Molecule FYI-1006276

A

Molecule Summary:

ID: FYI-1006276
Names:
InChIKey: JXONINOYTKKXQQ-CQSZACIVSA-N
SMILES: COc3cc([C@H]2C(C#N)=C(N)Oc1c(N)c(N)ccc12)cc(Br)c3OC

Received at FYIcenter.com on: 2023-12-07

Molecule ID: FYI-1006276 Edit

Molecule Structure InChIKey: JXONINOYTKKXQQ-CQSZACIVSA-N

Molecule Structure SMILES String: COc3cc([C@H]2C(C#N)=C(N)Oc1c(N)c(N)ccc12)cc(Br)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006276
FYIcenter.com

 43 45  0  0  1  0  0  0  0  0999 V2000
    3.7984   10.3257    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    2.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4306   10.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144   11.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4306    2.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    0.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    2.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    6.2610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    5.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    7.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    3.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 38  1  0  0  0  0
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 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006276-3D
FYIcenter.com

 43 45  0     1  0  0  0  0  0999 V2000
   -4.4609   -0.8065   -2.5177 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    1.2188    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -1.1077    2.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -1.4919    0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.4043    1.2725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -0.5518    1.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -2.9225   -0.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    4.1085   -0.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    0.7996   -1.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5612   -0.1767   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.1899   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    0.0820    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    2.1119   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -1.3515   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -0.8234    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    2.2568    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6984   -2.2543   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
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 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-14, 338👍, 0💬