Molecule FYI-1003768

A

Molecule Summary:

ID: FYI-1003768
Names:
InChIKey: LRWDLNZYQIQPIY-UHFFFAOYSA-N
SMILES: C=C(CS)OCCOCCOc4ccc3c(=O)cc2oc1cc(N(CC)CC)ccc1nc2c3c4

Received at FYIcenter.com on: 2023-07-26

Molecule ID: FYI-1003768 Edit

Molecule Structure InChIKey: LRWDLNZYQIQPIY-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(CS)OCCOCCOc4ccc3c(=O)cc2oc1cc(N(CC)CC)ccc1nc2c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003768
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   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  2  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
 12 11  1  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  2  0  0  0  0
 24 12  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 10  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
 29  9  1  0  0  0  0
 30 29  1  0  0  0  0
 30  6  1  0  0  0  0
 31 27  2  0  0  0  0
 32  7  1  0  0  0  0
 33 32  2  0  0  0  0
 33  4  1  0  0  0  0
 34  3  1  0  0  0  0
 35 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003768-3D
FYIcenter.com

 65 68  0  0  0  0  0  0  0  0999 V2000
    0.6072   -2.4655    5.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -2.4574    5.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -3.1009    6.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -4.8209    6.4189 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -1.7606    4.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037   -1.8088    4.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   -1.1243    3.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -1.0952    3.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -2.3975    3.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2881   -2.2806    3.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309   -3.6011    3.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1812   -3.6935    3.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494   -2.6056    4.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115   -2.8165    4.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9111   -4.1202    4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580   -4.2991    4.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1247   -3.3488    4.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8736   -5.6686    4.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0795   -6.7350    4.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472   -7.9935    4.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7922   -9.0629    4.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3753  -10.3284    4.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6037  -11.4952    4.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1891  -12.7404    4.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4833  -13.0533    4.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6268  -12.9934    5.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4026  -13.8716    5.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9508  -13.6332    6.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2199  -11.3197    4.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6343  -10.0485    4.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4173   -8.9008    4.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8107   -7.6317    4.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001   -6.6047    4.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0566   -5.2191    4.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6843   -4.9981    4.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -2.9543    6.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -1.9772    4.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -3.1117    7.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -2.5491    7.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -5.2715    6.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -2.8513    4.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -1.3004    5.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -0.0860    3.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -1.5994    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.9137    2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -3.0032    4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231   -1.7415    4.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -1.7136    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7026   -1.5796    4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   -1.9608    4.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442   -5.7702    4.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4477  -10.3772    4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6944  -12.3928    3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4492  -14.0656    3.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7847  -11.9795    5.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5591  -13.3164    4.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4421  -13.6448    6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0120  -14.7837    5.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5495  -14.0843    4.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8120  -13.4716    7.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3953  -14.5004    7.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2984  -12.7592    6.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5547  -12.1766    4.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5593   -9.9614    4.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9968   -5.8397    4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  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
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  2  0  0  0  0
 13 14  2  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  2  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  2  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-03, 727👍, 0💬