Molecule FYI-1006572

A

Molecule Summary:

ID: FYI-1006572
Names:
InChIKey: UITJTVRLBSRZPI-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(NC(F)CCN)ccc1OCC(O)CNC(C)C

Received at FYIcenter.com on: 2024-01-03

Molecule ID: FYI-1006572 Edit

Molecule Structure InChIKey: UITJTVRLBSRZPI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c1cc(NC(F)CCN)ccc1OCC(O)CNC(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1006572
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 O   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  2  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  6  1  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  2  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 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  2  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006572-3D
FYIcenter.com

 52 52  0  0  1  0  0  0  0  0999 V2000
    2.0175   -0.1203   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -0.0312   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.9966    0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -1.2086    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -2.4885    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -3.6442    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -4.9287   -0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -5.1186   -1.2338 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1333   -4.6695   -2.3293 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -6.5966   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -7.1693   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -8.5809   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591   -3.5187    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812   -2.2717    1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -1.0947    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    0.1389    1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    0.1009    2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908    1.4464    3.2766 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6495    2.4463    2.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.9130    4.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    0.9291    5.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    1.2996    6.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    1.4854    5.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    0.1893    7.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    0.6801   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.0500   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -0.0062   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -2.5880   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -5.5586   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -4.5639   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -7.1439   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -6.7154   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -6.6191   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   -7.0797    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -8.6873   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -8.9480    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -4.3950    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -2.2743    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -0.1764    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -0.6363    3.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    1.3384    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    2.3917    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    2.1204    3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    2.8662    4.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    0.8026    5.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    2.2308    6.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.6084    4.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    2.3630    4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.6398    6.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -0.7698    6.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.4332    7.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0572    7.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 2210👍, 0💬