Molecule FYI-1003987

A

Molecule Summary:

ID: FYI-1003987
Names:
InChIKey: ALPJWZQSYSGIEZ-UHFFFAOYSA-N
SMILES: Cc4ccc3cc(c2nnc(SCc1ccc(C#N)cc1)o2)ccc3n4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003987 Edit

Molecule Structure InChIKey: ALPJWZQSYSGIEZ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc3cc(c2nnc(SCc1ccc(C#N)cc1)o2)ccc3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003987
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   18.2339    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8416    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2721    3.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3104    4.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    3.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    5.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0568    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  3  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 22  8  1  0  0  0  0
 23  7  1  0  0  0  0
 24 23  2  0  0  0  0
 24  4  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003987-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.2321   -1.4411    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -0.8180    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    0.1492    1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    0.6823    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    0.2398    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.7357    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.2818   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    0.8038    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    1.6317    0.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    1.8041    0.5360 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    1.0892   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471    0.9899   -1.2743 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6269    0.7406   -3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    0.6840   -3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926   -0.5352   -4.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   -0.5990   -4.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3060    0.5581   -5.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4940    0.4862   -6.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    0.4275   -6.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6677    1.7827   -5.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894    1.8463   -4.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.4138   -0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -0.6772   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -1.1750   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -0.7371   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.2550   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -1.0185    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.5188    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640   -1.2741   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.4849    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    1.4374    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    1.4820    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    1.5460   -3.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -0.1945   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -1.4511   -3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583   -1.5609   -4.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0786    2.6977   -5.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0152    2.8149   -4.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.0639   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -1.9355   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  3  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 354👍, 0💬