Molecule FYI-1001461

Home > Molecule

A

Molecule Summary:

ID: FYI-1001461
SMILES: CN1CCN(CC1)C1=CC(Cl)=C(C=C1[N+]([O-])=O)C(=O)NC1=CC(=CC=C1C)C1=NC2=CC=CC=C2S1

Received at FYIcenter.com on: 2022-07-30

Molecule ID: FYI-1001461 Edit

Molecule Structure SMILES String: CN1CCN(CC1)C1=CC(Cl)=C(C=C1[N+]([O-])=O)C(=O)NC1=CC(=CC=C1C)C1=NC2=CC=CC=C2S1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001461
FYIcenter.com

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.8650    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6526    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4402    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2278    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2278    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4402    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6526    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0153    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8029    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5905    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8029    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0153    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2278    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2278    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4402    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.2306    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  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
 26 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 35 30  1  0  0  0  0
 36 35  1  0  0  0  0
 36 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001461-3D
FYIcenter.com

 60 64  0  0  0  0  0  0  0  0999 V2000
    2.0982    1.2728   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.4408   -0.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.9311    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    0.1183    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    0.1335    0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -0.3974   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    0.4502   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.0603    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -0.7042    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -0.7048    2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -1.4517    4.2369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6030   -0.0631    2.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    0.5061    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    0.4847    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    1.1392   -1.1205 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2483    0.4105   -2.1194 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2633    2.3761   -1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172    0.1728    2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    1.1716    2.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3436   -0.7237    3.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6036   -0.6789    4.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628    0.0485    3.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9061    0.1748    4.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1204   -0.5345    5.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0952   -1.3044    6.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8232   -1.3727    5.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506   -2.1637    6.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9659    1.0146    3.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2555    0.8214    4.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9829    1.7775    3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3882    1.8615    3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9934    2.8875    2.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2198    3.8225    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8255    3.7584    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2297    2.7271    2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5693    2.4000    2.9146 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    1.2353   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    2.3207   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    0.8968   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    1.9855    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592    0.8630    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.5725    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.9168    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.3819   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -1.4452   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    1.4787   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    0.0455   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -1.1969    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3016    1.0155    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6731   -1.3912    4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5298    0.5239    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0871   -0.4832    6.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2959   -1.8364    7.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773   -2.4962    7.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587   -1.5479    6.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4912   -3.0537    5.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9862    1.1260    3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0785    2.9519    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7027    4.6146    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2178    4.4871    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 36  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 34 35  2  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 1501👍, 0💬