
 CHEMBL294919

 65 68  0  0  0  0  0  0  0  0999 V2000
    2.6292    2.5639    0.4873 C   0  0  0  0  0
    3.4670    3.1240   -0.6577 C   0  0  0  0  0
    4.8848    3.2839   -0.2904 N   0  0  0  0  0
    5.7509    3.2268   -1.4805 C   0  0  0  0  0
    5.6159    4.3806   -2.4696 C   0  0  0  0  0
    5.1045    4.4861    0.5499 C   0  0  0  0  0
    6.5468    4.6562    1.1366 C   0  0  0  0  0
    6.9202    3.4436    2.0196 C   0  0  0  0  0
    8.3430    3.5513    2.5568 C   0  0  0  0  0
    8.5615    4.8920    3.2429 C   0  0  0  0  0
    8.1577    6.0429    2.3249 C   0  0  0  0  0
    6.7774    5.9588    1.8274 N   0  0  0  0  0
    5.7348    6.3022    2.8186 C   0  0  0  0  0
    6.0486    7.4648    3.7957 C   0  0  0  0  0
    6.6392    7.1915    4.8483 O   0  0  0  0  0
    5.4062    8.6916    3.5225 N   0  0  0  0  0
    5.2033    9.6847    4.5390 C   0  0  0  0  0
    4.0619   10.4970    4.5718 C   0  0  0  0  0
    3.8612   11.4085    5.6300 C   0  0  0  0  0
    4.7853   11.5278    6.6633 C   0  0  0  0  0
    5.9250   10.7320    6.6577 C   0  0  0  0  0
    6.1268    9.8326    5.5961 C   0  0  0  0  0
    6.9377   10.8266    7.7617 C   0  0  0  0  0
    2.9620   10.4346    3.5885 C   0  0  0  0  0
    1.8055   10.6666    3.9401 O   0  0  0  0  0
    3.2261   10.2852    2.2602 N   0  0  0  0  0
    4.4276    9.9599    1.6250 C   0  0  0  0  0
    5.4650    9.2145    2.1944 C   0  0  0  0  0
    6.5733    8.9024    1.4771 N   0  0  0  0  0
    6.6576    9.2930    0.1889 C   0  0  0  0  0
    5.6682   10.0034   -0.4531 C   0  0  0  0  0
    4.5334   10.3315    0.2763 C   0  0  0  0  0
    1.6099    2.3671    0.1378 H   0  0  0  0  0
    2.5594    3.2583    1.3287 H   0  0  0  0  0
    3.0440    1.6178    0.8509 H   0  0  0  0  0
    3.0352    4.0681   -1.0121 H   0  0  0  0  0
    3.3747    2.4065   -1.4836 H   0  0  0  0  0
    5.5551    2.2868   -2.0134 H   0  0  0  0  0
    6.7985    3.1411   -1.1718 H   0  0  0  0  0
    4.5904    4.4813   -2.8375 H   0  0  0  0  0
    6.2603    4.2005   -3.3365 H   0  0  0  0  0
    5.9225    5.3327   -2.0264 H   0  0  0  0  0
    4.4164    4.4315    1.4009 H   0  0  0  0  0
    4.8329    5.3910   -0.0084 H   0  0  0  0  0
    7.2365    4.6689    0.2834 H   0  0  0  0  0
    6.8394    2.5134    1.4455 H   0  0  0  0  0
    6.2205    3.3527    2.8593 H   0  0  0  0  0
    8.5446    2.7329    3.2568 H   0  0  0  0  0
    9.0534    3.4443    1.7272 H   0  0  0  0  0
    7.9876    4.9266    4.1755 H   0  0  0  0  0
    9.6185    4.9940    3.5149 H   0  0  0  0  0
    8.3534    7.0026    2.8143 H   0  0  0  0  0
    8.8276    6.0448    1.4538 H   0  0  0  0  0
    5.5142    5.4406    3.4616 H   0  0  0  0  0
    4.7978    6.5394    2.3017 H   0  0  0  0  0
    2.9639   12.0258    5.6562 H   0  0  0  0  0
    4.6005   12.2338    7.4695 H   0  0  0  0  0
    7.0499    9.2547    5.6058 H   0  0  0  0  0
    6.5740   11.4497    8.5862 H   0  0  0  0  0
    7.8666   11.2659    7.3851 H   0  0  0  0  0
    7.1474    9.8322    8.1698 H   0  0  0  0  0
    2.4381   10.5617    1.6821 H   0  0  0  0  0
    7.5683    8.9983   -0.3246 H   0  0  0  0  0
    5.7749   10.2933   -1.4922 H   0  0  0  0  0
    3.7408   10.8934   -0.2112 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL294919

>  <PubChem CID>
14590402

>  <Formula>
C25H33N5O2

>  <Molecular Weight>
435.572000

>  <IUPAC Name>
11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-9-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CC1CCCCN1CC(=O)N2C3=C(C=CC(=C3)C)C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CCN(CC)CC1CCCCN1CC(=O)N2C3=C(C=CC(=C3)C)C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H33N5O2/c1-4-28(5-2)16-19-9-6-7-14-29(19)17-23(31)30-22-15-18(3)11-12-20(22)25(32)27-21-10-8-13-26-24(21)30/h8,10-13,15,19H,4-7,9,14,16-17H2,1-3H3,(H,27,32)

>  <InChI Key>
AWNQBPUEPGODQB-UHFFFAOYSA-N

