C   0  0  0  0  0
   -4.5428   -1.7673   -7.2205 O   0  0  0  0  0
   -5.4673    0.2694   -7.8096 C   0  0  0  0  0
   -5.0703    0.4412   -9.1427 C   0  0  0  0  0
   -5.8730    1.1730  -10.0174 C   0  0  0  0  0
   -7.0739    1.7210   -9.5670 C   0  0  0  0  0
   -7.4739    1.5423   -8.2402 C   0  0  0  0  0
   -6.6728    0.8138   -7.3559 C   0  0  0  0  0
   -7.3062    0.5713   -5.5838 Br  0  0  0  0  0
    1.8955    0.4685   -1.5861 H   0  0  0  0  0
    2.3339    1.9087   -0.6602 H   0  0  0  0  0
    0.5520    3.4350   -0.2350 H   0  0  0  0  0
   -1.8545    3.9100    0.0265 H   0  0  0  0  0
   -3.5042    2.0598    0.0327 H   0  0  0  0  0
   -2.7561   -0.2750   -0.2584 H   0  0  0  0  0
    0.7989   -2.7455    0.0601 H   0  0  0  0  0
   -0.2005   -1.8458    1.1891 H   0  0  0  0  0
    2.4595   -2.4240    2.4388 H   0  0  0  0  0
    4.4781   -0.6438    2.7176 H   0  0  0  0  0
    4.0105    1.3132    0.9007 H   0  0  0  0  0
   -0.9020    0.7081   -2.9217 H   0  0  0  0  0
   -3.7958   -2.5168   -5.1563 H   0  0  0  0  0
   -2.4162   -3.3024   -3.2960 H   0  0  0  0  0
   -3.9247    1.1130   -5.9669 H   0  0  0  0  0
   -4.1468   -0.0089   -9.5018 H   0  0  0  0  0
   -5.5713    1.3018  -11.0545 H   0  0  0  0  0
   -7.7084    2.2766  -10.2541 H   0  0  0  0  0
   -8.4227    1.9610   -7.9116 H   0  0  0  0  0
  1 14  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 30 31  2  0  0  0
 30 51  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL299532

>  <PubChem CID>
18917497

>  <Formula>
C25H19BrN4O2

>  <Molecular Weight>
487.357000

>  <IUPAC Name>
2-bromo-N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)pyridin-2-yl]benzamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CN=C(C=C4)NC(=O)C5=CC=CC=C5Br

>  <Isomeric SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CN=C(C=C4)NC(=O)C5=CC=CC=C5Br

>  <InChI Std. ID>
InChI=1S/C25H19BrN4O2/c26-21-9-3-2-8-20(21)24(31)28-23-12-11-17(14-27-23)25(32)30-16-19-7-5-13-29(19)15-18-6-1-4-10-22(18)30/h1-14H,15-16H2,(H,27,28,31)

>  <InChI Key>
FVUQSOHHXAGXSN-UHFFFAOYSA-N

