Molecule FYI-1003072

A

Molecule Summary:

ID: FYI-1003072
Names:
InChIKey: ZQIXRRRYXUAFHC-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2cc(c1ccc(O)c(C#N)c1)[nH]n2)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003072 Edit

Molecule Structure InChIKey: ZQIXRRRYXUAFHC-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(c1ccc(O)c(C#N)c1)[nH]n2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003072
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    8.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   11.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   12.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   11.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   12.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   10.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    7.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   13.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   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  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  3  2  0  0  0  0
 13 12  1  0  0  0  0
 13  1  1  0  0  0  0
 10 14  3  0  0  0  0
  1 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003072-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.7797    0.0713    1.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    0.0524    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.0925    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    1.2970    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466    1.3856   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441    2.6597   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    3.7009    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590    4.7083   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    5.9934    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220    6.0913    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095    7.3198    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331    8.4684    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    9.6819    2.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116    8.3922    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865    9.5795   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408   10.5136   -1.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    7.1459   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616    4.2354   -1.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126    2.9911   -1.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    0.2454   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.9687   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -1.0347   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -2.2087   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    2.1769    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    3.7129    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9733    5.2030    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.3605    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5797    9.5795    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583    7.0940   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    4.6933   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.3035   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -1.8411   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -2.8565   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  3  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1879👍, 0💬