
 CHEMBL48980

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.7614    2.3402   -1.6235 C   0  0  0  0  0
    3.8930    2.8394   -0.7280 C   0  0  0  0  0
    4.7790    3.8250   -1.3660 N   0  0  0  0  0
    4.0791    4.9935   -1.9272 C   0  0  0  0  0
    3.2728    5.8376   -0.9445 C   0  0  0  0  0
    5.8865    4.2417   -0.4695 C   0  0  0  0  0
    6.9301    3.1257   -0.1489 C   0  0  0  0  0
    7.6196    2.5888   -1.4090 C   0  0  0  0  0
    8.9740    3.2823   -1.4635 C   0  0  0  0  0
    9.0012    4.1995   -0.2527 C   0  0  0  0  0
    8.0376    3.6390    0.7142 N   0  0  0  0  0
    8.6200    2.5058    1.4958 C   0  0  0  0  0
    9.7743    2.9555    2.4244 C   0  0  0  0  0
   10.9115    3.0279    1.9351 O   0  0  0  0  0
    9.4654    3.3929    3.7221 N   0  0  0  0  0
   10.4866    3.8879    4.5960 C   0  0  0  0  0
   11.7673    3.2975    4.5913 C   0  0  0  0  0
   12.7886    3.7478    5.4327 C   0  0  0  0  0
   12.5558    4.8077    6.2971 C   0  0  0  0  0
   11.3015    5.4119    6.3145 C   0  0  0  0  0
   10.2637    4.9526    5.4782 C   0  0  0  0  0
    8.9909    5.6999    5.5588 C   0  0  0  0  0
    9.0015    6.8992    5.8341 O   0  0  0  0  0
    7.7896    5.0468    5.4977 N   0  0  0  0  0
    7.5438    3.6948    5.2336 C   0  0  0  0  0
    8.3411    2.8759    4.4247 C   0  0  0  0  0
    8.0485    1.5595    4.2356 N   0  0  0  0  0
    6.9370    1.0583    4.8154 C   0  0  0  0  0
    6.0658    1.8133    5.5724 C   0  0  0  0  0
    6.3708    3.1542    5.7723 C   0  0  0  0  0
    2.2513    1.4989   -1.1425 H   0  0  0  0  0
    3.1438    1.9914   -2.5883 H   0  0  0  0  0
    2.0105    3.1152   -1.8038 H   0  0  0  0  0
    4.4762    1.9515   -0.4626 H   0  0  0  0  0
    3.4710    3.2307    0.2054 H   0  0  0  0  0
    3.4184    4.6661   -2.7388 H   0  0  0  0  0
    4.8118    5.6418   -2.4255 H   0  0  0  0  0
    2.4725    5.2606   -0.4721 H   0  0  0  0  0
    2.8035    6.6728   -1.4753 H   0  0  0  0  0
    3.9063    6.2610   -0.1597 H   0  0  0  0  0
    5.4833    4.6311    0.4745 H   0  0  0  0  0
    6.4184    5.0740   -0.9481 H   0  0  0  0  0
    6.4002    2.3176    0.3669 H   0  0  0  0  0
    7.0505    2.7625   -2.3274 H   0  0  0  0  0
    7.7719    1.5057   -1.3233 H   0  0  0  0  0
    9.7767    2.5379   -1.4079 H   0  0  0  0  0
    9.1016    3.8441   -2.3943 H   0  0  0  0  0
   10.0116    4.3473    0.1347 H   0  0  0  0  0
    8.6573    5.1991   -0.5467 H   0  0  0  0  0
    9.0220    1.7180    0.8464 H   0  0  0  0  0
    7.8093    2.0421    2.0512 H   0  0  0  0  0
   11.9877    2.4512    3.9428 H   0  0  0  0  0
   13.7639    3.2674    5.4036 H   0  0  0  0  0
   13.3472    5.1680    6.9489 H   0  0  0  0  0
   11.1297    6.2518    6.9856 H   0  0  0  0  0
    7.0298    5.6186    5.8465 H   0  0  0  0  0
    6.7568    0.0014    4.6372 H   0  0  0  0  0
    5.1757    1.3693    6.0042 H   0  0  0  0  0
    5.7035    3.7620    6.3782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48980

>  <PubChem CID>
13578572

>  <Formula>
C23H29N5O2

>  <Molecular Weight>
407.518000

>  <IUPAC Name>
11-[2-[2-(diethylaminomethyl)pyrrolidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CC1CCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CCN(CC)CC1CCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H29N5O2/c1-3-26(4-2)15-17-9-8-14-27(17)16-21(29)28-20-12-6-5-10-18(20)23(30)25-19-11-7-13-24-22(19)28/h5-7,10-13,17H,3-4,8-9,14-16H2,1-2H3,(H,25,30)

>  <InChI Key>
DSXLEGJNZCFXQE-UHFFFAOYSA-N

