Molecule FYI-1008992

A

Molecule Summary:

ID: FYI-1008992
Names:
InChIKey: DZXPRNPGMAUEQJ-UHFFFAOYSA-N
SMILES: Cc3oc2ncnc(Nc1cccc(Cl)c1)c2c3C(=O)NCCO

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1008992 Edit

Molecule Structure InChIKey: DZXPRNPGMAUEQJ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3oc2ncnc(Nc1cccc(Cl)c1)c2c3C(=O)NCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1008992
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0621    5.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    1.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8560    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844    3.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884    7.2395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8926    4.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4600    3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0906    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    2.3719    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  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  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 17  1  0  0  0  0
 24 15  2  0  0  0  0
 24 11  1  0  0  0  0
 24  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008992-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
   -5.2482   -2.3297    0.4040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    1.8427    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -1.6993   -1.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -4.2306    1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    0.4005   -0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -2.0202    0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    3.4604    0.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    2.6283    0.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    1.1702   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    0.0860   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.5458   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    2.2291    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    1.4082    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -1.2401   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -0.0731   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -3.3787   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    0.3683   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    3.5654    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -4.3884    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.8256    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    1.5312   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -0.8568    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    1.5001   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    0.3061   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -0.5138   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -0.0732   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -1.1086   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    0.4680    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -1.6169    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -3.5139    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -3.5045   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    4.5318    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -5.4076    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -4.2408   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.7317    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    2.4709   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431    2.4035   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    0.2965   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374   -4.8929    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

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2024-05-05, 711👍, 0💬