
 CHEMBL70154

 81 84  0  0  0  0  0  0  0  0999 V2000
   12.2334    1.7043   -7.8333 C   0  0  0  0  0
   11.0422    0.7972   -7.9715 C   0  0  0  0  0
   10.6297    0.4245   -9.0672 O   0  0  0  0  0
   10.4113    0.3829   -6.8346 N   0  0  0  0  0
   10.7703    0.6502   -5.4537 C   0  0  0  0  0
    9.6141    1.2718   -4.6704 C   0  0  0  0  0
    9.2308    2.6602   -5.1891 C   0  0  0  0  0
    8.0381    3.2704   -4.4448 C   0  0  0  0  0
    8.2721    3.6055   -2.9670 C   0  0  0  0  0
    9.3944    4.6230   -2.7677 C   0  0  0  0  0
    9.4014    5.2090   -1.3518 C   0  0  0  0  0
   10.6300    6.0836   -1.0702 C   0  0  0  0  0
   10.8176    7.2248   -2.0781 C   0  0  0  0  0
   12.1212    8.0243   -1.9358 C   0  0  0  0  0
   13.2828    7.4420   -2.6445 N   0  0  0  0  0
   13.7716    6.2193   -1.9801 C   0  0  0  0  0
   15.1775    5.7207   -2.3803 C   0  0  0  0  0
   16.2124    6.7292   -2.5559 N   0  0  0  0  0
   15.7089    7.9274   -3.2244 C   0  0  0  0  0
   14.3481    8.4617   -2.7350 C   0  0  0  0  0
   17.1407    6.9416   -1.4303 C   0  0  0  0  0
   16.5851    7.5656   -0.1310 C   0  0  0  0  0
   15.3834    7.8213   -0.0098 O   0  0  0  0  0
   17.4611    7.7569    0.9592 N   0  0  0  0  0
   17.0847    8.6669    2.0039 C   0  0  0  0  0
   16.4067    9.8564    1.6443 C   0  0  0  0  0
   16.0302   10.8163    2.5878 C   0  0  0  0  0
   16.3246   10.6150    3.9256 C   0  0  0  0  0
   16.9748    9.4448    4.3096 C   0  0  0  0  0
   17.3544    8.4686    3.3611 C   0  0  0  0  0
   17.9111    7.2248    3.9241 C   0  0  0  0  0
   17.5994    6.8756    5.0628 O   0  0  0  0  0
   18.8635    6.5033    3.2676 N   0  0  0  0  0
   19.4421    6.7284    2.0172 C   0  0  0  0  0
   18.8335    7.3774    0.9373 C   0  0  0  0  0
   19.5027    7.5430   -0.2320 N   0  0  0  0  0
   20.7455    7.0372   -0.3670 C   0  0  0  0  0
   21.3829    6.3278    0.6237 C   0  0  0  0  0
   20.7154    6.1695    1.8296 C   0  0  0  0  0
   11.9564    2.6142   -7.2942 H   0  0  0  0  0
   12.5891    1.9900   -8.8276 H   0  0  0  0  0
   13.0417    1.1835   -7.3132 H   0  0  0  0  0
    9.6369   -0.2450   -7.0160 H   0  0  0  0  0
   11.6574    1.2852   -5.3908 H   0  0  0  0  0
   11.0264   -0.3183   -5.0104 H   0  0  0  0  0
    9.9128    1.3389   -3.6184 H   0  0  0  0  0
    8.7402    0.6107   -4.7182 H   0  0  0  0  0
    8.9566    2.5877   -6.2487 H   0  0  0  0  0
   10.0964    3.3308   -5.1426 H   0  0  0  0  0
    7.1819    2.5892   -4.5184 H   0  0  0  0  0
    7.7439    4.1896   -4.9674 H   0  0  0  0  0
    8.4874    2.6962   -2.3947 H   0  0  0  0  0
    7.3379    4.0143   -2.5629 H   0  0  0  0  0
    9.2578    5.4306   -3.4949 H   0  0  0  0  0
   10.3630    4.1529   -2.9737 H   0  0  0  0  0
    9.3868    4.3927   -0.6192 H   0  0  0  0  0
    8.4905    5.7970   -1.1919 H   0  0  0  0  0
   11.4960    5.4232   -1.0330 H   0  0  0  0  0
   10.5378    6.5084   -0.0624 H   0  0  0  0  0
    9.9771    7.9192   -1.9479 H   0  0  0  0  0
   10.7579    6.8656   -3.1094 H   0  0  0  0  0
   12.3464    8.2122   -0.8777 H   0  0  0  0  0
   11.9172    9.0060   -2.3855 H   0  0  0  0  0
   13.0944    5.4023   -2.2492 H   0  0  0  0  0
   13.7378    6.3272   -0.8912 H   0  0  0  0  0
   15.4985    4.9383   -1.6815 H   0  0  0  0  0
   15.0742    5.2101   -3.3480 H   0  0  0  0  0
   16.4512    8.7342   -3.1957 H   0  0  0  0  0
   15.6014    7.6767   -4.2888 H   0  0  0  0  0
   14.4832    8.9798   -1.7810 H   0  0  0  0  0
   14.0253    9.2320   -3.4477 H   0  0  0  0  0
   17.9134    7.6050   -1.8257 H   0  0  0  0  0
   17.6004    5.9786   -1.1809 H   0  0  0  0  0
   16.1684   10.0654    0.6022 H   0  0  0  0  0
   15.5058   11.7140    2.2694 H   0  0  0  0  0
   16.0342   11.3516    4.6704 H   0  0  0  0  0
   17.1736    9.2820    5.3687 H   0  0  0  0  0
   19.2956    5.8222    3.8817 H   0  0  0  0  0
   21.2156    7.2088   -1.3319 H   0  0  0  0  0
   22.3721    5.9130    0.4663 H   0  0  0  0  0
   21.2052    5.6187    2.6292 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 41  1  0  0  0
  1 42  1  0  0  0
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  2  3  2  0  0  0
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  5  6  1  0  0  0
  5 44  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
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  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
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 15 20  1  0  0  0
 15 16  1  0  0  0
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 39 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL70154

>  <PubChem CID>
15050959

>  <Formula>
C30H42N6O3

>  <Molecular Weight>
534.705000

>  <IUPAC Name>
N-[10-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]decyl]acetamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NCCCCCCCCCCN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CC(=O)NCCCCCCCCCCN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H42N6O3/c1-24(37)31-16-10-6-4-2-3-5-7-11-18-34-19-21-35(22-20-34)23-28(38)36-27-15-9-8-13-25(27)30(39)33-26-14-12-17-32-29(26)36/h8-9,12-15,17H,2-7,10-11,16,18-23H2,1H3,(H,31,37)(H,33,39)

>  <InChI Key>
ALDDQQRZFYRISL-UHFFFAOYSA-N

