Molecule FYI-1000962

Home > Molecule

A

Molecule Summary:

ID: FYI-1000962
SMILES: CCCc1ccccc1NCC(C)c1ccc(N[SH](C)(=O)Nc2cccnc2C(N)=O)cn1

Received at FYIcenter.com on: 2021-08-19

Molecule ID: FYI-1000962 Edit

Molecule Structure SMILES String: CCCc1ccccc1NCC(C)c1ccc(N[SH](C)(=O)Nc2cccnc2C(N)=O)cn1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000962
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   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
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 N   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
  9  4  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
 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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  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
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 17  1  0  0  0  0
 33 32  2  0  0  0  0
 33 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000962-3D
FYIcenter.com

 65 67  0  0  1  0  0  0  0  0999 V2000
    8.4636    1.8349   -5.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0081    0.7279   -6.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818   -0.1440   -6.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6353   -7.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    1.2278   -8.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682    1.9566   -9.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.1023   -9.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.5315   -8.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.7941   -7.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    0.2529   -6.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.4815   -6.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -0.1211   -4.9422 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5535    0.5180   -3.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    0.0806   -4.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -1.0207   -4.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -0.8157   -4.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    0.4851   -4.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.7816   -4.5485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -0.0938   -5.2369 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872    0.6546   -4.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    1.0467   -6.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143   -1.0882   -3.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958   -2.4099   -3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718   -2.9599   -5.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -4.2291   -5.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927   -4.9771   -4.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446   -4.4623   -3.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231   -3.2266   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685   -2.8350   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -3.6914   -0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -1.7522   -1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    1.5614   -4.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.3335   -4.7689 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3086    2.4185   -5.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8772    1.3947   -4.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164    2.5238   -6.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    0.0805   -5.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6218    1.1837   -7.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -0.6438   -6.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512   -0.9514   -7.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5875    1.1277   -9.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    2.4072  -10.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    2.6637  -10.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    1.6822   -8.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.2913   -5.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    0.0224   -7.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.5761   -6.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -1.2103   -4.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    1.6191   -3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    0.3213   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.0948   -2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -2.0291   -4.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -1.6753   -4.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    1.7590   -4.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -0.8628   -5.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496    1.1985   -3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5855   -0.0839   -4.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849    1.4475   -5.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -0.6874   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -2.4239   -6.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305   -4.6316   -6.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111   -5.9675   -4.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963   -4.6238   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -3.4193    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    2.5785   -4.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  2  0  0  0  0
 15 16  2  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
 17 18  1  0  0  0  0
 17 32  2  0  0  0  0
 18 19  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  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 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  2  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2021-11-13, 1084👍, 0💬