Molecule FYI-1005296

A

Molecule Summary:

ID: FYI-1005296
Names:
InChIKey: MVORZMQFXBLMHM-UHFFFAOYSA-N
SMILES: NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O

Received at FYIcenter.com on: 2023-10-22

Molecule ID: FYI-1005296 Edit

Molecule Structure InChIKey: MVORZMQFXBLMHM-UHFFFAOYSA-N

Molecule Structure SMILES String: NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005296
FYIcenter.com

 48 48  0  0  0  0  0  0  0  0999 V2000
    4.8887    3.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    2.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    2.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    6.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    5.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    6.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    2.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    9.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    1.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    9.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    5.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    4.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    5.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    4.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    4.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    8.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    8.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412    5.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    4.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    6.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    8.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    6.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    7.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4545    6.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    4.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    5.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    6.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    7.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    8.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4545   10.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    2.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392   11.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    8.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   10.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    8.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    1.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    8.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   11.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005296-3D
FYIcenter.com

 48 48  0     1  0  0  0  0  0999 V2000
    0.0878   -1.4508    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -3.7804    0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -3.2051   -1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -2.0920   -1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.7975   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -0.6500    0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    2.9479    1.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110    3.3214   -0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    3.4740   -1.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -2.6280   -0.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.7853   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -1.4687    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8484    0.6460    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.0018    0.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1157    1.2800   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    1.4315    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.8428    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    2.7279    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    2.3019    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -2.8849   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.6516   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    2.6422   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -2.1763    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    3.6387    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -1.3911   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -0.7691   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -1.5073    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    0.6411    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    1.2720   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    0.0151   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    0.6774   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    1.2473   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    1.8923    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.4132    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.3046   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -0.4144    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    2.7664    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    3.3296   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    2.9215    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    2.3316   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345    2.7862   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    4.2608   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -3.0015    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -1.3893    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    4.2367    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -4.6932    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -2.9921   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -3.4103   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 524👍, 0💬