Molecule FYI-1003993

A

Molecule Summary:

ID: FYI-1003993
Names:
InChIKey: KTNAVWBLGVXNMO-UHFFFAOYSA-N
SMILES: COc4ccc(CSc3nnc(c2ccc1nc(C)ccc1c2)o3)cc4

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

Molecule ID: FYI-1003993 Edit

Molecule Structure InChIKey: KTNAVWBLGVXNMO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(CSc3nnc(c2ccc1nc(C)ccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003993
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   12.5341   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   12.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   12.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    9.9109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    9.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    8.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    7.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.9109    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  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
 13  9  1  0  0  0  0
 14 12  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  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 14  1  0  0  0  0
 25  6  1  0  0  0  0
 26 25  2  0  0  0  0
 26  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003993-3D
FYIcenter.com

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.4247    0.0498   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -1.1468   -1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -1.7026   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -1.2233    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -1.9200    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -3.1108    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -3.8852    2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -5.0658    3.2357 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -5.8620    4.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -5.2494    5.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -6.2275    6.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -7.3806    5.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -8.7066    6.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2616   -8.6948    6.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002   -9.8530    6.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4179  -11.0522    6.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461  -12.0613    6.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460  -13.2947    6.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325  -14.2446    7.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168  -13.5708    6.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738  -12.4918    6.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579  -11.1623    6.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -9.9491    5.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -7.2244    4.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -3.5744    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688   -2.8776   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    0.3211   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    0.8709   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.0931   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.3168    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -1.5358    2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -3.1873    3.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -4.4194    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505   -7.7684    6.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375   -9.8194    6.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724  -13.6592    7.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479  -14.9272    6.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979  -14.7802    8.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265  -14.5796    6.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184  -12.7040    5.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -9.9895    5.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077   -4.4988    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -3.2662   -1.9082 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
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1646👍, 0💬