Molecule FYI-1003919

A

Molecule Summary:

ID: FYI-1003919
Names:
InChIKey: WPLOOJLSWIHXCU-UHFFFAOYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(NC(=O)C(C)Cl)C1)CC2)c(OC)c3)nc4NC5CCOCC5

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

Molecule ID: FYI-1003919 Edit

Molecule Structure InChIKey: WPLOOJLSWIHXCU-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003919
FYIcenter.com

 46 50  0  0  0  0  0  0  0  0999 V2000
    2.3899   17.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   16.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   15.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   14.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   13.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   14.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   15.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   16.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   16.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646   15.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   17.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   13.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   12.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   11.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   10.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    9.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646   10.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646   11.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    8.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    7.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    5.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    7.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    4.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    2.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    1.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    2.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    9.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    8.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   13.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   12.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   11.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   10.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    9.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   10.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   11.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    2.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    2.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    3.4495    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3798    0.0000 C   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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003919-3D
FYIcenter.com

 94 98  0  0  1  0  0  0  0  0999 V2000
    8.0326    0.8099   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.9158   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    3.0214   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    3.2161    0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    3.8535    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    3.8074    2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    3.4358    2.9424 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    4.0292    2.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    4.3945    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    4.9772    0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    6.2652    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    6.5386    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    7.7910    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    8.8301   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   10.0109   -0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    9.8835   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   10.9899   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   12.4033   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   12.9764   -0.2775 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4465   12.6456   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   13.3119   -1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   14.7937   -1.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   15.3153   -3.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   15.1816   -1.5996 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4701   16.6117   -1.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   17.3148   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   16.7467   -1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   18.8295   -1.4865 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9170   19.5053   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   19.4742   -2.5131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   14.4743   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   12.4509   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   11.2048    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    8.5670   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    9.4339   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   10.3721   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    7.2856   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    4.3561   -1.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    3.6420   -1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    3.5163   -3.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    3.3717   -4.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754    4.7403   -5.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    4.7304   -6.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    3.7890   -7.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    2.4672   -6.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    2.2995   -5.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.1254   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    0.6144   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810    1.0906    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    1.4529   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8547    2.3201   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9516    3.1540    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741    3.2983    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    4.5263    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    5.7686    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    7.9368    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485    9.9579    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    8.9246   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   10.8625   -2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   10.8704   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   13.0436   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   12.9698    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   11.5626   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   13.0095   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   12.9230   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   14.9016   -3.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   15.0782   -4.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   16.4022   -3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   14.9169   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   17.0762   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   19.0404   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   19.2933   -2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   19.1367   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   20.5908   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   14.8394    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   14.8156   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   13.3317    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   12.5957   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   11.1706    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   11.2778    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   10.8106   -2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   11.1963   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    9.9044   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    7.1052   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    4.0788   -3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    3.0107   -4.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072    5.1895   -4.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846    5.4360   -4.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458    4.5245   -6.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    5.7202   -6.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    2.2576   -6.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    1.7732   -7.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    1.3016   -4.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    2.3336   -5.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  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 52  1  0  0  0  0
  7 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  2  0  0  0  0
 10 11  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  2  0  0  0  0
 12 13  2  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 18  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 61  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 33  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 44  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 91  1  0  0  0  0
 45 92  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2864👍, 0💬