
 CHEMBL103529

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.4301   -2.2679    2.0463 C   0  0  0  0  0
    1.6718   -2.3076    2.9239 C   0  0  0  0  0
    1.9806   -0.9187    3.4769 C   0  0  0  0  0
    2.1605    0.0879    2.4175 N   0  0  0  0  0
    2.3696    1.4100    3.0446 C   0  0  0  0  0
    2.5652    2.5403    2.0328 C   0  0  0  0  0
    1.4783    2.5349    0.9615 C   0  0  0  0  0
    1.3226    1.1386    0.3257 C   0  0  0  0  0
    1.0222    0.1305    1.4738 C   0  0  0  0  0
    0.6373   -1.2589    0.9247 C   0  0  0  0  0
    2.5671    0.7528   -0.5143 C   0  0  0  0  0
    2.6688    1.5884   -1.7937 C   0  0  0  0  0
    3.2267    2.6904   -1.7112 O   0  0  0  0  0
    1.9412    1.1490   -2.9139 N   0  0  0  0  0
    1.8018    1.9731   -4.0819 C   0  0  0  0  0
    2.8326    2.8578   -4.4562 C   0  0  0  0  0
    2.6794    3.7672   -5.5050 C   0  0  0  0  0
    1.4812    3.8221   -6.2001 C   0  0  0  0  0
    0.4500    2.9507   -5.8574 C   0  0  0  0  0
    0.6097    2.0078   -4.8266 C   0  0  0  0  0
   -0.5094    1.2103   -4.5598 N   0  0  0  0  0
   -0.5800   -0.0225   -3.9781 C   0  0  0  0  0
   -1.6789   -0.5531   -3.8208 O   0  0  0  0  0
    0.6355   -0.7912   -3.6855 C   0  0  0  0  0
    1.8030   -0.2407   -3.1797 C   0  0  0  0  0
    2.8837   -1.0221   -2.8908 N   0  0  0  0  0
    2.7983   -2.3557   -3.0856 C   0  0  0  0  0
    1.6669   -2.9807   -3.5623 C   0  0  0  0  0
    0.5690   -2.1832   -3.8631 C   0  0  0  0  0
   -0.4443   -1.9878    2.6462 H   0  0  0  0  0
    0.2318   -3.2603    1.6273 H   0  0  0  0  0
    2.5268   -2.6770    2.3435 H   0  0  0  0  0
    1.5185   -3.0092    3.7515 H   0  0  0  0  0
    2.9002   -0.9855    4.0712 H   0  0  0  0  0
    1.1737   -0.6219    4.1600 H   0  0  0  0  0
    3.2581    1.3739    3.6873 H   0  0  0  0  0
    1.5175    1.6626    3.6900 H   0  0  0  0  0
    3.5545    2.4558    1.5691 H   0  0  0  0  0
    2.5550    3.5034    2.5567 H   0  0  0  0  0
    1.6894    3.2992    0.2074 H   0  0  0  0  0
    0.5247    2.8234    1.4234 H   0  0  0  0  0
    0.4496    1.1729   -0.3397 H   0  0  0  0  0
    0.1374    0.4962    2.0179 H   0  0  0  0  0
   -0.2837   -1.1786    0.3345 H   0  0  0  0  0
    1.4062   -1.6580    0.2569 H   0  0  0  0  0
    2.5526   -0.3078   -0.7386 H   0  0  0  0  0
    3.5007    0.8964    0.0392 H   0  0  0  0  0
    3.7887    2.8515   -3.9358 H   0  0  0  0  0
    3.4946    4.4404   -5.7596 H   0  0  0  0  0
    1.3487    4.5400   -7.0054 H   0  0  0  0  0
   -0.4805    3.0072   -6.4180 H   0  0  0  0  0
   -1.3995    1.4999   -4.9494 H   0  0  0  0  0
    3.6905   -2.9209   -2.8297 H   0  0  0  0  0
    1.6347   -4.0566   -3.6931 H   0  0  0  0  0
   -0.3436   -2.6469   -4.2321 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL103529

>  <PubChem CID>
44333819

>  <Formula>
C23H26N4O2

>  <Molecular Weight>
390.487000

>  <IUPAC Name>
11-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl)acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN2CCCC(C2C1)CC(=O)N3C4=CC=CC=C4NC(=O)C5=C3N=CC=C5

>  <Isomeric SMILES>
C1CCN2CCCC(C2C1)CC(=O)N3C4=CC=CC=C4NC(=O)C5=C3N=CC=C5

>  <InChI Std. ID>
InChI=1S/C23H26N4O2/c28-21(15-16-7-6-14-26-13-4-3-10-19(16)26)27-20-11-2-1-9-18(20)25-23(29)17-8-5-12-24-22(17)27/h1-2,5,8-9,11-12,16,19H,3-4,6-7,10,13-15H2,(H,25,29)

>  <InChI Key>
BZSHUIFWUVAHTJ-UHFFFAOYSA-N

