Molecule FYI-1005590

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A

Molecule Summary:

ID: FYI-1005590
Names:
InChIKey: PKDGVIDISYJYFY-UHFFFAOYSA-N
SMILES: CCCc1c(C(=O)O)oc2cc(Cl)ccc12

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005590 Edit

Molecule Structure InChIKey: PKDGVIDISYJYFY-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCc1c(C(=O)O)oc2cc(Cl)ccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1005590
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3902    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    0.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1570    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8570    0.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8570    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687    5.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005590-3D
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.7043    1.1588    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    0.5193    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    1.2326   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    1.2578   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    2.3813   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    3.8016   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    4.3329   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    4.5211   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    2.0013   -0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    0.6456   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590   -0.1218   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798   -1.5051   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   -2.5286   -0.8104 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3069   -2.0767   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -1.2705   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    0.1291   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    0.6138    2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    2.1991    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    1.1368    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.5305    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -0.5344    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    2.2493   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    0.7336   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8908    3.9135   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    0.3369   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -3.1589   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -1.7293   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 2157👍, 0💬