Molecule FYI-1002532

A

Molecule Summary:

ID: FYI-1002532
Names:
InChIKey: WKXPQJNIIYFTPC-OAQYLSRUSA-N
SMILES: CC(C)Nc4cc(c3ccc2c(C(=O)N[C@H](CO)c1cccc(Cl)c1)nn(C)c2c3)ccn4

Received at FYIcenter.com on: 2023-04-08

Molecule ID: FYI-1002532 Edit

Molecule Structure InChIKey: WKXPQJNIIYFTPC-OAQYLSRUSA-N

Molecule Structure SMILES String: CC(C)Nc4cc(c3ccc2c(C(=O)N[C@H](CO)c1cccc(Cl)c1)nn(C)c2c3)ccn4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002532
FYIcenter.com

 33 36  0  0  1  0  0  0  0  0999 V2000
    1.2124   14.8699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   11.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    8.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    7.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    8.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5642    8.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0683    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0051    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5725    3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5092    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3113    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746    5.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766    1.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7073    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    6.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    5.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  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
 16 12  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 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 19  2  0  0  0  0
 30 15  1  0  0  0  0
 31 14  1  0  0  0  0
 32  8  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002532-3D
FYIcenter.com

 59 62  0  0  1  0  0  0  0  0999 V2000
   -0.0299    7.8699   -9.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    7.4987   -8.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    6.0041   -7.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    7.8246   -7.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    7.5851   -6.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    7.3266   -6.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    7.0577   -5.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    6.7447   -5.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    6.0495   -6.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809    5.8560   -6.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    6.3911   -5.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213    6.4232   -4.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9554    5.7330   -5.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8044    5.0397   -6.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846    5.9333   -4.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4684    5.3291   -5.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8219    5.4112   -6.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1299    4.4990   -7.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7076    3.9716   -4.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0748    2.8028   -4.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3461    1.5524   -4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2696    1.4429   -3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8950    2.5892   -2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0604    2.4546   -1.6019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6048    3.8438   -3.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952    7.1617   -3.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    7.4657   -3.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    8.1235   -1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7594    7.0619   -4.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    7.2057   -4.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    7.1678   -4.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    7.5156   -4.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    7.7093   -5.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    7.5877   -9.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    7.3598  -10.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    8.9468   -9.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    8.0872   -7.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    5.3814   -8.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    5.7289   -8.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    5.7411   -6.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    8.8170   -8.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    7.3203   -7.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    5.6557   -7.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642    5.3250   -6.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1513    6.4880   -3.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1925    6.0138   -4.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225    6.4196   -7.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912    5.2183   -6.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1655    4.6220   -7.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    2.8444   -5.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8435    0.6645   -4.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4977    0.4656   -2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1000    4.7208   -3.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115    8.1105   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101    7.5803   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1757    9.1525   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    7.7278   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    7.0005   -3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    7.6572   -3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  2  0  0  0  0
  6  7  2  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  2  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 16 46  1  1  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 2512👍, 0💬