
 CHEMBL68827

 60 63  0  0  0  0  0  0  0  0999 V2000
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    0.7749    0.0350   -2.9050 N   0  0  0  0  0
    1.6426    0.7446   -3.8661 C   0  0  0  0  0
    2.4949    1.8844   -3.2579 C   0  0  0  0  0
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    2.3892    0.8364   -1.0967 C   0  0  0  0  0
    1.5379   -0.3135   -1.6911 C   0  0  0  0  0
    4.4389    0.6291   -2.3904 C   0  0  0  0  0
    5.4556    1.3213   -3.3177 C   0  0  0  0  0
    5.7036    0.7926   -4.4097 O   0  0  0  0  0
    5.9222    2.5866   -2.9474 N   0  0  0  0  0
    6.6769    3.3785   -3.8475 C   0  0  0  0  0
    6.3451    4.7096   -4.1249 C   0  0  0  0  0
    7.0248    5.4060   -5.1443 C   0  0  0  0  0
    8.0325    4.7782   -5.8758 C   0  0  0  0  0
    8.4042    3.4705   -5.5765 C   0  0  0  0  0
    7.7293    2.7806   -4.5698 C   0  0  0  0  0
    8.8072    5.5612   -7.2669 S   0  0  0  0  0
   10.0689    6.0786   -6.8005 O   0  0  0  0  0
    8.7200    4.6575   -8.3909 O   0  0  0  0  0
    7.8488    6.9021   -7.6046 N   0  0  0  0  0
    6.6400    6.6947   -8.4260 C   0  0  0  0  0
    5.8267    8.0005   -8.4810 C   0  0  0  0  0
    6.6226    9.1337   -8.9736 N   0  0  0  0  0
    5.2098    5.4176   -3.4950 C   0  0  0  0  0
    4.6185    6.2874   -4.1322 O   0  0  0  0  0
    4.8818    5.2264   -2.1814 N   0  0  0  0  0
    5.3499    4.2735   -1.2673 C   0  0  0  0  0
    5.8913    3.0305   -1.6050 C   0  0  0  0  0
    6.3014    2.1391   -0.6605 N   0  0  0  0  0
    6.1420    2.4669    0.6381 C   0  0  0  0  0
    5.5604    3.6447    1.0597 C   0  0  0  0  0
    5.1519    4.5541    0.0897 C   0  0  0  0  0
   -1.0773    0.2444   -1.9202 H   0  0  0  0  0
   -0.9961    1.0209   -3.4907 H   0  0  0  0  0
   -0.1918    1.7713   -2.0983 H   0  0  0  0  0
    1.0436    1.1431   -4.6941 H   0  0  0  0  0
    2.3132    0.0070   -4.3255 H   0  0  0  0  0
    3.1390    2.3126   -4.0332 H   0  0  0  0  0
    1.8276    2.7058   -2.9664 H   0  0  0  0  0
    2.9704    0.4605   -0.2460 H   0  0  0  0  0
    1.7188    1.5954   -0.6739 H   0  0  0  0  0
    2.1993   -1.1525   -1.9402 H   0  0  0  0  0
    0.8627   -0.7016   -0.9181 H   0  0  0  0  0
    4.1110   -0.2867   -2.8962 H   0  0  0  0  0
    4.9584    0.2982   -1.4863 H   0  0  0  0  0
    6.7332    6.4281   -5.3792 H   0  0  0  0  0
    9.1920    2.9718   -6.1397 H   0  0  0  0  0
    8.0205    1.7505   -4.3651 H   0  0  0  0  0
    8.4337    7.6801   -7.9112 H   0  0  0  0  0
    6.0169    5.9021   -7.9981 H   0  0  0  0  0
    6.9337    6.4094   -9.4422 H   0  0  0  0  0
    5.4463    8.2489   -7.4838 H   0  0  0  0  0
    4.9619    7.8567   -9.1384 H   0  0  0  0  0
    5.9982    9.9215   -9.1467 H   0  0  0  0  0
    7.2446    9.4461   -8.2290 H   0  0  0  0  0
    4.2478    5.9391   -1.8374 H   0  0  0  0  0
    6.4904    1.7253    1.3516 H   0  0  0  0  0
    5.4265    3.8514    2.1153 H   0  0  0  0  0
    4.6862    5.4850    0.4057 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
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  8 46  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 12 17  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL68827

>  <PubChem CID>
15050934

>  <Formula>
C21H27N7O4S

>  <Molecular Weight>
473.552000

>  <IUPAC Name>
N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide

>  <XlogP>
-1.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN1CCN(CC1)CC(=O)N2C3=C(C=C(C=C3)S(=O)(=O)NCCN)C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CN1CCN(CC1)CC(=O)N2C3=C(C=C(C=C3)S(=O)(=O)NCCN)C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H27N7O4S/c1-26-9-11-27(12-10-26)14-19(29)28-18-5-4-15(33(31,32)24-8-6-22)13-16(18)21(30)25-17-3-2-7-23-20(17)28/h2-5,7,13,24H,6,8-12,14,22H2,1H3,(H,25,30)

>  <InChI Key>
AIOXTPIXYCASBM-UHFFFAOYSA-N

