Molecule FYI-1003253

A

Molecule Summary:

ID: FYI-1003253
Names:
InChIKey: ABNHYFNEPLHVLN-UHFFFAOYSA-N
SMILES: CN(C(=O)Cn1ccnc1)C(c2ccccc2)c3ccc(Cl)cc3

Received at FYIcenter.com on: 2023-05-29

Molecule ID: FYI-1003253 Edit

Molecule Structure InChIKey: ABNHYFNEPLHVLN-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C(=O)Cn1ccnc1)C(c2ccccc2)c3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003253
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  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  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
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 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 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003253-3D
FYIcenter.com

 42 44  0     1  0  0  0  0  0999 V2000
   -6.1682    2.3214    0.3406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    1.2814   -1.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    0.5725   -0.8902 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.6613    0.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    1.7536    0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    0.0030    0.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0061    0.5868    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -1.5147    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    0.8008   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.9103   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.4201    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    1.7234    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -0.0132   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -2.2312    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -2.1929   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    2.2598    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    0.5233   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -3.6258    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -3.5876   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    1.6598    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -4.3041    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.2888    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.8715    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.4092    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    0.2792    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    0.1261   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1638    1.0949   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    1.0312    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.6442    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    2.2021    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -0.8950   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -1.7154    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.6965   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    3.1461    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    0.0461   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -4.1838    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -4.1166   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -5.3900    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.3397    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    2.7965    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176    0.0122    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1307👍, 0💬