
 CHEMBL63790

 48 53  0  0  0  0  0  0  0  0999 V2000
    0.9899    1.0087   -0.3533 C   0  0  0  0  0
   -0.5342    1.2566   -0.2419 C   0  0  0  0  0
   -1.3244    0.1408   -0.8059 N   0  0  0  0  0
   -0.8561   -1.1912   -0.3433 C   0  0  0  0  0
    0.6703   -1.3498   -0.4634 C   0  0  0  0  0
    1.4626   -0.2858    0.1930 N   0  0  0  0  0
    1.3394   -0.2937    1.6626 C   0  0  0  0  0
    1.8335   -1.5542    2.3427 C   0  0  0  0  0
    1.0058   -2.2118    3.2701 C   0  0  0  0  0
    1.5085   -3.3141    3.9274 C   0  0  0  0  0
    2.7802   -3.7792    3.6952 C   0  0  0  0  0
    3.6195   -3.1699    2.7881 C   0  0  0  0  0
    3.1399   -2.0433    2.1100 C   0  0  0  0  0
    3.0814   -4.8648    4.4571 O   0  0  0  0  0
    1.8612   -5.0127    5.2129 C   0  0  0  0  0
    0.8484   -4.0467    4.8638 O   0  0  0  0  0
   -2.7165    0.3100   -0.8833 C   0  0  0  0  0
   -3.4697   -0.5579   -0.2312 N   0  0  0  0  0
   -4.8587   -0.3682   -0.2843 C   0  0  0  0  0
   -5.4712    0.6419   -0.9598 C   0  0  0  0  0
   -4.7116    1.5435   -1.6624 N   0  0  0  0  0
   -3.3369    1.3964   -1.6569 C   0  0  0  0  0
   -2.8190    2.3652   -2.4984 C   0  0  0  0  0
   -3.8995    3.1527   -2.9682 C   0  0  0  0  0
   -5.0548    2.6256   -2.4333 C   0  0  0  0  0
   -7.1421    0.6439   -0.8588 S   0  0  0  0  0
   -7.0936   -0.7670    0.1394 C   0  0  0  0  0
   -5.7978   -1.2012    0.3679 C   0  0  0  0  0
    1.2730    1.0512   -1.4138 H   0  0  0  0  0
    1.5301    1.8343    0.1266 H   0  0  0  0  0
   -0.7527    2.1940   -0.7595 H   0  0  0  0  0
   -0.8197    1.4064    0.8061 H   0  0  0  0  0
   -1.1646   -1.3568    0.6961 H   0  0  0  0  0
   -1.3249   -1.9703   -0.9573 H   0  0  0  0  0
    0.9661   -2.3389   -0.0954 H   0  0  0  0  0
    0.9362   -1.3535   -1.5297 H   0  0  0  0  0
    0.3082   -0.1014    1.9796 H   0  0  0  0  0
    1.9389    0.5301    2.0729 H   0  0  0  0  0
    0.0006   -1.8644    3.4850 H   0  0  0  0  0
    4.6213   -3.5455    2.6143 H   0  0  0  0  0
    3.7850   -1.5350    1.3950 H   0  0  0  0  0
    1.4607   -6.0182    5.0409 H   0  0  0  0  0
    2.0933   -4.9051    6.2791 H   0  0  0  0  0
   -1.7761    2.4945   -2.7541 H   0  0  0  0  0
   -3.8444    4.0029   -3.6361 H   0  0  0  0  0
   -6.0877    2.9214   -2.5549 H   0  0  0  0  0
   -8.0135   -1.2025    0.5045 H   0  0  0  0  0
   -5.5469   -2.0663    0.9675 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 17  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 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 28  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63790

>  <PubChem CID>
11794853

>  <Formula>
C21H20N4O2S

>  <Molecular Weight>
392.477000

>  <IUPAC Name>


>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC5=C(N6C4=CC=C6)SC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC5=C(N6C4=CC=C6)SC=C5

>  <InChI Std. ID>
InChI=1S/C21H20N4O2S/c1-2-17-20(22-16-5-11-28-21(16)25(17)6-1)24-9-7-23(8-10-24)13-15-3-4-18-19(12-15)27-14-26-18/h1-6,11-12H,7-10,13-14H2

>  <InChI Key>
IURWVMMKDXJLTR-UHFFFAOYSA-N

