Molecule FYI-1004612

A

Molecule Summary:

ID: FYI-1004612
Names:
InChIKey: DLSJIJCYLWIPFC-UHFFFAOYSA-O
SMILES: O=c3[nH]c(Nc2ccc(N1CC[NH2+]CC1)cn2)nc4cnccc34

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004612 Edit

Molecule Structure InChIKey: DLSJIJCYLWIPFC-UHFFFAOYSA-O

Molecule Structure SMILES String: O=c3[nH]c(Nc2ccc(N1CC[NH2+]CC1)cn2)nc4cnccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004612
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   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
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    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
  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
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  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
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004612-3D
FYIcenter.com

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.3055    2.7315   -4.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.3036   -3.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    2.5281   -2.3148 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    2.1548   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    2.5231   -0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    3.6611   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    3.9115    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    5.0080    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    5.8579   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    6.9250   -0.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    6.9644   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    7.5553   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    8.8746   -1.7193 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0835    8.7901   -2.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    8.2092   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    5.5116   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    4.4514   -1.2572 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290    1.4572   -0.6500 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    1.1441   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    0.4484   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    0.1549   -2.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810    0.5714   -3.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6696    1.2607   -3.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    1.5394   -2.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.1443   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653    2.3151    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    3.2607    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0863    7.5797    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    5.9666    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    7.7477   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    6.8904   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    9.5830   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    9.1978   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    9.8030   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    8.1491   -3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    8.9023   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    8.1286   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    6.0720   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111    0.1069   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    0.3349   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838    1.5829   -4.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2023👍, 0💬