Molecule FYI-1011458

A

Molecule Summary:

ID: FYI-1011458
Names:
InChIKey: KZJWDPNRJALLNS-UHFFFAOYSA-N
SMILES: CCC(CCC(C)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C)C(C)C

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011458 Edit

Molecule Structure InChIKey: KZJWDPNRJALLNS-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(CCC(C)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C)C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1011458
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.0251    9.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126   10.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002    9.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   10.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    9.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   10.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629   11.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    9.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    9.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    8.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    7.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    6.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    6.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    8.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002    7.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126    7.2813    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  1  0  0  0  0
  5  4  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 28  3  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011458-3D
FYIcenter.com

 80 83  0  0  1  0  0  0  0  0999 V2000
    3.5132    3.0208    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    1.9170    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.5134    0.7279 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7352    0.5389    2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.8824    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.8448    4.3987 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5038    1.8053    4.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.2182    5.1379 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2720    0.9452    6.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -0.5365    6.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -0.9170    5.6219 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1227   -1.7557    5.9478 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6421   -3.0950    6.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -3.9102    6.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -3.3702    7.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -4.3014    8.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -3.7199    9.8251 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2649   -3.6319   10.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -2.3389    9.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -1.3669    8.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -1.8707    7.4910 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.5420   -1.6496    6.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -0.9846    6.8955 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5397    0.3202    6.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    1.1720    5.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    0.3954    4.9076 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7393    0.0438    3.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.5737    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -0.7012   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -1.9567    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    3.9179    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555    2.7104    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    3.3047    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    1.8819   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    2.2024    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    0.2384    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    1.2588    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -0.4211    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    0.1483    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    1.8654    2.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.1689    4.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    2.8205    4.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    1.4823    4.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.8637    5.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    2.2805    4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    1.5263    7.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.1765    7.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.7376    7.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.1121    6.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -1.5158    4.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -1.9641    5.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -2.9841    7.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -3.6367    5.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -4.9765    7.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015   -5.3009    8.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800   -4.4244    8.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576   -4.3768   10.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -3.2942    9.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216   -1.9458   10.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995   -2.4156    9.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.1952    9.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710   -0.3924    8.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352   -2.3289    7.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -1.8069    5.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -0.6309    6.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -0.6593    7.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    0.9392    6.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488    0.0967    5.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    1.8658    6.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    1.8450    4.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.9255    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -0.3764    3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7267    3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -0.2892    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.9148   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    0.2098   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -1.5131   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -2.2541    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -2.7192    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.9760    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  2  0  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 21  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 24  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  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 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 807👍, 0💬