
 CHEMBL304599

 52 55  0  0  0  0  0  0  0  0999 V2000
    6.3516    0.7387    0.2766 C   0  0  0  0  0
    6.0553    1.0068   -1.1268 N   0  0  0  0  0
    7.0944    1.8559   -1.7354 C   0  0  0  0  0
    6.7630    2.2342   -3.1981 C   0  0  0  0  0
    5.4327    2.8507   -3.3938 N   0  0  0  0  0
    4.4169    1.9972   -2.7522 C   0  0  0  0  0
    4.7245    1.6185   -1.2844 C   0  0  0  0  0
    5.3609    4.2561   -2.9179 C   0  0  0  0  0
    6.3070    5.1523   -3.7562 C   0  0  0  0  0
    6.3575    5.0231   -4.9839 O   0  0  0  0  0
    7.2084    5.9236   -2.9955 N   0  0  0  0  0
    8.4005    6.4428   -3.5836 C   0  0  0  0  0
    9.6208    6.4206   -2.8971 C   0  0  0  0  0
   10.8218    6.7198   -3.5704 C   0  0  0  0  0
   10.7950    7.0986   -4.9115 C   0  0  0  0  0
    9.5833    7.2087   -5.5854 C   0  0  0  0  0
    8.4008    6.8811   -4.9214 C   0  0  0  0  0
   12.2974    7.3846   -5.7969 S   0  0  0  0  0
   13.4189    7.2068   -4.9088 O   0  0  0  0  0
   12.2078    6.7373   -7.0838 O   0  0  0  0  0
   12.2207    9.0353   -6.0964 N   0  0  0  0  0
    9.7463    6.0745   -1.4676 C   0  0  0  0  0
   10.7630    5.5231   -1.0529 O   0  0  0  0  0
    8.8246    6.5425   -0.5729 N   0  0  0  0  0
    7.5235    7.0147   -0.7925 C   0  0  0  0  0
    6.7207    6.6779   -1.8903 C   0  0  0  0  0
    5.4085    7.0366   -1.9453 N   0  0  0  0  0
    4.9057    7.8037   -0.9544 C   0  0  0  0  0
    5.6358    8.2013    0.1450 C   0  0  0  0  0
    6.9547    7.7733    0.2384 C   0  0  0  0  0
    6.3872    1.6565    0.8745 H   0  0  0  0  0
    7.3147    0.2257    0.3749 H   0  0  0  0  0
    5.5952    0.0749    0.7095 H   0  0  0  0  0
    8.0494    1.3161   -1.7317 H   0  0  0  0  0
    7.2390    2.7719   -1.1484 H   0  0  0  0  0
    7.5595    2.8729   -3.5968 H   0  0  0  0  0
    6.8005    1.3214   -3.8086 H   0  0  0  0  0
    3.4293    2.4698   -2.8141 H   0  0  0  0  0
    4.3352    1.0724   -3.3400 H   0  0  0  0  0
    3.9595    0.9068   -0.9510 H   0  0  0  0  0
    4.6335    2.5116   -0.6534 H   0  0  0  0  0
    5.5956    4.3116   -1.8515 H   0  0  0  0  0
    4.3484    4.6471   -3.0720 H   0  0  0  0  0
   11.7727    6.6424   -3.0431 H   0  0  0  0  0
    9.5471    7.5130   -6.6286 H   0  0  0  0  0
    7.4689    6.9659   -5.4797 H   0  0  0  0  0
   12.1887    9.1960   -7.1056 H   0  0  0  0  0
   13.0044    9.4971   -5.6369 H   0  0  0  0  0
    9.1776    6.5448    0.3779 H   0  0  0  0  0
    3.8668    8.1001   -1.0770 H   0  0  0  0  0
    5.1895    8.8211    0.9156 H   0  0  0  0  0
    7.5389    8.0573    1.1106 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304599

>  <PubChem CID>
537285

>  <Formula>
C19H22N6O4S

>  <Molecular Weight>
430.483000

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

>  <XlogP>
-1.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C19H22N6O4S/c1-23-7-9-24(10-8-23)12-17(26)25-16-5-4-13(30(20,28)29)11-14(16)19(27)22-15-3-2-6-21-18(15)25/h2-6,11H,7-10,12H2,1H3,(H,22,27)(H2,20,28,29)

>  <InChI Key>
BXLNCQMGWFYCMI-UHFFFAOYSA-N

