Molecule FYI-1006638

A

Molecule Summary:

ID: FYI-1006638
Names:
InChIKey: VJJORTZSARSRSV-UHFFFAOYSA-N
SMILES: Cc3c(c1ccc(Cl)cc1)c(=O)oc4cc(OCCn2ccnn2)ccc34

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

Molecule ID: FYI-1006638 Edit

Molecule Structure InChIKey: VJJORTZSARSRSV-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3c(c1ccc(Cl)cc1)c(=O)oc4cc(OCCn2ccnn2)ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006638
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.9153    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    7.0000    0.0000 Cl  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 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15  3  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
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 22 23  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006638-3D
FYIcenter.com

 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.2751   -3.0027   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -1.5218   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -0.9940   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -1.8534   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -2.2956    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458   -3.0789    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -3.4196   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7646   -4.3722   -0.0955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -2.9902   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -2.2080   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    0.4801   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    0.9651    0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    1.2965   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    0.7665   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    1.7065    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.2767    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    2.1038   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    3.3776    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    4.1821    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    5.4677    1.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    6.7101    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    7.5546    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    6.8188    2.8391 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    5.5360    2.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.0932   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -1.0252   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -0.6066   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -3.6256   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -3.3147    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -3.2493   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -2.0202    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -3.4080    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -3.2498   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -1.8648   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    2.7559   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    3.2187    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    3.9515    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    4.3490   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    3.6539    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    6.8868   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    8.6338    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.4479    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.0809    0.0066 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  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 1229👍, 0💬