Molecule FYI-1005065

A

Molecule Summary:

ID: FYI-1005065
Names:
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
SMILES: CCC(CO)Nc3nc(NCc1ccccc1)c2ncn(C(C)C)c2n3

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005065 Edit

Molecule Structure InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(CO)Nc3nc(NCc1ccccc1)c2ncn(C(C)C)c2n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005065
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.4082    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   11.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    2.1000    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  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005065-3D
FYIcenter.com

 52 54  0     1  0  0  0  0  0999 V2000
    5.4705   -1.8798    1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    2.6930   -0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -2.0430    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.2939   -0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    2.7410   -0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.9228    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    0.1841    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    3.1743   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -2.1325    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3426    1.3902   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    1.4417   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -3.5383   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.2262    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.8468    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    3.4661   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    2.8163    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.7060   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -1.8133    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -3.9101   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.0384    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -0.7586    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155   -0.5606    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -0.7019   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861   -0.3015    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837   -0.4427   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700   -0.2425    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    4.2697   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -1.4264   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -4.2858    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -3.6072   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -2.8867    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    4.5460   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    1.7385    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    3.3057    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    3.1440    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    2.9601   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    3.1880   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    1.6233   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -0.8145    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -2.5324    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    1.0733    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813   -4.8886   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -3.9718   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -3.1781   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.6948   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.5919    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.2152    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -0.6024    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -0.8544   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -0.1451    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164   -0.3963   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1370   -0.0404    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 47  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2860👍, 0💬