Molecule FYI-1001131

A

Molecule Summary:

ID: FYI-1001131
SMILES: CC1=CC=C(C=C1)[S](=O)(=O)N[C@H](CC2=NN=C3[N]2N=C(CS3)C4=CC=C(C=C4)[Br])C5=CC=CC=C5

Received at FYIcenter.com on: 2022-01-25

Molecule ID: FYI-1001131 Edit

Molecule Structure SMILES String: CC1=CC=C(C=C1)[S](=O)(=O)N[C@H](CC2=NN=C3[N]2N=C(CS3)C4=CC=C(C=C4)[Br])C5=CC=CC=C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1001131
FYIcenter.com

 35 39  0  0  1  0  0  0  0  0999 V2000
    4.1032    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3529    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    2.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    6.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    5.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    4.0201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    8.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   10.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   10.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   11.7179    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7405    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529    2.1000    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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  1  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
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 12  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 35 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001131-3D
FYIcenter.com

 57 61  0  0  1  0  0  0  0  0999 V2000
   -1.4639   -1.7299   -6.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -1.3556   -4.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.1743   -4.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    0.1578   -2.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -0.6857   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -1.8460   -2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -2.1684   -4.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -0.2511   -0.5400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043   -1.2479   -0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.0591    0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    1.1776   -0.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638    1.2659   -1.3006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8903    0.5906   -2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1418    0.5310   -3.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3195    0.9775   -3.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1267    1.0611   -4.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4497    0.5856   -5.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2520    0.0419   -4.8408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3878   -0.7880   -5.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8050   -1.1926   -6.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0964   -0.7872   -7.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8600    0.7135   -6.8943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155   -2.2307   -7.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6301   -3.0582   -8.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9000   -4.0046   -9.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377   -4.1474   -9.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -3.3259   -8.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399   -2.3687   -7.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -5.4467   -9.9991 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861    2.7331   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895    3.5606   -2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    4.8929   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9573    5.4416   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708    4.6432    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557    3.3103    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -1.2142   -6.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.4427   -6.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673   -2.8061   -6.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    0.4785   -4.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    1.0579   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -2.4914   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -3.0671   -4.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.9958   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048    0.6735   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489   -0.4608   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    1.0403   -3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833   -0.6367   -8.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143   -1.6063   -7.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6953   -3.0042   -8.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   -4.6348  -10.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -3.4221   -7.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -1.7271   -6.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372    3.1963   -2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7117    5.5057   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149    6.4759   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632    5.0610    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    2.7150    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  2  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 44  1  1  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 35  2  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-02-19, 2168👍, 0💬