
 CHEMBL70609

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.6034    2.6926    0.2803 C   0  0  0  0  0
    5.0597    2.6449    0.1588 N   0  0  0  0  0
    5.5463    1.2641   -0.0457 C   0  0  0  0  0
    5.2614    0.6510   -1.4333 C   0  0  0  0  0
    5.7003    1.5352   -2.5445 N   0  0  0  0  0
    5.2153    2.9256   -2.3721 C   0  0  0  0  0
    5.5380    3.4735   -0.9653 C   0  0  0  0  0
    5.6989    0.9695   -3.8401 C   0  0  0  0  0
    5.2963   -0.2662   -3.9694 N   0  0  0  0  0
    5.1668   -0.9477   -5.1892 C   0  0  0  0  0
    4.6061   -0.3878   -6.3535 C   0  0  0  0  0
    4.3762   -1.2120   -7.4676 C   0  0  0  0  0
    4.7114   -2.5687   -7.4433 C   0  0  0  0  0
    5.2788   -3.1210   -6.2986 C   0  0  0  0  0
    5.4864   -2.3120   -5.1791 C   0  0  0  0  0
    5.6558   -4.4313   -6.1505 O   0  0  0  0  0
    5.5685   -5.5131   -7.3648 S   0  0  0  0  0
    4.1770   -5.7980   -7.6636 O   0  0  0  0  0
    6.5133   -5.1582   -8.4053 O   0  0  0  0  0
    6.2307   -6.8916   -6.4658 C   0  0  0  0  0
    4.3792    1.0077   -6.4797 N   0  0  0  0  0
    5.4252    1.9070   -6.1745 C   0  0  0  0  0
    5.8174    2.8476   -7.1413 C   0  0  0  0  0
    6.9501    3.6431   -6.9519 C   0  0  0  0  0
    7.7162    3.5019   -5.7977 C   0  0  0  0  0
    7.3266    2.5915   -4.8167 C   0  0  0  0  0
    6.1683    1.8157   -4.9885 C   0  0  0  0  0
    3.2715    3.7224    0.4547 H   0  0  0  0  0
    3.2749    2.1089    1.1472 H   0  0  0  0  0
    3.0777    2.3132   -0.6015 H   0  0  0  0  0
    5.1403    0.6068    0.7337 H   0  0  0  0  0
    6.6327    1.2692    0.1118 H   0  0  0  0  0
    5.7951   -0.3060   -1.4855 H   0  0  0  0  0
    4.1891    0.4414   -1.5368 H   0  0  0  0  0
    5.6769    3.6067   -3.0913 H   0  0  0  0  0
    4.1347    2.9557   -2.5582 H   0  0  0  0  0
    6.6283    3.5677   -0.8713 H   0  0  0  0  0
    5.1460    4.4936   -0.8700 H   0  0  0  0  0
    3.9583   -0.7970   -8.3813 H   0  0  0  0  0
    4.5234   -3.1562   -8.3368 H   0  0  0  0  0
    5.8987   -2.7407   -4.2689 H   0  0  0  0  0
    7.2476   -6.6521   -6.1494 H   0  0  0  0  0
    6.2406   -7.7577   -7.1308 H   0  0  0  0  0
    5.5922   -7.0913   -5.6033 H   0  0  0  0  0
    3.8887    1.2435   -7.3349 H   0  0  0  0  0
    5.2618    2.9430   -8.0712 H   0  0  0  0  0
    7.2466    4.3546   -7.7181 H   0  0  0  0  0
    8.6097    4.1041   -5.6582 H   0  0  0  0  0
    7.9132    2.4929   -3.9064 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 27  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL70609

>  <PubChem CID>
135493554

>  <Formula>
C19H22N4O3S

>  <Molecular Weight>
386.470000

>  <IUPAC Name>
[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] methanesulfonate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)OS(=O)(=O)C)NC4=CC=CC=C42

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)OS(=O)(=O)C)NC4=CC=CC=C42

>  <InChI Std. ID>
InChI=1S/C19H22N4O3S/c1-22-9-11-23(12-10-22)19-15-5-3-4-6-16(15)20-17-8-7-14(13-18(17)21-19)26-27(2,24)25/h3-8,13,20H,9-12H2,1-2H3

>  <InChI Key>
CCMSWCPOSSFEQM-UHFFFAOYSA-N

