Molecule FYI-1006423

A

Molecule Summary:

ID: FYI-1006423
Names:
InChIKey: VZPPTFKEWNQSCG-BHGWPJFGSA-N
SMILES: COc3cc(/C=N/c1sc(C)c(C)c1C(=O)NCc2ccco2)cc(OC)c3OC

Received at FYIcenter.com on: 2023-12-15

Molecule ID: FYI-1006423 Edit

Molecule Structure InChIKey: VZPPTFKEWNQSCG-BHGWPJFGSA-N

Molecule Structure SMILES String: COc3cc(/C=N/c1sc(C)c(C)c1C(=O)NCc2ccco2)cc(OC)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006423
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.2451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    4.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    1.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    5.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254    5.7622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6177    7.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    9.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    7.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    8.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849    7.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    9.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   10.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   11.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   12.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   13.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   13.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175   12.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006423-3D
FYIcenter.com

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.0261   -0.9570    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.1986   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.8990    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.5861    2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    1.2293    3.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.7637    4.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -0.2271    4.9785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.6401    6.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.4483    7.5766 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.7447    8.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -0.3899   10.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -1.9644    8.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -3.1914    8.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -1.9146    6.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -3.0851    5.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -4.1678    6.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -2.9238    4.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -3.9988    3.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -4.3247    2.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -4.7814    3.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -4.9548    2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -4.5865    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -4.2063    1.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    2.2539    3.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    2.6097    2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    3.5837    1.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    4.2606    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    1.9359    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    2.3213   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892    2.2495   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -1.5147   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -0.6624    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.6261    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -0.1821    2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.3038    5.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.6405   10.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.0500   10.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.5048   10.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -3.0157    9.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -4.0090    8.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -3.5069    8.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -2.0115    4.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963   -3.6650    2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -4.8969    3.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -4.9729    4.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271   -5.3073    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -4.5452    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    2.7438    4.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    4.9108    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    3.5620    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    4.8922    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.8611   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    2.6550   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    1.2302   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 1241👍, 0💬