Molecule FYI-1004014

Home > Molecule

A

Molecule Summary:

ID: FYI-1004014
Names:
InChIKey: JRPLIJNANQAYSD-UHFFFAOYSA-N
SMILES: c3ccc(CSc2nnc(c1cccnc1)o2)cc3

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

Molecule ID: FYI-1004014 Edit

Molecule Structure InChIKey: JRPLIJNANQAYSD-UHFFFAOYSA-N

Molecule Structure SMILES String: c3ccc(CSc2nnc(c1cccnc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004014
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.6843    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  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
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15  1  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  2  0  0  0  0
 19  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004014-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
   -1.5247    1.6759   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    0.4625    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    2.2399   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    2.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   -0.5981   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -0.3451    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.0966    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -0.4617   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -0.4604    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -0.0657   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    0.9298   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    1.6260    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -0.6936   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661   -0.6925    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -0.8090   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -1.4251    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.2884   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -2.3673    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.9063    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -0.5690    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -0.5696   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -0.3729   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.3706    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0010   -0.7841   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.7820    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.7821    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2246   -0.9894   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    1.3280   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -3.4290    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838   -2.6006    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1767👍, 0💬