
 CHEMBL62911

 49 53  0  0  0  0  0  0  0  0999 V2000
    0.9923   -0.2009    0.5040 C   0  0  0  0  0
    2.4957    0.0418    0.4017 N   0  0  0  0  0
    2.8816    1.1524    1.4057 C   0  0  0  0  0
    4.4076    1.3452    1.5057 C   0  0  0  0  0
    5.0905    0.0870    1.8315 N   0  0  0  0  0
    4.7492   -1.0683    0.9897 C   0  0  0  0  0
    3.2264   -1.2641    0.8523 C   0  0  0  0  0
    5.6252   -0.1050    3.1031 C   0  0  0  0  0
    5.2448   -1.1731    3.7759 N   0  0  0  0  0
    5.8017   -1.3199    5.0648 C   0  0  0  0  0
    6.6681   -0.4357    5.6390 C   0  0  0  0  0
    7.0730    0.6735    4.9410 N   0  0  0  0  0
    6.5814    0.8545    3.6655 C   0  0  0  0  0
    7.2022    1.9734    3.1370 C   0  0  0  0  0
    8.0331    2.5179    4.1463 C   0  0  0  0  0
    7.9287    1.6998    5.2507 C   0  0  0  0  0
    7.1766   -0.8409    7.1805 S   0  0  0  0  0
    6.2218   -2.2792    7.1269 C   0  0  0  0  0
    5.5339   -2.4079    5.9304 C   0  0  0  0  0
    2.8699    0.3919   -1.0590 C   0  0  0  0  0
    2.2585    1.6470   -1.6376 C   0  0  0  0  0
    1.0303    1.5984   -2.3163 C   0  0  0  0  0
    0.4600    2.7607   -2.8411 C   0  0  0  0  0
    1.1087    3.9844   -2.6989 C   0  0  0  0  0
    2.3359    4.0471   -2.0470 C   0  0  0  0  0
    2.9119    2.8862   -1.5283 C   0  0  0  0  0
    0.7633   -0.5646    1.5103 H   0  0  0  0  0
    0.7111   -0.9514   -0.2406 H   0  0  0  0  0
    0.4671    0.7416    0.3300 H   0  0  0  0  0
    2.3749    2.0753    1.1091 H   0  0  0  0  0
    2.4832    0.8412    2.3797 H   0  0  0  0  0
    4.8216    1.7310    0.5706 H   0  0  0  0  0
    4.5880    2.1124    2.2658 H   0  0  0  0  0
    5.1955   -1.9916    1.3776 H   0  0  0  0  0
    5.2006   -0.9213    0.0025 H   0  0  0  0  0
    2.7954   -1.5464    1.8202 H   0  0  0  0  0
    2.9893   -2.0383    0.1145 H   0  0  0  0  0
    7.0804    2.3618    2.1349 H   0  0  0  0  0
    8.6561    3.4010    4.0727 H   0  0  0  0  0
    8.4122    1.7575    6.2169 H   0  0  0  0  0
    6.2203   -2.9519    7.9742 H   0  0  0  0  0
    4.8848   -3.2428    5.7043 H   0  0  0  0  0
    2.5858   -0.4754   -1.6691 H   0  0  0  0  0
    3.9598    0.4664   -1.1190 H   0  0  0  0  0
    0.5047    0.6565   -2.4625 H   0  0  0  0  0
   -0.4889    2.7143   -3.3723 H   0  0  0  0  0
    0.6651    4.8883   -3.1122 H   0  0  0  0  0
    2.8497    5.0025   -1.9568 H   0  0  0  0  0
    3.8868    2.9745   -1.0571 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL62911

>  <PubChem CID>
10719857

>  <Formula>
C21H23N4S+

>  <Molecular Weight>
363.503000

>  <IUPAC Name>


>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+]1(CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3)CC5=CC=CC=C5

>  <Isomeric SMILES>
C[N+]1(CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H23N4S/c1-25(16-17-6-3-2-4-7-17)13-11-23(12-14-25)20-19-8-5-10-24(19)21-18(22-20)9-15-26-21/h2-10,15H,11-14,16H2,1H3/q+1

>  <InChI Key>
CHXZPUOMGXBHFG-UHFFFAOYSA-N

