
 CHEMBL323853

 87 92  0  0  0  0  0  0  0  0999 V2000
   -0.5950    3.2645   -5.5803 C   0  0  0  0  0
    0.8620    3.0535   -5.1931 C   0  0  0  0  0
    0.9837    2.3856   -3.8135 C   0  0  0  0  0
    2.3709    2.0068   -3.4556 N   0  0  0  0  0
    2.3919    1.1257   -2.2669 C   0  0  0  0  0
    1.8186   -0.2758   -2.5281 C   0  0  0  0  0
    2.0172   -1.1855   -1.3135 C   0  0  0  0  0
    1.4754   -2.5221   -1.5215 N   0  0  0  0  0
    0.1416   -2.7950   -1.6393 C   0  0  0  0  0
   -0.8046   -2.0294   -1.6206 O   0  0  0  0  0
    0.0142   -4.2416   -1.7684 C   0  0  0  0  0
   -1.1072   -5.0309   -1.9402 C   0  0  0  0  0
   -0.9116   -6.4120   -2.0065 C   0  0  0  0  0
    0.3815   -6.9652   -1.8950 C   0  0  0  0  0
    1.5023   -6.1435   -1.7224 C   0  0  0  0  0
    1.2835   -4.7776   -1.6696 C   0  0  0  0  0
    2.2208   -3.6686   -1.4952 C   0  0  0  0  0
    3.4184   -3.8091   -1.3434 O   0  0  0  0  0
    3.2001    3.2241   -3.2368 C   0  0  0  0  0
    4.7395    3.0025   -3.0426 C   0  0  0  0  0
    5.3485    2.0829   -4.1249 C   0  0  0  0  0
    5.4620    2.7717   -5.4797 C   0  0  0  0  0
    6.1912    4.1033   -5.3489 C   0  0  0  0  0
    5.5801    4.9729   -4.2499 C   0  0  0  0  0
    5.4655    4.3079   -2.9396 N   0  0  0  0  0
    6.7619    4.1191   -2.2601 C   0  0  0  0  0
    7.5796    5.3905   -1.9598 C   0  0  0  0  0
    8.8378    5.0413   -1.3268 N   0  0  0  0  0
    9.5035    5.8428   -0.4296 C   0  0  0  0  0
    8.9496    6.8183    0.0775 O   0  0  0  0  0
   10.8698    5.5570   -0.2911 N   0  0  0  0  0
   11.6845    6.3142    0.5900 C   0  0  0  0  0
   11.2462    6.5395    1.9086 C   0  0  0  0  0
   12.0217    7.2626    2.8186 C   0  0  0  0  0
   13.2373    7.8011    2.4137 C   0  0  0  0  0
   13.6747    7.6104    1.1046 C   0  0  0  0  0
   12.9104    6.8545    0.1984 C   0  0  0  0  0
   13.4461    6.7412   -1.1749 C   0  0  0  0  0
   14.1002    7.6661   -1.6563 O   0  0  0  0  0
   13.3620    5.5601   -1.8596 N   0  0  0  0  0
   12.6426    4.4017   -1.5452 C   0  0  0  0  0
   11.4659    4.3669   -0.7895 C   0  0  0  0  0
   10.7530    3.2129   -0.6320 N   0  0  0  0  0
   11.2455    2.0739   -1.1582 C   0  0  0  0  0
   12.3870    2.0259   -1.9291 C   0  0  0  0  0
   13.0752    3.2130   -2.1464 C   0  0  0  0  0
   -0.6596    3.7379   -6.5651 H   0  0  0  0  0
   -1.1009    3.9142   -4.8578 H   0  0  0  0  0
   -1.1332    2.3129   -5.6250 H   0  0  0  0  0
    1.3532    4.0317   -5.2062 H   0  0  0  0  0
    1.3488    2.4312   -5.9538 H   0  0  0  0  0
    0.3558    1.4900   -3.8572 H   0  0  0  0  0
    0.5512    3.0354   -3.0424 H   0  0  0  0  0
    1.8690    1.6000   -1.4260 H   0  0  0  0  0
    3.4270    0.9688   -1.9450 H   0  0  0  0  0
    2.3034   -0.7243   -3.4052 H   0  0  0  0  0
    0.7479   -0.2168   -2.7541 H   0  0  0  0  0
    1.5031   -0.7574   -0.4438 H   0  0  0  0  0
    3.0827   -1.2675   -1.0717 H   0  0  0  0  0
   -2.0970   -4.5900   -2.0184 H   0  0  0  0  0
   -1.7662   -7.0722   -2.1429 H   0  0  0  0  0
    0.5079   -8.0446   -1.9418 H   0  0  0  0  0
    2.5011   -6.5553   -1.6311 H   0  0  0  0  0
    2.8131    3.7855   -2.3740 H   0  0  0  0  0
    3.0797    3.8766   -4.1036 H   0  0  0  0  0
    4.8507    2.4983   -2.0767 H   0  0  0  0  0
    4.7642    1.1632   -4.2299 H   0  0  0  0  0
    6.3464    1.7581   -3.8083 H   0  0  0  0  0
    5.9965    2.1227   -6.1811 H   0  0  0  0  0
    4.4623    2.9364   -5.8981 H   0  0  0  0  0
    7.2525    3.9245   -5.1388 H   0  0  0  0  0
    6.1473    4.6363   -6.3064 H   0  0  0  0  0
    6.1407    5.9092   -4.1688 H   0  0  0  0  0
    4.5832    5.2984   -4.5736 H   0  0  0  0  0
    7.4014    3.4264   -2.8208 H   0  0  0  0  0
    6.5757    3.6405   -1.2883 H   0  0  0  0  0
    7.0197    6.0892   -1.3395 H   0  0  0  0  0
    7.8586    5.9016   -2.8870 H   0  0  0  0  0
    9.2829    4.1612   -1.5645 H   0  0  0  0  0
   10.2938    6.1294    2.2490 H   0  0  0  0  0
   11.6716    7.4087    3.8354 H   0  0  0  0  0
   13.8409    8.3799    3.1108 H   0  0  0  0  0
   14.6141    8.0569    0.7862 H   0  0  0  0  0
   13.9878    5.5377   -2.6557 H   0  0  0  0  0
   10.6705    1.1733   -0.9446 H   0  0  0  0  0
   12.7308    1.0903   -2.3566 H   0  0  0  0  0
   13.9637    3.1994   -2.7723 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  5 55  1  0  0  0
  6  7  1  0  0  0
  6 56  1  0  0  0
  6 57  1  0  0  0
  7  8  1  0  0  0
  7 58  1  0  0  0
  7 59  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 60  1  0  0  0
 13 14  2  0  0  0
 13 61  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 15 16  2  0  0  0
 15 63  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 19 65  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
 21 68  1  0  0  0
 22 23  1  0  0  0
 22 69  1  0  0  0
 22 70  1  0  0  0
 23 24  1  0  0  0
 23 71  1  0  0  0
 23 72  1  0  0  0
 24 25  1  0  0  0
 24 73  1  0  0  0
 24 74  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 75  1  0  0  0
 26 76  1  0  0  0
 27 28  1  0  0  0
 27 77  1  0  0  0
 27 78  1  0  0  0
 28 29  1  0  0  0
 28 79  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 42  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 34 35  2  0  0  0
 34 81  1  0  0  0
 35 36  1  0  0  0
 35 82  1  0  0  0
 36 37  2  0  0  0
 36 83  1  0  0  0
 37 38  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40 84  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 44 45  1  0  0  0
 44 85  1  0  0  0
 45 46  2  0  0  0
 45 86  1  0  0  0
 46 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL323853

>  <PubChem CID>
10009092

>  <Formula>
C35H41N7O4

>  <Molecular Weight>
623.758000

>  <IUPAC Name>
N-[2-[2-[[3-(1,3-dioxoisoindol-2-yl)propyl-propylamino]methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN(CCCN1C(=O)C2=CC=CC=C2C1=O)CC3CCCCN3CCNC(=O)N4C5=CC=CC=C5C(=O)NC6=C4N=CC=C6

>  <Isomeric SMILES>
CCCN(CCCN1C(=O)C2=CC=CC=C2C1=O)CC3CCCCN3CCNC(=O)N4C5=CC=CC=C5C(=O)NC6=C4N=CC=C6

>  <InChI Std. ID>
InChI=1S/C35H41N7O4/c1-2-19-39(20-10-22-41-33(44)26-12-3-4-13-27(26)34(41)45)24-25-11-7-8-21-40(25)23-18-37-35(46)42-30-16-6-5-14-28(30)32(43)38-29-15-9-17-36-31(29)42/h3-6,9,12-17,25H,2,7-8,10-11,18-24H2,1H3,(H,37,46)(H,38,43)

>  <InChI Key>
CDXPXGTXMHDBTG-UHFFFAOYSA-N

