Molecule FYI-1006634

A

Molecule Summary:

ID: FYI-1006634
Names:
InChIKey: XCCQMSMLIOPXMC-UHFFFAOYSA-N
SMILES: COc4ccc(c3c(C)c2ccc(OCn1ccnn1)cc2oc3=O)cc4

Received at FYIcenter.com on: 2024-01-07

Molecule ID: FYI-1006634 Edit

Molecule Structure InChIKey: XCCQMSMLIOPXMC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(c3c(C)c2ccc(OCn1ccnn1)cc2oc3=O)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006634
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   10.7029    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    7.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0072    9.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903    8.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 14  1  0  0  0  0
 19 11  2  0  0  0  0
 19  7  1  0  0  0  0
 20  3  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
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006634-3D
FYIcenter.com

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.4879    4.5169    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.4602    0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    3.1519    1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    3.9687    2.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    3.4544    2.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    2.0999    2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    1.3811    3.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    0.0856    4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286   -1.0354    3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -0.0161    4.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.8253    3.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.5163    3.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    0.5722    4.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    1.0585    4.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    0.3072    3.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    1.0502    3.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    2.1904    3.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    2.4053    3.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    1.4144    2.2268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    0.5857    2.2096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    1.3078    5.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    1.0173    5.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    1.9154    5.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.0906    5.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    2.8472    5.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    1.3824    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    1.8914    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    4.4718    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    5.4808    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.4289    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    4.9933    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    4.0950    3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -1.2795    4.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956   -0.7604    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -1.9532    3.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -1.6086    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.1068    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -0.6215    3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.1210    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    2.7275    4.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804    3.2000    3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    2.1633    5.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    0.3553    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    1.2560    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  2  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 208👍, 0💬