Molecule FYI-1001833

Home > Molecule

A

Molecule Summary:

ID: FYI-1001833
SMILES: COC(C=C1)=CC=C1CNC[C@@H](C[C@@H]2CC3)N3C[C@@H]2C4=CC(C5=CC6=CC=CC=C6C=C5)=NN4C

Received at FYIcenter.com on: 2022-12-22

Molecule ID: FYI-1001833 Edit

Molecule Structure SMILES String: COC(C=C1)=CC=C1CNC[C@@H](C[C@@H]2CC3)N3C[C@@H]2C4=CC(C5=CC6=CC=CC=C6C=C5)=NN4C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001833
FYIcenter.com

 35 40  0  0  1  0  0  0  0  0999 V2000
   11.3237    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3237    1.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879    4.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522    4.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    3.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    3.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    2.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    4.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    6.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    8.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   10.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262   10.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   12.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   13.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391   13.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   12.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   12.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   10.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    8.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    7.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4815    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  5  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  6  0  0  0
 13 12  1  0  0  0  0
 14 13  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  1  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 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 23  1  0  0  0  0
 33 22  2  0  0  0  0
 34 33  1  0  0  0  0
 34 20  1  0  0  0  0
 35 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001833-3D
FYIcenter.com

 69 74  0  0  1  0  0  0  0  0999 V2000
    2.1717    7.8402    4.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187    7.4614    5.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    6.1227    5.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    5.1160    4.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    3.7835    4.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    5.7746    6.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    4.4418    6.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    3.4242    6.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.9889    6.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    1.5147    7.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.0763    7.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.3571    8.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6253    0.3521    9.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -0.6903   10.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1803   -1.5189    9.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374   -2.1157    8.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916   -1.8349    8.1210 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4551   -2.3413    9.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -1.6848   10.6215 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8055   -1.0777   11.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.2250   11.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    0.1975   12.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    1.3036   13.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.2509   14.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    1.9611   14.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    1.7888   16.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.9148   16.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    2.5457   15.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    3.0733   14.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    2.7243   13.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    2.9890   12.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    2.2647   12.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -1.0561   12.7355 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -1.8014   12.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -3.1970   11.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    8.9070    4.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    7.3602    3.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    7.5772    3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    5.3215    3.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    3.0117    4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    6.5417    7.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    4.2213    7.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    1.9466    6.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    1.3641    5.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533    1.6876    7.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.4875    6.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.1820    8.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -0.0553    7.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    1.0782    9.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023    0.9358    8.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580   -0.2009   11.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5222   -2.3133   10.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484   -0.8798    9.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -3.1985    8.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -1.7269    7.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -3.4265    9.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763   -2.2397    9.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -2.4743   11.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.1104   11.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    0.4943   15.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658    1.4798   16.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    1.5002   17.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    2.6361   15.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    3.6441   13.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    3.6570   11.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    2.3561   11.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -3.5452   12.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -3.7890   11.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -3.2864   10.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4 39  1  0  0  0  0
  5  8  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  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
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 11  1  0  0  0  0
 12 48  1  6  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 51  1  1  0  0  0
 15 16  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 58  1  1  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  2  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-06, 2865👍, 0💬