Molecule FYI-1003904

A

Molecule Summary:

ID: FYI-1003904
Names:
InChIKey: KWDNDBSQLVBZLH-UHFFFAOYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(CNCS)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003904 Edit

Molecule Structure InChIKey: KWDNDBSQLVBZLH-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(CNCS)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003904
FYIcenter.com

 44 48  0  0  0  0  0  0  0  0999 V2000
   10.9099   18.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9099   16.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   16.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   14.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   14.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   14.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   16.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   16.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   16.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   16.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   18.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   14.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9099   14.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9099   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1226   11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1226   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9099    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 S   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
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  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
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 35  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003904-3D
FYIcenter.com

 93 97  0  0  1  0  0  0  0  0999 V2000
    6.1703   -4.2409   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -5.1040   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -4.6875    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -5.2332    1.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -4.7074    2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -5.2739    2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -6.4504    1.7573 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -4.7372    3.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -3.6980    3.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -3.1561    4.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -3.0765    5.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -2.1180    6.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.9808    7.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -2.7854    8.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -2.4879    9.5026 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040   -1.0689    9.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540   -0.8888   10.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.7540   12.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -1.1109   13.1867 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3120    0.1676   13.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    0.0238   14.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483   -0.8483   15.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -0.9841   16.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -2.1590   15.3292 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3798   -3.0816   16.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274   -4.3853   16.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -5.2691   17.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -6.7744   16.2785 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -1.9493   14.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -3.2041   11.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -3.3116   10.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.7958    7.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536   -4.8013    7.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -4.6799    8.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -3.8899    6.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -3.2298    2.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879   -3.6949    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113   -3.1134    1.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2366   -1.8490    2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -0.7744    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321    0.3515    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4320   -0.1464    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657   -0.7383    2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   -2.0154    2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -4.5103   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -3.1760   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -4.3800   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643   -5.0639   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182   -6.1519   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -6.8379    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -6.8825    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -2.9585    3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -1.4407    5.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.2017    8.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.7676   10.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -0.4152    9.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.1760   11.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -1.1824   10.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -1.8427   12.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    0.6674   14.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    0.8733   12.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    1.0274   14.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.3423   13.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960   -0.0132   16.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066   -1.6631   16.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050   -1.3446   17.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5596   -2.6876   14.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804   -2.5973   17.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2299   -3.2379   17.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859   -4.8510   15.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -4.8256   17.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -5.5362   17.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -6.1394   15.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -1.4667   14.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882   -2.9048   14.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -3.8351   12.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -3.6610   11.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -2.9654   11.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -4.3603   10.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -5.5277    8.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805   -4.8076    9.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601   -3.7605    8.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -4.6435    5.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5503   -3.7775    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802   -1.5473    2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077   -0.3567    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -1.2459    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.0928    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    0.8718    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1192   -0.0166    3.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5111   -0.9689    2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659   -2.3835    3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022   -2.7808    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2  3  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  2  0  0  0  0
 12 13  2  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 84  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 39 85  1  0  0  0  0
 40 41  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 41 42  1  0  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2736👍, 0💬