Molecule FYI-1000180

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Molecule Summary:

ID: FYI-1000180
SMILES: O=C1N[C@H](C)CNC2=C1SC(C=C3)=C2C4=C3N=C(OC5=NC(Cl)=NC=C5COCC)C=C4

Received at FYIcenter.com on: 2020-10-25

Molecule ID: FYI-1000180 Edit

Molecule Structure SMILES String: O=C1N[C@H](C)CNC2=C1SC(C=C3)=C2C4=C3N=C(OC5=NC(Cl)=NC=C5COCC)C=C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1000180
FYIcenter.com

 32 36  0  0  1  0  0  0  0  0999 V2000
    0.0000    9.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    9.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   11.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   11.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   12.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515   10.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    9.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    8.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    7.2367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8893    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    7.0000    0.0000 C   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
  4  5  1  6  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  2  0  0  0  0
  9  2  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 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  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  1  0  0  0  0
 24 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 31  2  0  0  0  0
 32 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000180-3D
FYIcenter.com

 52 56  0  0  1  0  0  0  0  0999 V2000
    1.7869    0.7376    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.2730    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -0.9484    0.8090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -2.0568   -0.0491 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2235   -3.1701    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.7015   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -0.7975   -2.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    0.5142   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9829   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    2.6972   -0.6847 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    2.8018   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    3.9648   -2.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263    3.8314   -3.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    1.5414   -2.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    1.4839   -3.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527    2.6024   -4.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    2.4794   -5.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    1.2669   -5.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1308    1.1478   -6.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448   -0.0198   -7.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802   -1.0236   -7.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553   -2.0995   -7.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726   -3.4145   -7.3286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -2.2875   -9.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -1.2571   -9.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709   -0.0910   -8.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4213    0.9699   -9.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7366    1.3967  -10.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742    2.3445  -11.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5936    2.7731  -12.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    0.2396   -4.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740    0.3213   -3.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.2329    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -2.4256   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -2.8075    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -4.0163    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -3.5392    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -2.6090   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.2580   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -1.0205   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    4.9450   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    4.7361   -4.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -1.3871  -10.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    0.5427   -9.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5862    1.8142   -8.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3941    1.8842  -11.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7275    3.2082  -10.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3579    1.9161  -13.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.5423  -13.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377    3.1603  -12.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -0.6348   -4.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244   -0.5127   -3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 34  1  6  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  2  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2020-11-11, 2428👍, 0💬