Molecule FYI-1001516

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Molecule Summary:

ID: FYI-1001516
SMILES: C#CC1=CC=CC2=C1C=C(NC(NCCCN)=O)N=C2N

Received at FYIcenter.com on: 2022-08-22

Molecule ID: FYI-1001516 Edit

Molecule Structure SMILES String: C#CC1=CC=CC2=C1C=C(NC(NCCCN)=O)N=C2N

Download SDF Download SVG Structure in 2D SDF:

FYI-1001516
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  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  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  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 20 19  2  0  0  0  0
 20  7  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001516-3D
FYIcenter.com

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.9000    0.2751   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    0.2253   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    0.2599   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    1.5348   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    1.6709    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    0.5336    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850   -0.7685    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -0.9195   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -2.2453   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647   -3.3399    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -4.6240   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -5.8483   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   -5.9349    0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977   -7.1618    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -8.0130    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -8.5213    2.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -9.3603    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -6.8373   -0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602   -3.1944    0.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.9385    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885   -1.8728    0.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.3601   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    2.4290   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    2.6566    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    0.6677    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -2.4113   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764   -4.6882   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923   -5.0450    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -6.8623   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232   -7.7585   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412   -7.4405    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -8.8797    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714   -7.6821    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -9.1145    2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -8.7506    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -9.6803    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287   -2.8254    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3302   -1.3268    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$

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2022-10-01, 3668👍, 0💬