Molecule FYI-1006073

A

Molecule Summary:

ID: FYI-1006073
Names:
InChIKey: MJJVORBCNQQRMU-VDKGTLNTSA-N
SMILES: CC=C(C)C(=O)OC1CC2CC(C(C1)N2C)OC(=O)C(=CC)C

Received at FYIcenter.com on: 2023-11-25

Molecule ID: FYI-1006073 Edit

Molecule Structure InChIKey: MJJVORBCNQQRMU-VDKGTLNTSA-N

Molecule Structure SMILES String: CC=C(C)C(=O)OC1CC2CC(C(C1)N2C)OC(=O)C(=CC)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1006073
FYIcenter.com

 50 51  0     1  0  0  0  0  0999 V2000
    5.5329   -1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4216   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329   -0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096    2.0947    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4318    0.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1730    1.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0329   -0.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7741    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819   -0.1603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4096    2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1876    0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1273   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8934    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6518   -0.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    1.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314   -0.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5791    1.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587   -1.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362   -1.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574   -0.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727    3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196    3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466    2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -1.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115   -1.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4086   -1.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904   -1.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7857    1.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -2.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0451    0.6818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4157   -0.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6210   -0.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 14  1  0  0  0  0
 12  2  1  1  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006073-3D
FYIcenter.com

 50 51  0     1  0  0  0  0  0999 V2000
   -2.7801   -0.1674   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -0.2458   -0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372    1.9436    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.2086    1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -2.0380    0.5150 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6367   -1.3110   -0.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1290   -0.9648    1.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3790   -0.0197   -0.3831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0861    0.1787    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.0106   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -0.6022    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -0.1594   -0.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6508   -2.7954    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    0.8963   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.4933    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917    0.5904   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    0.3051   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346   -0.3028   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    1.1805    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -1.0190   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    1.3525   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    1.0400    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    1.4470   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -1.9079   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -1.2753    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    0.8289   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    0.0980    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    1.1572    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.9527   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.4927   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    0.1842    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -1.4624    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    0.8879   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -2.1829    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -3.3292    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -3.5578    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3699   -0.1895   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -0.0663   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717   -1.3514   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5063    1.8249    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937   -1.1985   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1475   -1.8370   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -1.0828   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    2.2611    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7135    0.7650    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222    0.2749   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8235    1.9950    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646    2.3542   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519    0.6029   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059    1.5129    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1373👍, 0💬