Molecule FYI-1002991

A

Molecule Summary:

ID: FYI-1002991
Names:
InChIKey: JVGYVDSLCBTVDC-UHFFFAOYSA-N
SMILES: Cc5ccc(n1nccn1)c(C(=O)N4CCN(c3nc2cc(Cl)cc(C)c2o3)CCC4C)c5

Received at FYIcenter.com on: 2023-05-04

Molecule ID: FYI-1002991 Edit

Molecule Structure InChIKey: JVGYVDSLCBTVDC-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc5ccc(n1nccn1)c(C(=O)N4CCN(c3nc2cc(Cl)cc(C)c2o3)CCC4C)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002991
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.4451    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8591    3.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    4.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    4.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    8.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    6.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    4.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2551    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911    1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3512    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5079    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7693    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8739    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1353    4.0071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7172    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4558    3.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1604    4.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    0.0000    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  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
  8  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  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 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  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  2  0  0  0  0
 22 18  1  0  0  0  0
 23  5  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
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 31 25  1  0  0  0  0
 32 31  1  0  0  0  0
 32 23  2  0  0  0  0
 26 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002991-3D
FYIcenter.com

 58 62  0  0  1  0  0  0  0  0999 V2000
   -2.3948   -2.6292    5.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -2.8840    3.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -3.5172    4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -3.7626    2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -3.4636    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -3.7610    0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -4.0173   -0.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -4.1528   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -4.0741   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -3.9114    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -2.8753    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -2.4235    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -1.7286   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -2.7071   -0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -2.1907   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -3.2876   -2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483   -3.9724   -2.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -4.1051   -3.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6377   -4.2284   -3.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8581   -4.1915   -4.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0312   -4.1963   -5.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8943   -4.0885   -6.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3154   -4.0297   -7.8972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6399   -3.9981   -7.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538   -4.0101   -6.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -3.9081   -7.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467   -4.1037   -5.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -4.0839   -4.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685   -4.1273   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -4.5886    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -3.4704    0.8541 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.3037   -2.5477    1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -2.5097    2.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -2.8552    6.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -3.2665    5.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -1.5820    5.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -3.8061    4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -4.2229    2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -4.3034   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -4.1377   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -1.4634   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -1.6326   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -4.0326   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -2.7868   -3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0001   -4.2555   -5.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859   -3.9028   -8.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276   -3.7245   -8.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -4.8350   -7.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -3.0823   -6.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   -4.8970   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809   -3.2021   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -5.3163   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -5.1267    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -3.9989    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -2.0946    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890   -1.7058    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980   -3.1149    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   -1.8990    2.6540 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 33  2  0  0  0  0
  3  4  2  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1613👍, 0💬