Molecule FYI-1003110

A

Molecule Summary:

ID: FYI-1003110
Names:
InChIKey: AUJKAZPNMXBSIW-NKPNRJPBSA-N
SMILES: Oc1ccccc1.Sc1nncn1/N=C/c2cccc(Cl)c2

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003110 Edit

Molecule Structure InChIKey: AUJKAZPNMXBSIW-NKPNRJPBSA-N

Molecule Structure SMILES String: Oc1ccccc1.Sc1nncn1/N=C/c2cccc(Cl)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003110
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.8000    6.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4669    7.6482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805    7.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    9.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    8.8359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    7.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    6.8359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    5.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    2.6998    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  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  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  2  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003110-3D
FYIcenter.com

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.5570    0.0405   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.0097   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.1998   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -1.1933   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    0.0188    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    1.2265   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    1.2219   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -0.0238    2.0931 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.0789    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    0.9291    0.8036 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    0.4477    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186   -0.8337   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -1.2300    0.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.4370    0.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224   -3.4800    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -4.8411    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -5.0729    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -6.3756    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -7.4427   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -7.2012   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234   -8.5131   -0.4631 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.9055   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -0.8675   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -2.1452   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -2.1311    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    0.0229    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    2.1697    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    2.1571   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    1.0568    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -1.4880   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -3.4258    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -4.2497    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -6.5659    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -8.4560   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099   -5.7373   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
$$$$

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2023-06-12, 3109👍, 0💬