Molecule FYI-1006815

A

Molecule Summary:

ID: FYI-1006815
Names:
InChIKey: YEOCISKWBIROMW-QHCPKHFHSA-N
SMILES: CN(C)CCSSCCNC(=O)[C@H](CNC(=O)c2cccc(Oc1ccccc1)c2)Cc3ccccn3

Received at FYIcenter.com on: 2024-01-18

Molecule ID: FYI-1006815 Edit

Molecule Structure InChIKey: YEOCISKWBIROMW-QHCPKHFHSA-N

Molecule Structure SMILES String: CN(C)CCSSCCNC(=O)[C@H](CNC(=O)c2cccc(Oc1ccccc1)c2)Cc3ccccn3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006815
FYIcenter.com

 37 39  0  0  1  0  0  0  0  0999 V2000
    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    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
    3.6373    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    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    7.0000    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
  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 13  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
 25 24  2  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  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34 26  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36 24  1  0  0  0  0
 37 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006815-3D
FYIcenter.com

 71 73  0  0  1  0  0  0  0  0999 V2000
   16.6932   -0.8401  -10.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8479   -1.7330  -10.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5344   -1.1124   -9.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7601   -3.0575  -10.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300   -4.0775  -10.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7682   -5.6587  -10.9447 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6947   -6.7809   -9.5876 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692   -5.9385   -9.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0586   -6.6527   -8.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4611   -6.7443   -7.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2411   -5.7293   -6.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6845   -4.6804   -6.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7389   -6.0173   -4.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2146   -4.9667   -3.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7360   -3.6249   -4.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   -2.9081   -3.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6820   -3.3802   -2.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7755   -1.5075   -3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339   -0.7260   -4.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4350    0.5801   -4.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    1.1175   -4.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2413    0.3806   -3.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3103    0.8719   -2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515    2.2079   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2228    3.0004   -1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3653    4.3597   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6358    4.9172   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7646    4.1139   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6220    2.7624   -1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779   -0.9439   -2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715   -6.1216   -4.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8508   -6.5551   -3.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -5.7149   -2.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3033   -6.1714   -1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0128   -7.4525   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1262   -8.2168   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432   -7.8028   -3.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8051    0.1298  -10.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2776   -0.6640  -11.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7003   -1.2538  -11.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6417   -0.1179   -9.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9218   -1.6829   -9.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   -1.0078  -10.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7783   -3.4573  -10.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3510   -2.9440  -11.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9142   -3.6997   -9.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3729   -4.2500   -9.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855   -5.9019  -10.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2059   -4.9145   -9.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8765   -7.6723   -9.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061   -6.1123   -8.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0241   -7.5440   -7.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3025   -6.9834   -4.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -4.8839   -4.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4187   -5.2894   -2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222   -3.2011   -5.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298   -1.1072   -4.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8606    1.1903   -5.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8685    2.1277   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2227    2.5820   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4819    4.9799   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.9739   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7558    4.5422   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5067    2.1443   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4386   -1.5365   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7152   -5.1715   -5.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6079   -6.8592   -5.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9265   -4.7116   -3.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799   -5.5293   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4622   -7.8396   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8588   -9.2187   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  2  0  0  0  0
 13 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 11  1  0  0  0  0
 13 53  1  1  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  2  0  0  0  0
 19 20  2  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  2  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 35 36  2  0  0  0  0
 35 70  1  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 421👍, 0💬