Molecule FYI-1004388

A

Molecule Summary:

ID: FYI-1004388
Names:
InChIKey: ROKJMDATRWPZPI-UHFFFAOYSA-N
SMILES: CC3CCN(Cc2csc(NC(=O)c1ccccn1)n2)CC3

Received at FYIcenter.com on: 2023-09-04

Molecule ID: FYI-1004388 Edit

Molecule Structure InChIKey: ROKJMDATRWPZPI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3CCN(Cc2csc(NC(=O)c1ccccn1)n2)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004388
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
   11.9480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3786    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    3.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.1835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9863    1.4253    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  1  0  0  0  0
  6  5  1  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  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  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
 19 14  1  0  0  0  0
 20 10  2  0  0  0  0
 20  7  1  0  0  0  0
 21  5  1  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004388-3D
FYIcenter.com

 42 44  0     0  0  0  0  0  0999 V2000
   -0.4600    3.2341    0.7220 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -1.0083   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    0.3308   -0.4256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    1.1505   -0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    1.0808    0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    0.3374    0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -1.8170    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -1.1312    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -1.7052   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    0.3012    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -0.2538   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -3.2754    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.7001   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    2.0656   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    3.2531    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    1.6595    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.1912   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -0.5796   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -1.8136   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -2.1267   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -0.0022    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173   -1.2091    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325   -1.2988    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.7014    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -1.1159    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -2.1002   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -2.3170   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    0.9099    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    0.7158    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374    0.3336   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -0.2468   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -3.3476    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -3.7532    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -3.8460    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    2.4155   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    1.7737   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    4.1047    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    1.6474    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -2.5314   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016   -3.0838   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    0.7476    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2595   -1.4317    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 15 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

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2023-09-16, 2823👍, 0💬