Molecule FYI-1006760

A

Molecule Summary:

ID: FYI-1006760
Names:
InChIKey: BVWCKDMNROTYMZ-UHFFFAOYSA-N
SMILES: N#Cc3c(C1CCCCC1)nc(Sc2ccc(C(F)(F)F)cc2N(=O)=O)[nH]c3=O

Received at FYIcenter.com on: 2024-01-14

Molecule ID: FYI-1006760 Edit

Molecule Structure InChIKey: BVWCKDMNROTYMZ-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3c(C1CCCCC1)nc(Sc2ccc(C(F)(F)F)cc2N(=O)=O)[nH]c3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006760
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6996    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   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
    9.6996    3.5000    0.0000 C   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
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    9.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    9.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   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
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  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 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 23 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
 27 12  1  0  0  0  0
 28 27  1  0  0  0  0
 28  3  1  0  0  0  0
 29 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006760-3D
FYIcenter.com

 44 46  0     0  0  0  0  0  0999 V2000
   -0.2405   -2.1379    1.8272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -0.2030   -2.9512 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    0.1997   -1.2116 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3434    1.6803   -1.8850 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -3.3178   -0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    1.0471    3.0184 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.3588    3.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -0.4347    0.6636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -2.7393    0.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -0.4103   -2.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    0.1339    2.6414 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7220    1.4330   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    2.1050    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    2.0572   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    3.6200    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    3.5724   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    4.2336    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.0466   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -0.9878   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -1.7602    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -2.4449   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -0.6695   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -1.3817    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.3622    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -1.8328   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -0.2582   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    0.1973    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -1.2732   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    0.3396   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.6498   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    1.7022    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    1.8990    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    1.8466   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    1.6207   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.8539    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    4.0703    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    3.9891   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    3.8038   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    4.1234    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    5.3083    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    0.2804    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -2.6265   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    0.9901    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -1.6420   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 41  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  3  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1604👍, 0💬