Molecule FYI-1001233

A

Molecule Summary:

ID: FYI-1001233
SMILES: ClC1=C(S(=O)(NCC2NCC3(C4=C(C=C(C5=CC(OC)=CN6C5=C(C#N)C=N6)C=C4)CC3)C2)=O)C(F)=CC=C1

Received at FYIcenter.com on: 2022-04-01

Molecule ID: FYI-1001233 Edit

Molecule Structure SMILES String: ClC1=C(S(=O)(NCC2NCC3(C4=C(C=C(C5=CC(OC)=CN6C5=C(C#N)C=N6)C=C4)CC3)C2)=O)C(F)=CC=C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001233
FYIcenter.com

 39 44  0  0  0  0  0  0  0  0999 V2000
   16.1326    9.9598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1326    8.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9202    7.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7077    8.5598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4077    9.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4953    7.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828    8.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704    7.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    8.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    7.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    6.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853    5.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    4.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    8.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9241    6.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0077    9.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9202    6.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7077    5.7598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1326    5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3450    6.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3450    7.8598    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  4  1  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  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  3  0  0  0  0
 27 24  1  0  0  0  0
 28 27  2  0  0  0  0
 28 22  1  0  0  0  0
 29 15  1  0  0  0  0
 30 29  2  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 31  1  0  0  0  0
 32 11  1  0  0  0  0
 33 11  1  0  0  0  0
 33  8  1  0  0  0  0
 34  4  2  0  0  0  0
 35  3  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 39  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001233-3D
FYIcenter.com

 64 69  0  0  1  0  0  0  0  0999 V2000
    4.6529    0.9800    1.5281 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    0.2212    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    0.9144    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    2.6777    1.2259 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    3.2280    2.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    3.0696   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    2.4212   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    2.8398   -2.6549 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5712    2.0818   -3.8328 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.0857   -4.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    2.3094   -3.9806 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9678    1.2116   -4.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779    1.6955   -4.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468    0.8300   -4.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -0.5308   -4.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2986   -1.4340   -4.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316   -2.1167   -5.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8683   -2.6829   -5.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9656   -3.5553   -6.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2788   -4.0903   -7.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055   -2.1504   -5.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6135   -1.2542   -4.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982   -1.3307   -3.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295   -0.5625   -2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167   -1.0148   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2112   -1.3110   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416    0.5203   -3.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0476    0.0489   -4.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   -1.0112   -4.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -0.1426   -3.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588    3.1784   -4.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    3.5832   -4.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    2.4167   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    3.0783    0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    0.1847    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    0.7808    1.4480 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -1.2102    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -1.9023    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -1.1851    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    3.1258    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    2.6435   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    1.3407   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    3.9184   -2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    2.4872   -4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    2.8766   -5.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.1336   -5.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1797    1.2137   -5.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -2.0838   -6.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2362   -4.7523   -8.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6209   -4.6810   -6.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0049   -3.3011   -7.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9407   -2.3143   -5.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1658    1.5776   -2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -2.0606   -3.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.5215   -3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718    3.4694   -5.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832    3.6557   -4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    4.0946   -5.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    4.3331   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    3.1251   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    1.4485   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -1.7444    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.9896    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -1.7346    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 34  2  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  3  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 62  1  0  0  0  0
 38 39  2  0  0  0  0
 38 63  1  0  0  0  0
 39 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-05-15, 2362👍, 0💬