Molecule FYI-1005077

A

Molecule Summary:

ID: FYI-1005077
Names:
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
SMILES: O=C(NC1CCNCC1)c2[nH]ncc2NC(=O)c3c(Cl)cccc3Cl

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

Molecule ID: FYI-1005077 Edit

Molecule Structure InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NC1CCNCC1)c2[nH]ncc2NC(=O)c3c(Cl)cccc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1005077
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.9894    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2018    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2018    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    3.6222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    3.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    5.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    7.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    8.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    6.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    5.9285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9200    0.0000 Cl  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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  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
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
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 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005077-3D
FYIcenter.com

 42 44  0     0  0  0  0  0  0999 V2000
   -3.6026   -0.3063    2.6446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    0.4111   -2.7650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    1.1059    0.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -2.0991   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9991   -0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.0503    0.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -2.3797   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -0.6672   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -3.4472   -0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    1.2585    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    1.9111   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    0.9855    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    1.1537   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263    0.2738    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    0.0622    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -1.2425    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.5267   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -2.9198   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9843   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    0.1642   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    0.5254    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    0.8434   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    1.6040    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.9221   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    2.3024    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    1.9557    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    2.9388   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    1.9826   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    0.3894    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452    1.9421    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    0.1721   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    1.7119   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    0.2030    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.7536    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    0.4915   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -0.8118    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -2.5363    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -3.5868   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    0.3107    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    1.9138    2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    2.4772   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098    3.1424    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 1770👍, 0💬