Molecule FYI-1002510

A

Molecule Summary:

ID: FYI-1002510
Names:
InChIKey: MKLLTWSSCWXGBC-CGIDYGBMSA-N
SMILES: C=CCN/C(=C(S)/C=O)N(/C=C(\\C=C\\c1ccccc1)/C(=O)OC)\\C(C)=C/2CCCCC2

Received at FYIcenter.com on: 2023-04-05

Molecule ID: FYI-1002510 Edit

Molecule Structure InChIKey: MKLLTWSSCWXGBC-CGIDYGBMSA-N

Molecule Structure SMILES String: C=CCN/C(=C(S)/C=O)N(/C=C(\C=C\c1ccccc1)/C(=O)OC)\C(C)=C/2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002510
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  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
 32 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002510-3D
FYIcenter.com

 64 65  0  0  0  0  0  0  0  0999 V2000
    3.2180    4.1090    1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    4.0900    2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    3.1154    3.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    2.3091    2.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.9118    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.0746    2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.5789    2.0883 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -1.4085    2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -2.2336    2.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.3984    1.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002   -0.0848    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    0.5205   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    1.9189   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    2.9287    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884    4.2668    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657    5.2968    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    6.5584    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424    6.8046    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    5.7793    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9419    4.5149    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -0.4568   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255   -1.5831   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    0.0778   -2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3235   -0.8340   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413    0.1854    2.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1758    0.2969    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081   -0.1134    4.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751   -0.4876    5.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    0.4244    6.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150    0.5551    7.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.8905    6.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -0.1648    5.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    4.8731    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    3.3581    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    4.8806    3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    2.5301    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.7394    3.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179    2.6296    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    0.4765    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526   -1.7379    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -1.1602    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8104    2.0879   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7482    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016    5.1204    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    7.3452    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7746    7.7910    1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4210    5.9597    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    3.7249    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818   -0.2603   -3.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -1.3093   -3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9271   -1.5847   -2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2487    0.5390    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250   -0.6377    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942    1.1142    2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488   -0.4779    4.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259   -1.5252    5.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948    1.4181    6.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035    0.0320    7.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    1.3252    7.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -0.3917    7.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623    1.8818    5.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    0.9382    6.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    0.0233    4.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -1.1666    5.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  2  0  0  0  0
  8 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 1688👍, 0💬