Molecule FYI-1002330

A

Molecule Summary:

ID: FYI-1002330
Names:
InChIKey: XTZCZKQZBSPMMZ-UHFFFAOYSA-N
SMILES: Cc5ccc(c3nnc4ccc(N2CCC(C(=O)NCCN1CCCCC1)CC2)nn34)cc5

Received at FYIcenter.com on: 2023-02-27

Molecule ID: FYI-1002330 Edit

Molecule Structure InChIKey: XTZCZKQZBSPMMZ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc5ccc(c3nnc4ccc(N2CCC(C(=O)NCCN1CCCCC1)CC2)nn34)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002330
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5896    7.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0202    8.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6278    8.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6911    9.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237   10.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869   11.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8175   11.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849   10.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    9.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807   12.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    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
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18  4  1  0  0  0  0
 19 18  2  0  0  0  0
 19  1  1  0  0  0  0
 20  1  1  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  1  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  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
 33 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002330-3D
FYIcenter.com

 66 70  0     0  0  0  0  0  0999 V2000
   -2.5914   -0.6236   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    1.2424   -0.2711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556   -0.3509    0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    0.8996   -1.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    0.7099    0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    1.1815    0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    2.5197    1.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    1.2620    1.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    1.4309   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    2.4378   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    0.7113   -2.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.8469    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    0.1803   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891   -1.7464    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    0.2378    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9303   -2.6009    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0783   -0.5519    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7740   -2.0225    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.4511   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    0.4422   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    0.1327   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    1.6024    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    3.0346    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    3.4121    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.4611    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.4757    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -0.9262    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193   -1.8298    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257   -1.3782   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -3.1851    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -2.7335   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -3.6369   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -5.0861   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    1.9804   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    2.8250   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    3.2956   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.4237   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -0.1126   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    2.6074    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.0669    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -0.6734   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -0.1957   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0163   -1.8073    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663   -2.2007   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0890    1.2679    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1781    0.2770    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6294   -3.6243    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5350   -2.6604   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7639   -0.4663    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5917   -0.1211    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7068   -2.5879    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322   -2.1214    2.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768    0.2864    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038    1.5135   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    0.3939   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013   -0.9231   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    1.8168   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    3.7616    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    4.4382    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -1.4941    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -0.6891   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566   -3.8797    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -3.0734   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -5.5592   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -5.2307   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -5.6001   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 57  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  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
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  2  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 2399👍, 0💬