
 CHEMBL48100

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.0310    1.4382   -0.4327 C   0  0  0  0  0
   -0.5079    1.4058   -0.3145 C   0  0  0  0  0
   -1.0547    0.1843   -0.9184 N   0  0  0  0  0
   -0.3932   -1.0714   -0.5416 C   0  0  0  0  0
    1.1488   -0.9422   -0.6257 C   0  0  0  0  0
    1.7343    0.2336    0.0660 N   0  0  0  0  0
    1.6467    0.0711    1.5209 C   0  0  0  0  0
    2.3296    1.2013    2.2373 C   0  0  0  0  0
    1.5197    2.2209    3.0038 C   0  0  0  0  0
    2.3490    1.2067    3.7505 C   0  0  0  0  0
    3.5820    1.6335    4.4842 C   0  0  0  0  0
    3.3789    1.5805    5.9264 N   0  0  0  0  0
    4.1924    0.8862    6.8472 C   0  0  0  0  0
    5.1114    0.1401    6.5669 O   0  0  0  0  0
    3.7570    1.2087    8.2173 C   0  0  0  0  0
    4.2771    0.6818    9.3890 C   0  0  0  0  0
    3.7180    1.0989   10.6017 C   0  0  0  0  0
    2.6588    2.0263   10.6265 C   0  0  0  0  0
    2.1437    2.5544    9.4402 C   0  0  0  0  0
    2.7182    2.1280    8.2569 C   0  0  0  0  0
    2.2611    2.6092    6.6471 S   0  0  0  0  0
    0.9209    2.1314    6.4052 O   0  0  0  0  0
    2.6707    3.9792    6.4495 O   0  0  0  0  0
   -2.4491    0.1201   -0.9028 C   0  0  0  0  0
   -3.0479   -1.0725   -1.0733 N   0  0  0  0  0
   -4.3942   -1.1054   -1.0852 C   0  0  0  0  0
   -5.1815    0.0044   -0.9270 C   0  0  0  0  0
   -4.4953    1.1769   -0.7564 C   0  0  0  0  0
   -3.1518    1.2567   -0.7434 N   0  0  0  0  0
    1.2921    1.5541   -1.4938 H   0  0  0  0  0
    1.4169    2.3426    0.0509 H   0  0  0  0  0
   -0.8895    2.2962   -0.8303 H   0  0  0  0  0
   -0.8000    1.4755    0.7409 H   0  0  0  0  0
   -0.6818   -1.3614    0.4770 H   0  0  0  0  0
   -0.6879   -1.8842   -1.2173 H   0  0  0  0  0
    1.6124   -1.8648   -0.2543 H   0  0  0  0  0
    1.4327   -0.8796   -1.6848 H   0  0  0  0  0
    2.1738   -0.8494    1.8022 H   0  0  0  0  0
    0.6137   -0.0380    1.8708 H   0  0  0  0  0
    3.2353    1.5229    1.7336 H   0  0  0  0  0
    0.4413    2.1136    3.0535 H   0  0  0  0  0
    1.8503    3.2534    2.9750 H   0  0  0  0  0
    1.8405    0.3853    4.2453 H   0  0  0  0  0
    3.9035    2.6409    4.1950 H   0  0  0  0  0
    4.3990    0.9583    4.2050 H   0  0  0  0  0
    5.0914   -0.0372    9.3658 H   0  0  0  0  0
    4.1036    0.6998   11.5387 H   0  0  0  0  0
    2.2370    2.3323   11.5826 H   0  0  0  0  0
    1.3246    3.2670    9.4480 H   0  0  0  0  0
   -4.8304   -2.0885   -1.2330 H   0  0  0  0  0
   -6.2602   -0.0409   -0.9390 H   0  0  0  0  0
   -5.0149    2.1206   -0.6222 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48100

>  <PubChem CID>
44291876

>  <Formula>
C20H23N5O3S

>  <Molecular Weight>
413.496000

>  <IUPAC Name>
1,1-dioxo-2-[[(1R,2S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]methyl]-1,2-benzothiazol-3-one

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CC2CC2CN3C(=O)C4=CC=CC=C4S3(=O)=O)C5=NC=CC=N5

>  <Isomeric SMILES>
C1CN(CCN1C[C@H]2C[C@H]2CN3C(=O)C4=CC=CC=C4S3(=O)=O)C5=NC=CC=N5

>  <InChI Std. ID>
InChI=1S/C20H23N5O3S/c26-19-17-4-1-2-5-18(17)29(27,28)25(19)14-16-12-15(16)13-23-8-10-24(11-9-23)20-21-6-3-7-22-20/h1-7,15-16H,8-14H2/t15-,16+/m1/s1

>  <InChI Key>
KNTNKMFODKUWSB-CVEARBPZSA-N

