Molecule FYI-1010731

A

Molecule Summary:

ID: FYI-1010731
Names:
InChIKey: YBVRIYCXEHPKFW-UHFFFAOYSA-N
SMILES: COc5cc(C(c1ccccc1)c2ccccc2)c(/N=C(C(C)(C)C)/C(C)(C)C)c(C(c3ccccc3)c4ccccc4)c5

Received at FYIcenter.com on: 2024-07-08

Molecule ID: FYI-1010731 Edit

Molecule Structure InChIKey: YBVRIYCXEHPKFW-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5cc(C(c1ccccc1)c2ccccc2)c(/N=C(C(C)(C)C)/C(C)(C)C)c(C(c3ccccc3)c4ccccc4)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1010731
FYIcenter.com

 44 48  0  0  0  0  0  0  0  0999 V2000
    7.8434    8.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4286    7.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696    7.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169    5.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463    6.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901    5.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407    4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060    7.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    6.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    8.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    9.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060    8.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    9.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272   10.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   11.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   10.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    9.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   10.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   11.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    8.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    6.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    4.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    4.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060    4.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    4.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484    4.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696    6.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712    6.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4889    6.0322    0.0000 C   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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  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
 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  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 30  2  0  0  0  0
 31 11  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 38 33  1  0  0  0  0
 39 32  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 44 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010731-3D
FYIcenter.com

 89 93  0  0  0  0  0  0  0  0999 V2000
    2.6142   -0.9332   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.0117   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    1.1353   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    2.2789    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    3.5486    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    4.7451    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    4.9636   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    4.4016   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    4.7745   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    5.6641   -2.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    6.1662   -2.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    5.8196   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    4.8062    1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    4.5109    3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    4.7865    4.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    5.3559    4.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    5.6247    3.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    5.3635    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    3.6324   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    4.8822   -0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    5.1520    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    4.1000    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7340    3.6842   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5395    4.2680    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334    3.2451    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    6.6694    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    6.7280    1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    7.0902   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    7.7806    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    2.4073   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    2.1503   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278    0.7711   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -0.0980   -2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088   -1.2152   -2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6238   -1.5732   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789   -0.7864   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    0.3350   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401    2.7004   -3.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    3.3333   -3.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    3.8524   -5.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    3.7526   -5.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315    3.1559   -5.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5420    2.6521   -3.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    1.2412   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -1.7550   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -1.3913   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -0.4432   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    2.2149    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    5.6483    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    3.7152   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    4.3794   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    5.9606   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    6.8480   -3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    6.2430   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    4.1068    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    4.5868    5.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    5.6070    5.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    6.0748    3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    5.6591    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    4.1327   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    4.0713   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    2.6089   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102    4.7709    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9672    3.2592    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5488    4.7159    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754    2.5856    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735    3.9099    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    2.6868    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4550    6.1667    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289    6.3141    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697    7.7452    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841    6.4074   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    8.0563    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    7.1749   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    7.6242    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299    7.8846   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427    8.7484    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    2.8088   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    0.1242   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699   -1.8241   -3.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488   -2.4334   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435   -1.0617    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    0.8714    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    3.4559   -3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    4.3465   -5.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    4.1522   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    3.0864   -5.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418    2.2137   -3.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    0.3780   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 44  2  0  0  0  0
  4  5  2  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  2  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  2  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 33 79  1  0  0  0  0
 34 35  1  0  0  0  0
 34 80  1  0  0  0  0
 35 36  2  0  0  0  0
 35 81  1  0  0  0  0
 36 37  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  2  0  0  0  0
 39 40  2  0  0  0  0
 39 84  1  0  0  0  0
 40 41  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  2  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 87  1  0  0  0  0
 43 88  1  0  0  0  0
 44 89  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 236👍, 0💬