Molecule FYI-1005314

A

Molecule Summary:

ID: FYI-1005314
Names:
InChIKey: KIPTWUDGMQWZAV-UHFFFAOYSA-N
SMILES: CC(C)C7=C(c5cc3c(NCc1cc(Br)ccc1n2cnnn2)[o+][nH][nH]c3c(c4ccccc4)c5c6ccccc6)CN(O)C=C7

Received at FYIcenter.com on: 2023-10-24

Molecule ID: FYI-1005314 Edit

Molecule Structure InChIKey: KIPTWUDGMQWZAV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C7=C(c5cc3c(NCc1cc(Br)ccc1n2cnnn2)[o+][nH][nH]c3c(c4ccccc4)c5c6ccccc6)CN(O)C=C7

Download SDF Download SVG Structure in 2D SDF:

FYI-1005314
FYIcenter.com

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7834    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.7834    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  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  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  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
 28 24  1  0  0  0  0
 29 14  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 13  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 39 34  1  0  0  0  0
 40 33  2  0  0  0  0
 40 11  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 46 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005314-3D
FYIcenter.com

 78 84  0  0  0  0  0  0  0  0999 V2000
    1.5762   -0.6011   -2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -0.0127   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -1.1065    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    1.2811   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    2.3803   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    2.3350    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.6664    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.4650    3.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    0.8209    4.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    0.6707    4.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.1992    4.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    2.7109    4.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    3.5004    4.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    4.8542    4.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.7680    5.1798 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    5.5052    3.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    4.7850    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    3.3843    3.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    2.7059    2.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    3.2155    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080    2.2288    1.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637    1.0852    1.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    1.3631    2.6333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    0.4167    5.2642 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1621    0.7521    5.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    1.3355    3.9118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    1.8422    2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    2.5542    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    2.8957    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    3.6148    2.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    3.8694    2.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436    3.5159    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    2.8651    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    2.5070    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    2.8238    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    3.4684   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    4.5740   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    4.9931   -1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    4.4081   -3.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    3.3928   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.9245   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    3.7173   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.6503   -1.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    4.8942   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    2.5677   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    1.4256   -1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -1.4056   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.0299   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    0.1523   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    0.2210   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -1.4338   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -1.9767    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -0.7776    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    1.2555    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.1950    5.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    0.6142    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    0.9389    5.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    3.0521    5.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    6.5685    3.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    5.3536    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127    4.2629    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278    0.0634    5.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    1.8551    3.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    3.9872    3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    4.3692    3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956    3.7613    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550    2.6405   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    1.9750   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    5.0862    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    5.7697   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    4.7157   -4.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    2.9327   -3.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    2.0802   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    4.0128    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    4.4965   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649    5.4469   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    2.7189   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.6332   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  2  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  2  0  0  0  0
  7  8  2  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  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 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 59  1  0  0  0  0
 17 18  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 61  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 32 33  2  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  2  0  0  0  0
 37 69  1  0  0  0  0
 38 39  1  0  0  0  0
 38 70  1  0  0  0  0
 39 40  2  0  0  0  0
 39 71  1  0  0  0  0
 40 41  1  0  0  0  0
 40 72  1  0  0  0  0
 41 73  1  0  0  0  0
 42 43  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 76  1  0  0  0  0
 45 46  2  0  0  0  0
 45 77  1  0  0  0  0
 46 78  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1525👍, 0💬