
 CHEMBL1956434

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.1777   -0.2956    3.2460 C   0  0  0  0  0
    1.0892   -1.7750    3.4971 C   0  0  0  0  0
    0.5092   -2.2209    4.6990 C   0  0  0  0  0
    0.3993   -3.5809    4.9844 C   0  0  0  0  0
    0.8792   -4.5168    4.0793 C   0  0  0  0  0
    1.4594   -4.0918    2.8872 C   0  0  0  0  0
    1.5561   -2.7254    2.5662 C   0  0  0  0  0
    2.1156   -2.3474    1.2087 C   0  0  0  0  0
    1.0314   -2.2248    0.1342 C   0  0  0  0  0
    0.4595   -3.5618   -0.2947 C   0  0  0  0  0
    1.0548   -4.6272   -0.1512 O   0  0  0  0  0
   -0.7429   -3.4358   -0.9652 N   0  0  0  0  0
   -1.4902   -4.5448   -1.3009 C   0  0  0  0  0
   -1.7643   -5.7405   -0.6687 C   0  0  0  0  0
   -2.6078   -6.5751   -1.4820 C   0  0  0  0  0
   -2.8958   -5.9742   -2.6939 C   0  0  0  0  0
   -2.2809   -4.3927   -2.8010 S   0  0  0  0  0
   -3.6688   -6.6116   -3.8048 C   0  0  0  0  0
   -4.5373   -7.7532   -3.2577 C   0  0  0  0  0
   -3.7410   -8.6713   -2.3180 C   0  0  0  0  0
   -3.1775   -7.9145   -1.1055 C   0  0  0  0  0
   -1.3599   -6.0918    0.6642 C   0  0  0  0  0
   -1.1209   -6.4268    1.7499 N   0  0  0  0  0
    0.8671    0.2790    4.1259 H   0  0  0  0  0
    0.5271   -0.0097    2.4145 H   0  0  0  0  0
    2.2091   -0.0035    3.0255 H   0  0  0  0  0
    0.1308   -1.5051    5.4253 H   0  0  0  0  0
   -0.0639   -3.9116    5.9100 H   0  0  0  0  0
    0.7872   -5.5807    4.2827 H   0  0  0  0  0
    1.8161   -4.8492    2.1905 H   0  0  0  0  0
    2.8750   -3.0801    0.9085 H   0  0  0  0  0
    2.6551   -1.3963    1.2861 H   0  0  0  0  0
    1.4685   -1.7642   -0.7612 H   0  0  0  0  0
    0.2172   -1.5767    0.4784 H   0  0  0  0  0
   -0.8855   -2.6027   -1.5235 H   0  0  0  0  0
   -4.3004   -5.8837   -4.3256 H   0  0  0  0  0
   -2.9582   -7.0171   -4.5368 H   0  0  0  0  0
   -5.3929   -7.3346   -2.7122 H   0  0  0  0  0
   -4.9418   -8.3364   -4.0921 H   0  0  0  0  0
   -2.9149   -9.1263   -2.8786 H   0  0  0  0  0
   -4.3795   -9.4905   -1.9692 H   0  0  0  0  0
   -2.4176   -8.5329   -0.6142 H   0  0  0  0  0
   -3.9841   -7.7501   -0.3795 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
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 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
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 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956434

>  <PubChem CID>
57399212

>  <Formula>
C19H20N2OS

>  <Molecular Weight>
324.442000

>  <IUPAC Name>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-methylphenyl)propanamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <Isomeric SMILES>
CC1=CC=CC=C1CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <InChI Std. ID>
InChI=1S/C19H20N2OS/c1-13-6-2-3-7-14(13)10-11-18(22)21-19-16(12-20)15-8-4-5-9-17(15)23-19/h2-3,6-7H,4-5,8-11H2,1H3,(H,21,22)

>  <InChI Key>
DEZCABSQHJYXEM-UHFFFAOYSA-N

