
 CHEMBL513254

 47 50  0  0  0  0  0  0  0  0999 V2000
    5.1678    1.2429   -6.3675 C   0  0  0  0  0
    6.0818    1.2261   -5.1902 C   0  0  0  0  0
    7.0990    0.2983   -5.0315 C   0  0  0  0  0
    8.0006    0.5112   -3.5927 S   0  0  0  0  0
    7.0620    1.8575   -3.1315 C   0  0  0  0  0
    6.0808    2.1206   -4.0744 C   0  0  0  0  0
    5.2473    3.2321   -3.7869 N   0  0  0  0  0
    4.1813    3.7735   -4.4566 C   0  0  0  0  0
    3.7416    4.8744   -3.7489 C   0  0  0  0  0
    4.5626    4.9995   -2.6020 C   0  0  0  0  0
    5.4768    3.9657   -2.6400 C   0  0  0  0  0
    6.5406    3.5546   -1.7572 C   0  0  0  0  0
    7.3153    2.5341   -1.9708 N   0  0  0  0  0
    6.6348    4.3634   -0.6706 O   0  0  0  0  0
    7.5887    4.0044    0.3453 C   0  0  0  0  0
    9.0056    4.4947   -0.0035 C   0  0  0  0  0
    9.0619    6.0113   -0.2403 C   0  0  0  0  0
    8.9599    6.8058    1.0647 C   0  0  0  0  0
    9.9443    6.4136    2.0863 N   0  0  0  0  0
    9.8800    4.9679    2.3454 C   0  0  0  0  0
   10.0100    4.1002    1.0884 C   0  0  0  0  0
   11.3132    6.8460    1.7747 C   0  0  0  0  0
   11.4551    8.3406    1.8281 C   0  0  0  0  0
   11.9160    9.0969    0.8226 C   0  0  0  0  0
    5.4427    0.4724   -7.0958 H   0  0  0  0  0
    5.2153    2.2087   -6.8797 H   0  0  0  0  0
    4.1368    1.0505   -6.0549 H   0  0  0  0  0
    7.3655   -0.5083   -5.7014 H   0  0  0  0  0
    3.8085    3.3488   -5.3753 H   0  0  0  0  0
    2.9142    5.5148   -4.0281 H   0  0  0  0  0
    4.4925    5.7537   -1.8278 H   0  0  0  0  0
    7.5733    2.9202    0.5123 H   0  0  0  0  0
    7.2289    4.4587    1.2735 H   0  0  0  0  0
    9.3084    4.0101   -0.9398 H   0  0  0  0  0
    8.2658    6.3272   -0.9241 H   0  0  0  0  0
   10.0043    6.2575   -0.7454 H   0  0  0  0  0
    9.0271    7.8773    0.8440 H   0  0  0  0  0
    7.9565    6.6750    1.4893 H   0  0  0  0  0
   10.6492    4.6773    3.0719 H   0  0  0  0  0
    8.9268    4.7483    2.8423 H   0  0  0  0  0
   11.0274    4.1904    0.6875 H   0  0  0  0  0
    9.8816    3.0449    1.3577 H   0  0  0  0  0
   11.6628    6.4531    0.8132 H   0  0  0  0  0
   11.9972    6.4508    2.5372 H   0  0  0  0  0
   11.1595    8.8183    2.7595 H   0  0  0  0  0
   12.2192    8.6624   -0.1248 H   0  0  0  0  0
   11.9903   10.1747    0.9291 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL513254

>  <PubChem CID>
44592281

>  <Formula>
C19H23N3OS

>  <Molecular Weight>
341.473000

>  <IUPAC Name>


>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CSC2=C1N3C=CC=C3C(=N2)OCC4CCN(CC4)CC=C

>  <Isomeric SMILES>
CC1=CSC2=C1N3C=CC=C3C(=N2)OCC4CCN(CC4)CC=C

>  <InChI Std. ID>
InChI=1S/C19H23N3OS/c1-3-8-21-10-6-15(7-11-21)12-23-18-16-5-4-9-22(16)17-14(2)13-24-19(17)20-18/h3-5,9,13,15H,1,6-8,10-12H2,2H3

>  <InChI Key>
DOJRNHUBECKGQD-UHFFFAOYSA-N

