Molecule FYI-1009937

A

Molecule Summary:

ID: FYI-1009937
Names:
InChIKey: SSNHGLKFJISNTR-UHFFFAOYSA-N
SMILES: C=C(C)C1CCC(C)=CC1c2c(O)cc(CCCCC)cc2O.CCCCCc1cc(O)c2c(c1)OC(C)(C)C3CCC(C)=CC23

Received at FYIcenter.com on: 2024-05-20

Molecule ID: FYI-1009937 Edit

Molecule Structure InChIKey: SSNHGLKFJISNTR-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(C)C1CCC(C)=CC1c2c(O)cc(CCCCC)cc2O.CCCCCc1cc(O)c2c(c1)OC(C)(C)C3CCC(C)=CC23

Download SDF Download SVG Structure in 2D SDF:

FYI-1009937
FYIcenter.com

 46 49  0  0  0  0  0  0  0  0999 V2000
    6.9099   12.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686   11.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   11.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    9.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    9.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    7.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    7.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    5.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    5.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    5.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    6.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342    4.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    3.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465    3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    4.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    5.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104   13.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049   12.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104   10.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049    9.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    8.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049    7.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    6.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049    4.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    4.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1886    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1886    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5777    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2723    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5777    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2723    4.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5777    6.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1886    6.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    7.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    4.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    3.6090    0.0000 O   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  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  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23  8  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  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
 38 33  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 41 32  1  0  0  0  0
 42 41  2  0  0  0  0
 42 29  1  0  0  0  0
 43 39  1  0  0  0  0
 44 39  1  0  0  0  0
 45 35  1  0  0  0  0
 46 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009937-3D
FYIcenter.com

106109  0  0  1  0  0  0  0  0999 V2000
    1.3147    0.4853    1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    0.5662    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.6734    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    1.7588    0.4660 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1340    2.8136    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    3.8072   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    4.1624   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    5.3460   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    3.5311    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    2.4263    0.9843 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3804    2.9887    2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    4.1341    2.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    5.0673    1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    4.4621    4.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    3.6780    5.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    4.0394    6.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    3.9769    6.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    2.6052    6.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    2.6254    7.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    1.2732    7.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.5766    4.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    2.2695    3.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    1.1653    3.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -1.0482   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.7848   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -1.7455   -2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -1.7402   -3.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -0.3684   -4.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    0.3623   -4.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -0.1344   -4.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    0.7417   -4.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059    0.6663   -3.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    2.0719   -5.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    2.5291   -4.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    1.7287   -4.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    3.8272   -4.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    4.1644   -6.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    3.1205   -7.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    5.3874   -6.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    4.3198   -6.3144 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9569    4.4763   -5.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1676    5.0120   -6.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366    4.6404   -7.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3508    5.7278   -8.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408    3.5460   -7.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    2.9244   -6.7974 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9522   -0.3932    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    1.2521    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.5446    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -0.5529    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -0.9329    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.2329   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    3.3626    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    2.3605   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    4.7450   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    3.4200   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    5.9320   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    5.0363   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    6.0237   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    3.8141    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    1.6833    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    5.1066    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    5.3489    4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    5.0313    6.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062    3.3603    7.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    4.7324    6.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    4.2625    8.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    1.8512    7.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    2.3103    5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    3.3824    6.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    2.9062    8.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    0.9803    6.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    1.3125    7.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    0.4973    7.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.9967    5.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    0.7273    3.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -0.3073   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.0331   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -0.9458   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -0.8510   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    0.2438   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -2.7629   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -1.4759   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -2.1090   -4.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -2.4533   -4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    0.2895   -4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -0.4751   -5.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -1.1419   -4.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    0.9824   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    2.2426   -4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    2.9590   -6.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    2.0810   -7.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    3.4526   -8.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    5.1245   -5.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    5.6973   -7.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318    6.2240   -5.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940    5.1900   -6.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    3.4886   -4.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142    4.9928   -4.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367    4.5621   -5.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    6.0917   -5.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4234    5.9475   -8.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8379    6.6818   -8.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    5.4998   -9.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679    3.5511   -8.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731    2.3867   -7.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 60  1  0  0  0  0
 10 11  1  0  0  0  0
 10 61  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 62  1  0  0  0  0
 14 15  1  0  0  0  0
 14 63  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 18  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 19  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 19 20  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 21 22  1  0  0  0  0
 21 75  1  0  0  0  0
 22 23  1  0  0  0  0
 23 76  1  0  0  0  0
 24 25  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 26  1  0  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 27  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 27 28  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 29  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  2  0  0  0  0
 30 88  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 89  1  0  0  0  0
 33 34  2  0  0  0  0
 33 46  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 90  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 41  1  0  0  0  0
 40 46  1  0  0  0  0
 40 97  1  0  0  0  0
 41 42  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42 43  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44102  1  0  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 45 46  1  0  0  0  0
 45105  1  0  0  0  0
 46106  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-29, 154👍, 0💬