Molecule FYI-1007256

A

Molecule Summary:

ID: FYI-1007256
Names:
InChIKey: AMHWLWFNLQCPGM-UHFFFAOYSA-N
SMILES: N#CC2=C(N)Oc1c(oc(CO)cc1=O)C2c3ccccc3

Received at FYIcenter.com on: 2024-02-13

Molecule ID: FYI-1007256 Edit

Molecule Structure InChIKey: AMHWLWFNLQCPGM-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC2=C(N)Oc1c(oc(CO)cc1=O)C2c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007256
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   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
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   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  3  0  0  0  0
  6  3  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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  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 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 13  2  0  0  0  0
 21 19  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-1007256-3D
FYIcenter.com

 34 36  0     1  0  0  0  0  0999 V2000
   -1.5241   -0.8047   -0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    2.4272    0.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    2.2947    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -3.1938   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    3.6963    0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    1.7212   -1.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.1965   -0.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7587    0.2764   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -0.9672   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.4917   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    1.3403    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    2.5111    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    1.3582    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -1.6762   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.3270    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.8147   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    0.1827    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -2.7585   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -2.4092    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -2.0387   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.6186   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -3.1249    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    0.0434   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050   -1.4055   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -0.7828    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    0.1660    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -3.3163   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -2.6914    2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -2.0029   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -2.1407   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -3.9668    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    3.8757    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    4.3964    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -3.2297    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 22  2  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-18, 1916👍, 0💬