Molecule FYI-1004490

A

Molecule Summary:

ID: FYI-1004490
Names:
InChIKey: UYOUAFJCMHSPJX-UHFFFAOYSA-N
SMILES: O=C(CSc1snnc1c2ccc(Br)cc2Br)Nc3ccccc3Cl

Received at FYIcenter.com on: 2023-09-08

Molecule ID: FYI-1004490 Edit

Molecule Structure InChIKey: UYOUAFJCMHSPJX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CSc1snnc1c2ccc(Br)cc2Br)Nc3ccccc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1004490
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.8531    7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.8394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.7088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    1.0083    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2311    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  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  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 13  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 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004490-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -0.0418    0.3963    2.5547 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    4.8053   -0.5419 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.4210   -2.1812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.8814   -2.1072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -1.5917    0.1523 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -3.3028    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -1.6602   -1.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    0.3124    1.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -0.7003    1.5688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    1.4025    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    0.3723    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -0.6055   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -2.5576   -1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -1.3961   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    1.5460    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    2.2730   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -2.5562   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    2.5602    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    3.2872   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -0.4626   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -2.0921    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    3.4309   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -0.2251    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -1.8544    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -0.9211    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -3.2878   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -2.8358   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    2.1978   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.1184   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    2.6738    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    3.9597   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.8287    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    0.4995   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -2.3946    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -0.7357    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 1812👍, 0💬