Molecule FYI-1003952

A

Molecule Summary:

ID: FYI-1003952
Names:
InChIKey: NZIWBHDMYJIXAO-UHFFFAOYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)CC1)CC2C(=O)CBr)c(OC)c3)nc4NC5CCOCC5

Received at FYIcenter.com on: 2023-08-07

Molecule ID: FYI-1003952 Edit

Molecule Structure InChIKey: NZIWBHDMYJIXAO-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)CC1)CC2C(=O)CBr)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003952
FYIcenter.com

 44 48  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    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
    9.6995    4.9000    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
    7.2745    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    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
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  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  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  2  0  0  0  0
 14 13  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  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 31 30  1  0  0  0  0
 31 19  1  0  0  0  0
 32 18  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  2  0  0  0  0
 35 15  1  0  0  0  0
 36 13  1  0  0  0  0
 37 36  2  0  0  0  0
 37  7  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 44 39  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003952-3D
FYIcenter.com

 89 93  0  0  1  0  0  0  0  0999 V2000
    5.7366   -1.6508    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -1.5280    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756   -1.3905   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -2.5749   -1.6387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -2.4824   -2.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -3.7740   -3.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -4.8976   -2.9725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -3.8520   -4.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.2589   -3.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376   -1.2094   -5.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -0.2205   -5.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681    0.5811   -5.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    1.5390   -6.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    1.7624   -7.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    2.8573   -8.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    4.0761   -7.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802    5.2832   -8.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711    5.3394  -10.0284 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7508    6.0310  -10.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502    7.4747   -9.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    8.4544  -10.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235    8.3707  -12.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045    9.2724  -13.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    6.9737  -12.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854    6.0010  -11.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    3.9174  -10.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842    2.7189   -9.8358 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3208    2.5349   -9.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.9836   -9.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697    1.6683  -11.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006    2.2601  -11.7672 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.9085   -8.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    1.0886   -9.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    0.4846   -9.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -0.0688   -7.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -0.0889   -2.9754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -0.1406   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    1.0335   -0.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    2.3293   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    3.0096   -2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    4.5303   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    5.0222   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    4.6603   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    3.1569   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -2.0090    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451   -0.6818    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   -2.3546    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.7020    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -2.4351    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -4.8099   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -5.8000   -3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -2.1391   -5.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    0.4723   -4.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126    2.1283   -6.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291    4.1396   -7.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    4.1207   -6.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    6.1702   -7.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    5.2809   -8.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773    5.9605  -10.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993    7.7938   -9.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    7.6326   -8.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    9.4742  -10.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327    8.2579  -10.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   10.3125  -12.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    9.0413  -13.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2210    9.2249  -14.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502    6.9028  -13.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176    6.6556  -12.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    6.2618  -11.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    4.9907  -12.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    3.8566  -11.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    3.7841  -10.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3587    1.8101  -10.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876    1.7486  -11.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8664    0.6297  -10.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.6851  -10.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    0.9212   -8.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.6061   -9.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -0.7200   -7.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    1.1176   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    2.1832   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    2.6617   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    2.7220   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    4.8934   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    4.9612   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    5.0685   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    5.1312    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    2.8842   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.8775    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2  3  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  2  0  0  0  0
 12 13  2  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 80  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 39 81  1  0  0  0  0
 40 41  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 42  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1300👍, 0💬