Molecule FYI-1005598

A

Molecule Summary:

ID: FYI-1005598
Names:
InChIKey: MECSLPTUYZMKCW-XMMPIXPASA-N
SMILES: Cc4cc3N=C(c1ccc(O)cc1)C[C@](C)(c2ccc(O)cc2)Nc3cc4C

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005598 Edit

Molecule Structure InChIKey: MECSLPTUYZMKCW-XMMPIXPASA-N

Molecule Structure SMILES String: Cc4cc3N=C(c1ccc(O)cc1)C[C@](C)(c2ccc(O)cc2)Nc3cc4C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005598
FYIcenter.com

 52 55  0  0  0  0  0  0  0  0999 V2000
    7.1769    9.4402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    9.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144    7.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737   10.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3905    7.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7498    9.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2582    8.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185    6.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    8.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424    6.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   10.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    9.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   10.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    8.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   11.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    9.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   10.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    4.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686    2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344    8.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6175   11.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   11.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    1.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   10.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   11.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8990    6.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    7.4937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    6.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   10.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092   11.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336   10.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   11.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    7.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   12.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    8.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    5.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    4.2993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    3.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152    1.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8713    9.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0105    8.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4270    7.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5294   11.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4852   12.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6466   10.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  1  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  2  0  0  0  0
  9 12  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
  9 13  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 11 19  1  0  0  0  0
  7 25  1  0  0  0  0
  6 26  1  0  0  0  0
 18 27  1  0  0  0  0
 24 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005598-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
    0.8801    0.0466   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.0002    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.1941    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    1.2157    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    2.4879    0.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    2.8335   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    4.2177   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886    4.8662    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706    6.1704    1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460    6.8209    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    8.0978    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.1903   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630    4.8925   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023    1.8940   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.7183   -0.6297 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5777    1.2277    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -0.1337   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    0.0922   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078   -0.5643   -3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919   -1.4604   -4.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5076   -2.0799   -5.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108   -1.7293   -3.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0637   -2.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108   -0.1216    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -0.0067    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -1.2000    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2146   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -2.5285   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    1.0708    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -0.5325    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.3580   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    2.1453    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    4.3570    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    6.6564    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8699    8.4523    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1974    6.7144   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    4.4476   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478    2.4195   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    1.5542   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    1.7199    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    1.9523   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802    0.3973    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.8134   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126   -0.3460   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3504   -1.6841   -5.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -2.4285   -4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939   -1.2524   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586   -1.0655    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -2.1474    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -3.3585   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -2.5137   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -2.7361    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 2146👍, 0💬