Molecule FYI-1002577

A

Molecule Summary:

ID: FYI-1002577
Names:
InChIKey: JBSXFLPQDRRPCL-UHFFFAOYSA-N
SMILES: O=C(Nc1ccccc1c3nc(c2ccccc2)no3)c4ccc(Cl)cc4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002577 Edit

Molecule Structure InChIKey: JBSXFLPQDRRPCL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccccc1c3nc(c2ccccc2)no3)c4ccc(Cl)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002577
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.6559    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2253    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    3.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9986    0.0000 Cl  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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002577-3D
FYIcenter.com

 41 44  0     0  0  0  0  0  0999 V2000
   -1.7355   -5.8919   -0.4200 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    3.3593   -0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -1.8966    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -0.2599    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709    1.4546    0.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    3.2444   -0.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    2.1756    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    0.9405    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    2.2649   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    3.3545    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.8856    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    2.0977   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    3.2997    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -1.5640    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    2.0652    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.5647    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -2.6422   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282    2.2496   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.3616    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -3.8675    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -2.3822   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -4.8794    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -3.3940   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030    1.7312   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -0.1567    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -4.6427   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537    0.5281    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    4.3332    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -0.1483   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228   -0.0213    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    4.2179    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    2.0243    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -4.0665    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.4413   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    3.1894   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.1964    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -5.8471    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -3.1983   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785    2.2641   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -1.0939    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463    0.1244    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 25  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1674👍, 0💬