Molecule FYI-1003917

A

Molecule Summary:

ID: FYI-1003917
Names:
InChIKey: TUBXNVXJFBRCMC-ODNPBWNPSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=N/C(=O)C(C)Br)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003917 Edit

Molecule Structure InChIKey: TUBXNVXJFBRCMC-ODNPBWNPSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(/C=N/C(=O)C(C)Br)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003917
FYIcenter.com

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.4249   18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   16.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   18.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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
 18 13  1  0  0  0  0
 19 16  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
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  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
 40 35  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003917-3D
FYIcenter.com

 95 99  0  0  1  0  0  0  0  0999 V2000
    5.5925   -1.5775    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -1.4482    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145   -1.8630   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -3.2001   -0.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -3.6243   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438   -5.1002   -2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -5.8515   -0.8779 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -5.6101   -3.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -2.7639   -2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -3.2242   -4.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7525   -5.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -2.0871   -5.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -1.7333   -6.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -2.0058   -7.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014   -1.5383   -9.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528   -0.3501   -8.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    0.2747  -10.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942   -0.6944  -11.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717   -0.8563  -11.2769 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.1032    0.4252  -11.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038    0.8931  -12.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223   -0.0383  -13.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1610    0.4103  -15.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694   -1.4160  -13.6159 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5819   -2.3222  -14.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484   -2.8949  -15.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5775   -3.4865  -15.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7125   -3.3524  -15.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2818   -4.2880  -17.1231 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3132   -4.0949  -18.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2438   -6.1661  -16.5874 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -1.8559  -12.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352   -1.9876  -11.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485   -2.5769   -9.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -2.6916   -7.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -2.9614   -9.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -3.2287   -8.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -3.0617   -6.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -1.4457   -2.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -0.9728   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    0.3536   -1.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.2200   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    1.9995   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458    3.3420   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    4.0832   -2.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    3.4671   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    2.1169   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -1.5679    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -0.7451    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888   -2.5104    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139   -0.4393    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.1141    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -5.4068    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018   -6.8583   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -4.2520   -4.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -1.8583   -4.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -1.2394   -6.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406   -0.5964   -8.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    0.3942   -8.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8298    1.2142  -10.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    0.5692  -10.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065   -0.2516  -12.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1184    0.2965  -11.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874    1.2368  -10.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6781    1.8818  -12.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2107    1.0118  -13.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3854    1.4818  -15.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2567    0.2263  -15.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0038   -0.0929  -15.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5865   -1.5057  -14.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5220   -2.3536  -13.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2820   -4.0531  -17.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3338   -4.2717  -17.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2752   -3.0649  -18.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1305   -4.7681  -19.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9487   -2.1682  -11.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4571   -2.7780  -12.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071   -2.7546  -12.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363   -1.7276  -11.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038   -2.9500   -9.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -3.4354  -10.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -3.3091   -9.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491   -2.4101   -8.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -4.1851   -8.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -3.5871   -6.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.8364   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    0.6215   -3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    1.3794   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161    2.1792   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.2410   -3.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676    3.9161   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    3.3810   -4.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    4.1428   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    1.5969   -3.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    2.3020   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3 40  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 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  2  0  0  0  0
 10 11  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  2  0  0  0  0
 12 13  2  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 57  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 18  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 22  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  2  0  0  0  0
 25 71  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 34  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 42 87  1  0  0  0  0
 43 44  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 45  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 47 94  1  0  0  0  0
 47 95  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 414👍, 0💬