Molecule FYI-1006813

A

Molecule Summary:

ID: FYI-1006813
Names:
InChIKey: VTNUXANAIHNZCM-JOCHJYFZSA-N
SMILES: CN(C)CCSSCCNC(=O)[C@H]1CCCN1C(=O)c3cccc(Oc2ccccc2)c3

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

Molecule ID: FYI-1006813 Edit

Molecule Structure InChIKey: VTNUXANAIHNZCM-JOCHJYFZSA-N

Molecule Structure SMILES String: CN(C)CCSSCCNC(=O)[C@H]1CCCN1C(=O)c3cccc(Oc2ccccc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006813
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   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
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    2.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3760    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4163    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7479    2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7882    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1197    3.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1601    4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4916    4.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5321    4.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2409    6.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9095    6.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8690    5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4971    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1657    5.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1253    4.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671    1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793    2.9229    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  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  1  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  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 18  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 16  1  0  0  0  0
 29 15  2  0  0  0  0
 30 14  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006813-3D
FYIcenter.com

 63 65  0  0  1  0  0  0  0  0999 V2000
   18.6963   -4.6280    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0690   -3.6261    2.6633 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6182   -3.6365    2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -3.8976    4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8652   -2.8638    5.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3559   -3.2351    6.7717 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3706   -1.7420    7.8007 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6038   -2.1406    7.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2212   -3.5471    8.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8438   -3.8878    7.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4637   -4.4409    6.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2693   -4.7184    5.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9319   -4.6229    6.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5871   -6.0946    6.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989   -6.6107    7.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   -5.4313    8.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1834   -4.2487    7.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5507   -3.0461    7.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8465   -2.9297    8.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6794   -1.8607    6.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954   -0.9832    6.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538    0.0842    5.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7954    0.2832    5.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167   -0.5110    5.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201   -0.3946    4.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5963    0.8537    4.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3114    2.0183    5.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7614    3.2477    4.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    3.3102    3.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9182    2.1362    2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4370    0.9063    3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517   -1.5647    6.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4776   -4.4160    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3491   -5.6431    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7863   -4.6029    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3871   -3.4873    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   -2.8064    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1566   -4.5757    2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5258   -3.8782    4.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1001   -4.9055    4.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7743   -2.8943    5.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2048   -1.8574    4.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3683   -1.9887    6.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0152   -1.3926    8.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3300   -3.6277    9.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8487   -4.3087    7.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114   -3.6591    8.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6113   -4.0348    5.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3164   -6.6457    5.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -6.1859    5.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007   -6.8666    7.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8749   -7.5052    7.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4434   -5.3133    9.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587   -5.5375    8.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6952   -1.1325    7.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063    0.7574    5.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100    1.0802    4.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7195    1.9906    5.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4852    4.1606    5.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9082    4.2707    3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    2.1812    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146   -0.0060    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7559   -2.1292    6.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  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 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 11  1  0  0  0  0
 13 48  1  6  0  0  0
 14 15  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  2  0  0  0  0
 21 22  2  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  2  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1844👍, 0💬