
 CHEMBL43601

 78 81  0  0  0  0  0  0  0  0999 V2000
   12.5902    9.0232   -6.3710 C   0  0  0  0  0
   13.8748    9.0981   -5.5569 C   0  0  0  0  0
   14.3625    7.7358   -5.0486 C   0  0  0  0  0
   13.3676    7.0537   -4.0934 C   0  0  0  0  0
   13.8458    5.8031   -3.4627 N   0  0  0  0  0
   14.3555    4.8379   -4.4500 C   0  0  0  0  0
   14.8131    3.4656   -3.9325 C   0  0  0  0  0
   15.9506    3.5250   -2.9133 C   0  0  0  0  0
   16.3781    2.1225   -2.5027 C   0  0  0  0  0
   12.8184    5.2565   -2.5362 C   0  0  0  0  0
   11.5363    4.7201   -3.2000 C   0  0  0  0  0
   10.4743    4.1704   -2.2033 C   0  0  0  0  0
    9.2045    3.7526   -2.9777 C   0  0  0  0  0
    9.4131    2.4824   -3.7982 C   0  0  0  0  0
   10.0412    1.3709   -2.9639 C   0  0  0  0  0
   11.2466    1.8595   -2.1562 C   0  0  0  0  0
   10.9864    3.0692   -1.3513 N   0  0  0  0  0
   10.0986    2.7230   -0.1997 C   0  0  0  0  0
   10.0122    3.8047    0.9094 C   0  0  0  0  0
   10.2030    5.0001    0.6735 O   0  0  0  0  0
    9.7845    3.3062    2.2132 N   0  0  0  0  0
    9.8916    4.1595    3.3482 C   0  0  0  0  0
    9.2946    5.4339    3.3293 C   0  0  0  0  0
    9.4006    6.3003    4.4195 C   0  0  0  0  0
   10.1241    5.9163    5.5414 C   0  0  0  0  0
   10.7285    4.6610    5.5731 C   0  0  0  0  0
   10.6005    3.7721    4.4893 C   0  0  0  0  0
   11.3033    2.4778    4.6117 C   0  0  0  0  0
   12.3429    2.4084    5.2637 O   0  0  0  0  0
   10.7323    1.3202    4.1525 N   0  0  0  0  0
    9.5620    1.1495    3.4062 C   0  0  0  0  0
    8.8987   -0.0777    3.5536 C   0  0  0  0  0
    7.7190   -0.3383    2.8572 C   0  0  0  0  0
    7.2046    0.6169    1.9883 C   0  0  0  0  0
    7.8859    1.8203    1.7972 C   0  0  0  0  0
    9.0820    2.0942    2.4861 C   0  0  0  0  0
   12.3582   10.0037   -6.7992 H   0  0  0  0  0
   11.7389    8.7266   -5.7512 H   0  0  0  0  0
   12.6851    8.3082   -7.1946 H   0  0  0  0  0
   13.7318    9.7825   -4.7132 H   0  0  0  0  0
   14.6597    9.5316   -6.1884 H   0  0  0  0  0
   15.3232    7.8768   -4.5388 H   0  0  0  0  0
   14.5484    7.0998   -5.9221 H   0  0  0  0  0
   12.4467    6.8597   -4.6515 H   0  0  0  0  0
   13.1233    7.7693   -3.2980 H   0  0  0  0  0
   15.2330    5.2728   -4.9432 H   0  0  0  0  0
   13.6065    4.6729   -5.2348 H   0  0  0  0  0
   15.1488    2.8803   -4.7987 H   0  0  0  0  0
   13.9686    2.9153   -3.5115 H   0  0  0  0  0
   15.6405    4.0774   -2.0202 H   0  0  0  0  0
   16.8099    4.0532   -3.3416 H   0  0  0  0  0
   15.5438    1.5749   -2.0517 H   0  0  0  0  0
   17.1899    2.1689   -1.7706 H   0  0  0  0  0
   16.7326    1.5521   -3.3676 H   0  0  0  0  0
   12.5471    6.0408   -1.8170 H   0  0  0  0  0
   13.2777    4.4717   -1.9258 H   0  0  0  0  0
   11.7971    3.9579   -3.9397 H   0  0  0  0  0
   11.0569    5.5308   -3.7611 H   0  0  0  0  0
   10.2013    5.0296   -1.5856 H   0  0  0  0  0
    8.8834    4.5652   -3.6407 H   0  0  0  0  0
    8.3751    3.5976   -2.2773 H   0  0  0  0  0
    8.4542    2.1438   -4.2063 H   0  0  0  0  0
   10.0553    2.7002   -4.6594 H   0  0  0  0  0
    9.2863    0.9514   -2.2889 H   0  0  0  0  0
   10.3542    0.5548   -3.6257 H   0  0  0  0  0
   11.6095    1.0483   -1.5125 H   0  0  0  0  0
   12.0769    2.0517   -2.8411 H   0  0  0  0  0
   10.5222    1.8274    0.2721 H   0  0  0  0  0
    9.0876    2.4866   -0.5375 H   0  0  0  0  0
    8.7244    5.7646    2.4639 H   0  0  0  0  0
    8.9279    7.2787    4.3821 H   0  0  0  0  0
   10.2278    6.5934    6.3854 H   0  0  0  0  0
   11.3086    4.3726    6.4484 H   0  0  0  0  0
   11.1672    0.5003    4.5582 H   0  0  0  0  0
    9.2758   -0.8322    4.2416 H   0  0  0  0  0
    7.1958   -1.2803    3.0050 H   0  0  0  0  0
    6.2729    0.4268    1.4608 H   0  0  0  0  0
    7.4510    2.5588    1.1266 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  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 59  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 13 61  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 14 63  1  0  0  0
 15 16  1  0  0  0
 15 64  1  0  0  0
 15 65  1  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 16 67  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 68  1  0  0  0
 18 69  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 70  1  0  0  0
 24 25  2  0  0  0
 24 71  1  0  0  0
 25 26  1  0  0  0
 25 72  1  0  0  0
 26 27  2  0  0  0
 26 73  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 74  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 75  1  0  0  0
 33 34  2  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 35 36  2  0  0  0
 35 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43601

>  <PubChem CID>
10390881

>  <Formula>
C30H42N4O2

>  <Molecular Weight>
490.692000

>  <IUPAC Name>
11-[2-[2-[2-(dibutylamino)ethyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN(CCCC)CCC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=CC=CC=C42

>  <Isomeric SMILES>
CCCCN(CCCC)CCC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=CC=CC=C42

>  <InChI Std. ID>
InChI=1S/C30H42N4O2/c1-3-5-19-32(20-6-4-2)22-18-24-13-11-12-21-33(24)23-29(35)34-27-16-9-7-14-25(27)30(36)31-26-15-8-10-17-28(26)34/h7-10,14-17,24H,3-6,11-13,18-23H2,1-2H3,(H,31,36)

>  <InChI Key>
BKNMWNIKIDNCEX-UHFFFAOYSA-N

