Molecule FYI-1002683

A

Molecule Summary:

ID: FYI-1002683
Names:
InChIKey: BDUHCSBCVGXTJM-PLYLYKGUSA-N
SMILES: COc5ccc(C3=NC(c1ccc(Cl)cc1)[C@@H](c2ccc(Cl)cc2)N3C(=O)N4CCNC(=O)C4)c(OC(C)C)c5

Received at FYIcenter.com on: 2023-04-18

Molecule ID: FYI-1002683 Edit

Molecule Structure InChIKey: BDUHCSBCVGXTJM-PLYLYKGUSA-N

Molecule Structure SMILES String: COc5ccc(C3=NC(c1ccc(Cl)cc1)[C@@H](c2ccc(Cl)cc2)N3C(=O)N4CCNC(=O)C4)c(OC(C)C)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002683
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
   13.8702    4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6557    3.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4414    4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2269    3.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    6.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6514    7.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7094    9.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336   10.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633   11.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   12.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   13.3726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   10.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    9.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    7.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    6.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    7.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4476    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    5.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    5.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    4.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    3.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6433    3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517    1.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2269    6.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2269    7.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4414    8.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6557    7.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4414   10.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4414    5.8610    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  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25  7  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 34 28  1  0  0  0  0
 35  6  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  1  0  0  0  0
 40 35  2  0  0  0  0
 40  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002683-3D
FYIcenter.com

 70 74  0     1  0  0  0  0  0999 V2000
   -4.8416   -5.2082   -2.2382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    5.7017    2.1221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -2.4759    1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    2.1978   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -3.4461    4.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -0.7076   -2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.6572    0.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.9048   -1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -1.3386    1.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -1.1923    4.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.4623    0.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0316    0.7706   -0.8159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0903    0.0754   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -1.6582   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    2.0104   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -1.5508    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -0.1130   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -0.0368    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.4675    2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -2.5542   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -1.8603   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.0283    3.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594    2.8518    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.3108   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.9533   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -2.4311    3.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -1.3790   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -3.6522   -1.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009   -2.9583   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    3.9936    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    3.4525    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -3.8542   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.7536   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -1.5788   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    4.2939    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822   -0.5124   -1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    3.2477   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    4.3168   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    3.8060   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    0.4260   -2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.2766    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    0.6025   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.7809    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.0524    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -2.4219    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -3.4094    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -2.4238   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -1.1680    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    0.8611    3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    0.1757    3.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    2.6272    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    1.6621   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -2.2244   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.1524    5.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -4.3399   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541   -3.1028   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    4.6362    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    3.6737    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    1.6087   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -2.5674   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    2.8808   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    4.7109   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    5.1479   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    3.9029   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    4.1909   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    3.0443   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    4.6292   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506    0.0900   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    1.2057   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    0.8045   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  4 37  1  0  0  0  0
  5 26  2  0  0  0  0
  6 36  1  0  0  0  0
  6 40  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 26  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 26  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 28  1  0  0  0  0
 20 47  1  0  0  0  0
 21 29  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 30  1  0  0  0  0
 23 51  1  0  0  0  0
 24 31  2  0  0  0  0
 24 52  1  0  0  0  0
 25 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 53  1  0  0  0  0
 28 32  2  0  0  0  0
 28 55  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 30 35  2  0  0  0  0
 30 57  1  0  0  0  0
 31 35  1  0  0  0  0
 31 58  1  0  0  0  0
 33 36  2  0  0  0  0
 33 59  1  0  0  0  0
 34 36  1  0  0  0  0
 34 60  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1487👍, 0💬