Molecule FYI-1002123

A

Molecule Summary:

ID: FYI-1002123
Names:
InChIKey: LRHFESYLGCFKIL-UHFFFAOYSA-N
SMILES: O=C(NCc1ccccc1)c5cccc6c(N2CC3CC2CN3C(=O)Nc4ccc(Br)cc4)cccc56

Received at FYIcenter.com on: 2023-02-02

Molecule ID: FYI-1002123 Edit

Molecule Structure InChIKey: LRHFESYLGCFKIL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCc1ccccc1)c5cccc6c(N2CC3CC2CN3C(=O)Nc4ccc(Br)cc4)cccc56

Download SDF Download SVG Structure in 2D SDF:

FYI-1002123
FYIcenter.com

 37 42  0  0  0  0  0  0  0  0999 V2000
   15.4440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5045    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7246    2.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7851    3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0052    4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0656    5.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9060    6.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    7.5041    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.6860    5.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6255    4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3449    2.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2614    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1898    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100    4.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    5.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281    7.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    5.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460    4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    5.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    4.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    5.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    5.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    6.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460    3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281    3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281    4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908    2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9301    3.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652    1.6096    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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  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  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 21  2  0  0  0  0
 31 20  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 19  1  0  0  0  0
 34 15  1  0  0  0  0
 35 14  1  0  0  0  0
 36 35  1  0  0  0  0
 36 12  1  0  0  0  0
 37 35  1  0  0  0  0
 37 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002123-3D
FYIcenter.com

 64 69  0  0  1  0  0  0  0  0999 V2000
    1.5771    0.4545    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.6120    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -1.4340    1.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874   -0.9575    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -2.0471    3.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -2.7872    4.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -3.7392    5.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -3.9583    5.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -3.2474    4.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -2.3061    3.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -0.9730   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -0.1653   -2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488   -0.0729   -3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310   -0.5568   -2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -1.2683   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -1.9522   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809   -1.8049   -0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565   -2.7557    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099   -2.2757    1.8854 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7684   -0.7683    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604   -0.9856    0.9141 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6967   -1.8736    1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -2.6628    2.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -3.6116    3.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -3.8321    3.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -4.2226    4.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -5.2090    5.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   -5.8938    5.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -6.7969    6.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145   -7.0369    7.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779   -8.2218    8.7804 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4220   -6.4039    7.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067   -5.4943    5.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -3.2144   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -3.8955   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -3.1866   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.7721   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -2.2763    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.1603    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -0.4944    3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -2.6124    4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -4.2975    5.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -4.6794    5.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -3.4151    4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -1.7512    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.3986   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.4308   -4.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -0.4440   -3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9297   -2.6302   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -3.7991    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090   -2.5674    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457   -0.2768    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109   -0.2290    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -0.0734    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -2.5541    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192   -1.2746    2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051   -3.7824    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -5.7452    4.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -7.2920    6.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967   -6.6049    7.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564   -5.0015    5.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975   -3.6362   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -4.9478   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -3.7202   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  2  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  2  0  0  0  0
 12 13  2  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  2  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  2  0  0  0  0
 35 63  1  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 2318👍, 0💬