Molecule FYI-1001406

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Molecule Summary:

ID: FYI-1001406
SMILES: N[C@H](COc1cncc(-c2nc(-c3ccccc3)ns2)c1)Cc1ccccc1

Received at FYIcenter.com on: 2022-07-11

Molecule ID: FYI-1001406 Edit

Molecule Structure SMILES String: N[C@H](COc1cncc(-c2nc(-c3ccccc3)ns2)c1)Cc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001406
FYIcenter.com

 28 31  0  0  1  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   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
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    9.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4376   10.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8682   11.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4758   11.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6529   10.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    7.1229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   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 C   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
  2  1  1  1  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  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  2  0  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
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 19  1  0  0  0  0
 20 10  1  0  0  0  0
 21  9  2  0  0  0  0
 21  5  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001406-3D
FYIcenter.com

 48 51  0  0  1  0  0  0  0  0999 V2000
    2.4099    1.8154   -0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.3508    0.1689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9695   -0.1803    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    0.3463    1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    0.0689    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    0.6955    2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    0.5679    3.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.2216    2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.8946    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -1.7208    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -2.7965   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -3.3094   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -4.5513   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -5.2640   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112   -6.4651   -2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -6.9643   -3.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632   -6.2631   -2.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097   -5.0629   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648   -2.6438   -0.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -1.3365    0.3271 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -0.7518    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.0585    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990    0.4334    1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    1.2366    2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563    1.6900    2.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351    1.3444    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.5364    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    0.0777    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.1891    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    2.2318    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.0873   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    0.1467   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.2756    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    1.3430    3.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -0.3016    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -4.8927   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -7.0123   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -7.9026   -3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649   -6.6485   -3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -4.5325   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.2781   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.1538    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.2893    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    1.5120    3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114    2.3094    3.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    1.7011    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    0.2604    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   -0.5651   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2 31  1  6  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-07, 1212👍, 0💬