
 CHEMBL1290804

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.2070    3.8678   -1.3701 C   0  0  0  0  0
    1.3402    3.8875   -0.4019 C   0  0  0  0  0
    1.1669    3.8378    0.9721 C   0  0  0  0  0
    2.6354    3.8874    1.8492 S   0  0  0  0  0
    3.5585    3.9790    0.4184 C   0  0  0  0  0
    2.7372    3.9618   -0.6988 C   0  0  0  0  0
    3.4098    4.0252   -1.9462 N   0  0  0  0  0
    2.9476    4.0252   -3.2364 C   0  0  0  0  0
    4.0349    4.1001   -4.0841 C   0  0  0  0  0
    5.1994    4.1489   -3.2803 C   0  0  0  0  0
    4.7877    4.1030   -1.9632 C   0  0  0  0  0
    5.4947    4.1241   -0.7072 C   0  0  0  0  0
    4.9230    4.0609    0.4584 N   0  0  0  0  0
    6.8358    4.2269   -0.8865 O   0  0  0  0  0
    7.6321    4.3079    0.3074 C   0  0  0  0  0
    9.0909    4.5741   -0.0994 C   0  0  0  0  0
    9.9794    4.8202    1.1274 C   0  0  0  0  0
   10.3185    3.5277    1.8784 C   0  0  0  0  0
   10.8938    2.4763    1.0276 N   0  0  0  0  0
   10.0154    2.1994   -0.1190 C   0  0  0  0  0
    9.6747    3.4370   -0.9537 C   0  0  0  0  0
   12.2807    2.7858    0.6481 C   0  0  0  0  0
   12.9491    1.6461   -0.0048 C   0  0  0  0  0
   13.4934    0.7265   -0.5511 C   0  0  0  0  0
   -0.7576    3.8212   -0.8533 H   0  0  0  0  0
    0.2738    2.9927   -2.0236 H   0  0  0  0  0
    0.2085    4.7757   -1.9815 H   0  0  0  0  0
    0.2340    3.7762    1.5167 H   0  0  0  0  0
    1.8952    3.9712   -3.4664 H   0  0  0  0  0
    3.9917    4.1176   -5.1660 H   0  0  0  0  0
    6.2258    4.2115   -3.6201 H   0  0  0  0  0
    7.5324    3.3735    0.8695 H   0  0  0  0  0
    7.2699    5.1390    0.9245 H   0  0  0  0  0
    9.0917    5.4807   -0.7193 H   0  0  0  0  0
    9.4931    5.5245    1.8130 H   0  0  0  0  0
   10.9075    5.3067    0.8021 H   0  0  0  0  0
   10.9957    3.7553    2.7112 H   0  0  0  0  0
    9.4097    3.1340    2.3508 H   0  0  0  0  0
   10.4447    1.4283   -0.7689 H   0  0  0  0  0
    9.0880    1.7520    0.2609 H   0  0  0  0  0
   10.5799    3.7987   -1.4570 H   0  0  0  0  0
    8.9804    3.1553   -1.7538 H   0  0  0  0  0
   12.8559    3.0216    1.5528 H   0  0  0  0  0
   12.3451    3.6667    0.0002 H   0  0  0  0  0
   13.9679   -0.0937   -1.0399 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
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 17 36  1  0  0  0
 18 19  1  0  0  0
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 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
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 22 23  1  0  0  0
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 23 24  3  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1290804

>  <PubChem CID>
45276946

>  <Formula>
C19H21N3OS

>  <Molecular Weight>
339.457000

>  <IUPAC Name>


>  <XlogP>
4.4

>  <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/C19H21N3OS/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/h1,4-5,9,13,15H,6-8,10-12H2,2H3

>  <InChI Key>
BTBUVGCYGINDLP-UHFFFAOYSA-N

