Molecule FYI-1004581

A

Molecule Summary:

ID: FYI-1004581
Names:
InChIKey: NKWHHZONLXJYSX-UHFFFAOYSA-N
SMILES: Cc2cc(/C(N)=N/OC(=O)Nc1ccc(Br)cc1)no2

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004581 Edit

Molecule Structure InChIKey: NKWHHZONLXJYSX-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(/C(N)=N/OC(=O)Nc1ccc(Br)cc1)no2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004581
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.0655    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.8624    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.5701    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  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
 15 13  1  0  0  0  0
 16 15  2  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
 20 18  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004581-3D
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.0550    0.1243    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -0.2040    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -1.3043    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -0.9479    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -1.7657    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -1.1597    0.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -2.9528    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -3.6390   -0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -4.9672    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -5.3563    1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -5.7205   -0.9431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -7.1026   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -7.9676   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -9.3233   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -9.8192   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553  -11.6418   -1.8511 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -8.9759   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -7.6216   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    0.2893    1.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.7516    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -0.7183   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    0.3596    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    0.9857   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -2.2344   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -0.3661    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -1.8039    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -5.1725   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -7.6169    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -9.9734    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -9.3583   -3.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673   -6.9789   -3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

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2023-09-23, 2147👍, 0💬