
 BDBM233049

 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.4378   -0.3318   -0.5263 C   0  0  0  0  0
   -2.4576    1.1697   -0.2536 C   0  0  0  0  0
   -1.7067    1.5132    1.0358 C   0  0  0  0  0
   -0.3269    1.0061    1.0402 N   0  0  0  0  0
    0.5853    1.8656    0.2871 C   0  0  0  0  0
    1.5656    1.2998   -0.7373 C   0  0  0  0  0
    2.5778    0.2983   -0.1965 C   0  0  0  0  0
    2.0408   -1.0651   -0.0675 N   0  0  0  0  0
    1.0716   -1.1307    1.0442 C   0  0  0  0  0
   -0.3025   -0.4468    0.8222 C   0  0  0  0  0
   -1.0162   -0.8902   -0.4680 C   0  0  0  0  0
    3.1585   -2.0112    0.1732 C   0  0  0  0  0
    2.7879   -3.4748   -0.1097 C   0  0  0  0  0
    3.9289   -4.3559    0.0867 N   0  0  0  0  0
    4.8229   -4.7268   -0.8872 C   0  0  0  0  0
    5.7676   -5.5458   -0.3044 C   0  0  0  0  0
    5.4299   -5.6846    1.0683 C   0  0  0  0  0
    4.2758   -4.9335    1.2822 C   0  0  0  0  0
    3.6096   -4.7821    2.4453 N   0  0  0  0  0
    4.1739   -5.4671    3.4629 C   0  0  0  0  0
    5.3179   -6.2494    3.3936 C   0  0  0  0  0
    5.9754   -6.3674    2.1682 C   0  0  0  0  0
    3.3352   -5.3052    4.9562 Cl  0  0  0  0  0
   -2.8834   -0.5420   -1.5049 H   0  0  0  0  0
   -3.0566   -0.8429    0.2218 H   0  0  0  0  0
   -2.0117    1.7009   -1.1029 H   0  0  0  0  0
   -3.4957    1.5124   -0.1747 H   0  0  0  0  0
   -1.7242    2.5967    1.2070 H   0  0  0  0  0
   -2.2436    1.0794    1.8898 H   0  0  0  0  0
    0.0216    2.6456   -0.2429 H   0  0  0  0  0
    1.1718    2.4154    1.0350 H   0  0  0  0  0
    1.0375    0.8919   -1.6051 H   0  0  0  0  0
    2.1349    2.1527   -1.1334 H   0  0  0  0  0
    3.0136    0.6541    0.7462 H   0  0  0  0  0
    3.3973    0.2799   -0.9274 H   0  0  0  0  0
    0.8357   -2.1827    1.2449 H   0  0  0  0  0
    1.5218   -0.7544    1.9740 H   0  0  0  0  0
   -0.9107   -0.8583    1.6438 H   0  0  0  0  0
   -0.4725   -0.5697   -1.3604 H   0  0  0  0  0
   -1.0625   -1.9851   -0.5106 H   0  0  0  0  0
    3.5529   -1.8974    1.1921 H   0  0  0  0  0
    3.9902   -1.7647   -0.5015 H   0  0  0  0  0
    2.4538   -3.5977   -1.1467 H   0  0  0  0  0
    1.9840   -3.8386    0.5375 H   0  0  0  0  0
    4.7193   -4.3762   -1.9060 H   0  0  0  0  0
    6.6090   -5.9964   -0.8137 H   0  0  0  0  0
    5.6963   -6.7607    4.2716 H   0  0  0  0  0
    6.8737   -6.9675    2.0696 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
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  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
M  END

>  <Chemical Name>
BDBM233049

>  <PubChem CID>
46239153

>  <Formula>
C18H25ClN4

>  <Molecular Weight>
332.876000

>  <IUPAC Name>
2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCN2CCCN(CC2C1)CCN3C=CC4=C3N=C(C=C4)Cl

>  <Isomeric SMILES>
C1CCN2CCCN(CC2C1)CCN3C=CC4=C3N=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C18H25ClN4/c19-17-6-5-15-7-11-23(18(15)20-17)13-12-21-8-3-10-22-9-2-1-4-16(22)14-21/h5-7,11,16H,1-4,8-10,12-14H2

>  <InChI Key>
AWQHCBYVKMKDBQ-UHFFFAOYSA-N

