Molecule FYI-1004603

A

Molecule Summary:

ID: FYI-1004603
Names:
InChIKey: QGBHKQZTVFXVSV-UHFFFAOYSA-N
SMILES: Cc5nc4c(F)cc(c3nc(Nc2ccc(CN1CCNC(=O)C1)cn2)ncc3F)cc4n5C(C)C

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004603 Edit

Molecule Structure InChIKey: QGBHKQZTVFXVSV-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc5nc4c(F)cc(c3nc(Nc2ccc(CN1CCNC(=O)C1)cn2)ncc3F)cc4n5C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1004603
FYIcenter.com

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.7735    3.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    1.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209    0.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7754    2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0944    1.9687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5037    3.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    3.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2771    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    5.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9582    5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    4.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034    6.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    7.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127    8.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672   10.3957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    9.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    7.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    6.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    9.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7316    7.3240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1271    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  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
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 30 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 35 18  1  0  0  0  0
  2 36  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004603-3D
FYIcenter.com

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.9667   -3.6963   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -2.5410   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -1.3965   -0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -0.5816   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.7326    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    1.3956    0.5933 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    1.3725    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9711    0.7309   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    1.4279    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2133    1.0642   -0.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4144    1.6712   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3901    1.3379   -1.7226 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209    0.6704   -2.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2398   -0.1205   -3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558   -0.6138   -4.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1560   -0.3158   -5.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0662   -0.7176   -6.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854   -0.7827   -7.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.5147   -7.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5002    1.4489   -8.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237    0.7800   -9.9302 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8252   -0.5668  -10.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796   -1.0391  -11.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133   -1.4603   -8.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2691    0.3467   -5.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3641    0.8499   -3.7773 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7380    2.6291    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7959    2.9722    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    2.3989    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    2.7755    1.9905 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -0.5977   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -1.2311   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -2.4959   -1.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462   -3.5609   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125   -4.3709   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566   -4.4935   -2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -3.4492   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -4.5752   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -3.9355   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    2.3960    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2042    1.9306   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4284   -0.3334   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803   -1.1836   -4.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5258   -1.7122   -7.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6739   -0.0426   -7.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114    1.0358   -6.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228    0.3085   -7.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    1.8565   -8.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    2.2909   -8.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    1.3160  -10.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349   -2.2844   -8.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -1.9033   -8.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1469    0.5193   -5.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0763    3.7502    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047   -1.1221   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220   -3.0483   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -4.8603    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105   -3.7278    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261   -5.1445   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -5.1885   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -5.1196   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -3.9287   -3.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  2  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  2  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1762👍, 0💬