Molecule FYI-1003951

A

Molecule Summary:

ID: FYI-1003951
Names:
InChIKey: FAUPJUJQOJXWNE-UHFFFAOYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)CC1)C(C(=O)CBr)C2)c(OC)c3)nc4NC5CCOCC5

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

Molecule ID: FYI-1003951 Edit

Molecule Structure InChIKey: FAUPJUJQOJXWNE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)CC1)C(C(=O)CBr)C2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003951
FYIcenter.com

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2128    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    5.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    6.4476    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   18.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   16.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   16.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   14.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   13.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   14.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   16.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   16.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   16.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   18.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   13.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   13.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  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  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 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  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
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  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 27  1  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 19  1  0  0  0  0
 37 36  1  0  0  0  0
 38  8  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 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003951-3D
FYIcenter.com

 89 93  0  0  1  0  0  0  0  0999 V2000
    5.7773   -1.6368    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   -1.4858    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -1.5743   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -2.8505   -1.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -2.9550   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -4.3499   -3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -5.3510   -2.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -4.6020   -4.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.8468   -3.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066   -1.9935   -4.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -1.1323   -5.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -0.3516   -5.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502    0.4327   -6.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242    0.4761   -8.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    1.2518   -9.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.9357  -10.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    1.3463  -11.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662    2.7670  -10.8747 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4878    3.8174  -11.8301 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    4.1169  -12.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    3.4724  -13.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1562    3.7004  -14.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    3.1170  -15.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5142    3.1675  -14.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    3.8076  -13.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    3.1397   -9.3768 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9151    4.6132   -9.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    5.4301   -9.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    5.0200   -8.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    4.9537   -6.7886 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3670    2.6853   -8.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605   -0.3058   -8.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118   -0.2434   -9.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -0.6886   -9.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -1.1168   -7.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -0.5847   -3.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.4355   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.8449   -1.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    2.0471   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    2.5233   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    4.0214   -3.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    4.7526   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    4.5382   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    3.0900   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -1.8505    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -0.7171    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -2.4534    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.5598    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -2.3013    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -5.1195   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -6.3139   -2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.9746   -5.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -0.3611   -4.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657    0.9950   -6.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    1.4457  -10.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -0.1425  -10.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128    1.1898  -12.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431    0.6413  -10.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602    2.6986  -10.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    5.2061  -12.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    3.8876  -11.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    3.9135  -13.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    2.3980  -13.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    3.5695  -15.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    2.0325  -15.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    3.3238  -16.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112    3.3825  -15.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923    2.0764  -14.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284    4.8577  -13.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2159    3.3477  -12.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.5935   -8.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5361    6.0386   -9.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    4.3290   -9.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    3.2254   -9.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    2.9083   -7.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.4920  -10.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -0.1356   -8.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -1.7694   -9.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -1.7511   -7.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    0.9664   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    1.8451   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    1.9916   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    2.2811   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    4.2948   -3.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    4.3339   -3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    4.8479   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    5.1859   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    2.9048   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    2.9539   -0.0046 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 31  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 31  1  0  0  0  0
 26 71  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 72  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 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, 3566👍, 0💬