Molecule FYI-1008133

A

Molecule Summary:

ID: FYI-1008133
Names:
InChIKey: ZIGITAZJTWVVEA-ZBTJAMMNSA-N
SMILES: CSc7ccc(/N=N/c6ccc(N(c2ccc(/N=N/c1ccc(SC)cc1)cc2)c5ccc(c4ccc(/C=C/c3ccc(/C=C(C#N)\\C(=O)O)s3)cc4)cc5)cc6)cc7

Received at FYIcenter.com on: 2024-04-17

Molecule ID: FYI-1008133 Edit

Molecule Structure InChIKey: ZIGITAZJTWVVEA-ZBTJAMMNSA-N

Molecule Structure SMILES String: CSc7ccc(/N=N/c6ccc(N(c2ccc(/N=N/c1ccc(SC)cc1)cc2)c5ccc(c4ccc(/C=C/c3ccc(/C=C(C#N)\C(=O)O)s3)cc4)cc5)cc6)cc7

Download SDF Download SVG Structure in 2D SDF:

FYI-1008133
FYIcenter.com

 59 65  0  0  0  0  0  0  0  0999 V2000
   23.0363   21.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   22.2060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   21.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   22.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866   21.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866   20.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   19.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   20.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   19.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   20.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   19.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   18.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   17.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   19.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   20.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   19.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   20.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   21.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   22.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   23.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   24.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   23.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   24.3060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   22.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   21.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   18.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   17.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   15.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   15.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4376    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    4.5830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   11.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   13.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   15.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   17.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   18.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   19.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   20.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1841    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5764    3.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3611    4.6769    0.0000 O   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  2  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
 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  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
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 29 28  2  0  0  0  0
 29 14  1  0  0  0  0
 30 13  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
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  3  0  0  0  0
 48 43  1  0  0  0  0
 48 40  1  0  0  0  0
 49 37  1  0  0  0  0
 50 49  2  0  0  0  0
 50 34  1  0  0  0  0
 51 33  1  0  0  0  0
 52 51  2  0  0  0  0
 52 30  1  0  0  0  0
 53 12  1  0  0  0  0
 54 53  2  0  0  0  0
 54  9  1  0  0  0  0
 55  6  1  0  0  0  0
 56 55  2  0  0  0  0
 56  3  1  0  0  0  0
 45 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008133-3D
FYIcenter.com

 95101  0  0  0  0  0  0  0  0999 V2000
    0.6351    1.3713   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    0.8520   -0.5113 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.0453   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.5393   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.1101   -3.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -1.2799   -4.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -1.9631   -5.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467   -1.8907   -5.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -2.5130   -7.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -2.6629   -8.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -3.2511   -9.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -3.7269   -9.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -4.3971  -10.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -4.3109  -11.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418   -5.3624  -12.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9423   -5.2823  -12.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7326   -4.1557  -12.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0819   -4.0346  -12.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3317   -4.6528  -13.7473 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7088   -4.6415  -14.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446   -4.5462  -13.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0915   -4.6102  -13.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4389   -4.7782  -14.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1108   -4.8845  -15.4990 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1389   -4.7477  -14.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4079   -4.8777  -15.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0638   -4.8108  -15.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1674   -3.1066  -11.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   -3.1712  -11.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -5.2196  -11.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -5.3288  -12.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -6.1569  -13.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -6.8923  -12.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -7.7823  -13.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -8.4418  -14.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -9.2892  -15.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -9.5324  -14.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977  -10.3514  -15.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177  -11.3907  -16.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712  -11.9292  -17.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066  -11.2516  -18.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093  -12.0408  -18.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498  -13.3778  -18.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991  -14.5031  -19.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938  -14.6311  -20.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851  -15.8214  -20.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756  -16.8088  -21.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511  -13.7372  -19.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618  -12.9680  -18.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790  -13.8836  -20.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523  -13.5685  -17.9490 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -8.8640  -13.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -8.0013  -13.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -6.7696  -11.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -5.9612  -10.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925   -3.5609   -8.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7927   -2.9596   -7.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.7634   -3.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -1.1126   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.8918    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    0.5128   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    2.0617   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    1.4292   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.3061   -4.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -2.3173   -8.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -3.3420  -10.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844   -6.2757  -12.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378   -6.1119  -13.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5122   -4.4360  -12.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8398   -4.5367  -12.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1907   -4.7277  -14.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9866   -5.6094  -13.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9256   -3.8221  -13.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6425   -5.0192  -16.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2853   -4.9020  -16.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646   -2.2199  -11.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572   -2.3096  -10.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914   -4.7895  -13.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -6.2110  -14.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -8.3058  -15.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -9.7370  -16.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368  -10.0210  -15.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332  -11.7715  -16.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138  -10.2021  -17.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879  -11.6157  -19.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127  -15.3075  -19.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225  -14.6063  -21.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -8.9956  -13.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -7.4901  -12.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -7.3249  -10.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177   -5.9335   -9.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -3.9085   -8.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -2.8428   -6.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6683   -3.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -1.5417   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 59  2  0  0  0  0
  4  5  2  0  0  0  0
  4 63  1  0  0  0  0
  5  6  1  0  0  0  0
  5 64  1  0  0  0  0
  6  7  1  0  0  0  0
  6 58  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 57  2  0  0  0  0
 10 11  2  0  0  0  0
 10 65  1  0  0  0  0
 11 12  1  0  0  0  0
 11 66  1  0  0  0  0
 12 13  1  0  0  0  0
 12 56  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  2  0  0  0  0
 15 16  2  0  0  0  0
 15 67  1  0  0  0  0
 16 17  1  0  0  0  0
 16 68  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  2  0  0  0  0
 21 69  1  0  0  0  0
 22 23  1  0  0  0  0
 22 70  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  2  0  0  0  0
 31 32  2  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 79  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  2  0  0  0  0
 34 35  1  0  0  0  0
 34 53  2  0  0  0  0
 35 36  2  0  0  0  0
 35 80  1  0  0  0  0
 36 37  1  0  0  0  0
 36 81  1  0  0  0  0
 37 38  1  0  0  0  0
 37 52  2  0  0  0  0
 38 39  2  0  0  0  0
 38 82  1  0  0  0  0
 39 40  1  0  0  0  0
 39 83  1  0  0  0  0
 40 41  2  0  0  0  0
 40 51  1  0  0  0  0
 41 42  1  0  0  0  0
 41 84  1  0  0  0  0
 42 43  2  0  0  0  0
 42 85  1  0  0  0  0
 43 44  1  0  0  0  0
 43 51  1  0  0  0  0
 44 45  2  0  0  0  0
 44 86  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  3  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 87  1  0  0  0  0
 52 53  1  0  0  0  0
 52 88  1  0  0  0  0
 53 89  1  0  0  0  0
 54 55  1  0  0  0  0
 54 90  1  0  0  0  0
 55 91  1  0  0  0  0
 56 57  1  0  0  0  0
 56 92  1  0  0  0  0
 57 93  1  0  0  0  0
 58 59  1  0  0  0  0
 58 94  1  0  0  0  0
 59 95  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-15, 1453👍, 0💬