Molecule FYI-1003979

A

Molecule Summary:

ID: FYI-1003979
Names:
InChIKey: VYPUSPCBGYPBAR-UHFFFAOYSA-N
SMILES: c4cnc3ccc(c2nnc(SCC1CCOCC1)o2)cc3c4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003979 Edit

Molecule Structure InChIKey: VYPUSPCBGYPBAR-UHFFFAOYSA-N

Molecule Structure SMILES String: c4cnc3ccc(c2nnc(SCC1CCOCC1)o2)cc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003979
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.6704    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8472    2.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6702    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1008    5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7085    5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8856    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  2  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  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003979-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.9492    0.2089   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.2291   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    1.5382    0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.8092    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    1.0986    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    0.3788    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -0.6656    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -1.4091   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -2.3841   -0.8130 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -2.6841   -0.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -1.8805    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -1.8534    1.2925 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909   -1.6203   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -1.5892    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487   -1.2514   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2343   -1.3414   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5563   -2.6290   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8697   -2.8979    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627   -2.9117    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   -1.0457    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.9758   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -0.2497   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.5412   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.0048   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.8495   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.9125    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    0.6571    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215   -0.6674   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2116   -2.4154   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0291   -0.7883    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138   -0.2473   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243   -1.9615   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5324   -0.5709    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8280   -1.1911   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551   -2.1542    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2003   -3.8768    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -3.1048    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1109   -3.7371    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -1.7875   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -1.3482   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2628👍, 0💬