
 AQ-RA 741

 71 74  0  0  0  0  0  0  0  0999 V2000
    9.9203    4.5789    6.6366 C   0  0  0  0  0
    9.0286    5.5458    5.8619 C   0  0  0  0  0
    7.9424    4.8950    5.1103 N   0  0  0  0  0
    7.0733    4.0382    5.9373 C   0  0  0  0  0
    6.3861    4.7105    7.1239 C   0  0  0  0  0
    7.1435    5.8616    4.3321 C   0  0  0  0  0
    7.9074    6.6099    3.2258 C   0  0  0  0  0
    8.5129    5.6815    2.1702 C   0  0  0  0  0
    9.2702    6.4335    1.0651 C   0  0  0  0  0
   10.4864    7.2672    1.5339 C   0  0  0  0  0
   11.5303    6.4573    2.3109 C   0  0  0  0  0
   12.2799    5.4753    1.4108 C   0  0  0  0  0
   12.9670    6.1799    0.3134 N   0  0  0  0  0
   12.0132    6.9578   -0.4944 C   0  0  0  0  0
   11.1937    7.9420    0.3469 C   0  0  0  0  0
   13.6792    5.2083   -0.5637 C   0  0  0  0  0
   14.8748    4.4995    0.1305 C   0  0  0  0  0
   15.2891    4.8813    1.2320 O   0  0  0  0  0
   15.5707    3.5454   -0.6381 N   0  0  0  0  0
   16.7016    2.8638   -0.0942 C   0  0  0  0  0
   16.6617    2.3937    1.2333 C   0  0  0  0  0
   17.7416    1.7084    1.7945 C   0  0  0  0  0
   18.8929    1.4988    1.0468 C   0  0  0  0  0
   18.9561    1.9677   -0.2634 C   0  0  0  0  0
   17.8590    2.6327   -0.8413 C   0  0  0  0  0
   18.0333    3.0927   -2.2362 C   0  0  0  0  0
   19.1406    3.4478   -2.6328 O   0  0  0  0  0
   17.0098    2.9620   -3.1375 N   0  0  0  0  0
   15.6809    2.5894   -2.9031 C   0  0  0  0  0
   14.9725    2.8467   -1.7225 C   0  0  0  0  0
   13.6736    2.4769   -1.5798 N   0  0  0  0  0
   13.0601    1.8555   -2.6102 C   0  0  0  0  0
   13.6748    1.5998   -3.8184 C   0  0  0  0  0
   14.9994    1.9902   -3.9699 C   0  0  0  0  0
   10.2818    3.7701    5.9927 H   0  0  0  0  0
    9.4002    4.1382    7.4925 H   0  0  0  0  0
   10.7946    5.1114    7.0261 H   0  0  0  0  0
    9.6910    6.0647    5.1621 H   0  0  0  0  0
    8.6364    6.3078    6.5463 H   0  0  0  0  0
    7.6519    3.1818    6.3036 H   0  0  0  0  0
    6.3032    3.5888    5.2971 H   0  0  0  0  0
    7.1081    5.0484    7.8734 H   0  0  0  0  0
    5.7156    3.9970    7.6150 H   0  0  0  0  0
    5.7815    5.5683    6.8151 H   0  0  0  0  0
    6.6907    6.6074    4.9963 H   0  0  0  0  0
    6.3158    5.3310    3.8437 H   0  0  0  0  0
    8.6754    7.2463    3.6743 H   0  0  0  0  0
    7.2043    7.2915    2.7296 H   0  0  0  0  0
    7.7037    5.1095    1.6989 H   0  0  0  0  0
    9.1724    4.9412    2.6350 H   0  0  0  0  0
    8.5654    7.1010    0.5524 H   0  0  0  0  0
    9.5809    5.6961    0.3164 H   0  0  0  0  0
   10.1147    8.0663    2.1867 H   0  0  0  0  0
   11.0756    5.9185    3.1473 H   0  0  0  0  0
   12.2540    7.1496    2.7622 H   0  0  0  0  0
   12.9981    4.9439    2.0429 H   0  0  0  0  0
   11.5879    4.7191    1.0187 H   0  0  0  0  0
   12.5650    7.5388   -1.2446 H   0  0  0  0  0
   11.3359    6.2936   -1.0457 H   0  0  0  0  0
   11.8657    8.7201    0.7329 H   0  0  0  0  0
   10.4629    8.4532   -0.2911 H   0  0  0  0  0
   14.1098    5.7485   -1.4175 H   0  0  0  0  0
   12.9417    4.4992   -0.9366 H   0  0  0  0  0
   15.7719    2.5383    1.8441 H   0  0  0  0  0
   17.6793    1.3478    2.8186 H   0  0  0  0  0
   19.7414    0.9770    1.4823 H   0  0  0  0  0
   19.8666    1.8121   -0.8403 H   0  0  0  0  0
   17.3388    3.0149   -4.0944 H   0  0  0  0  0
   12.0285    1.5662   -2.4307 H   0  0  0  0  0
   13.1390    1.1056   -4.6205 H   0  0  0  0  0
   15.5031    1.7933   -4.9136 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 36  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
AQ-RA 741

>  <PubChem CID>
129989

>  <Formula>
C27H37N5O2

>  <Molecular Weight>
463.626000

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

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)

>  <InChI Key>
BCUGCHZRMKTPMU-UHFFFAOYSA-N

