Molecule FYI-1003921

A

Molecule Summary:

ID: FYI-1003921
Names:
InChIKey: CJLSXKVQAVTCHL-UHFFFAOYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(C(=O)CBr)C1)CC2)c(OC)c3)nc4NC5CCOCC5

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

Molecule ID: FYI-1003921 Edit

Molecule Structure InChIKey: CJLSXKVQAVTCHL-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003921
FYIcenter.com

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.1946   17.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   16.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   15.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   14.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   13.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   14.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   15.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   16.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730   16.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   15.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730   17.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730   13.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730   12.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   11.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   10.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    9.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   10.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   11.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    8.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    7.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    6.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    5.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675    6.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675    7.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    4.1691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    1.4103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675    3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    9.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    8.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   13.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   12.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    9.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   10.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   11.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    3.5000    0.0000 Br  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  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003921-3D
FYIcenter.com

 89 93  0  0  1  0  0  0  0  0999 V2000
    7.2475   -0.0357    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    1.0578    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    2.0860    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    1.7662    3.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    2.4503    3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.0650    4.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.3706    5.6857 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    2.3306    5.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    3.4289    2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    4.1077    2.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    5.4908    2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    5.9973    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    7.3823    2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    8.3057    2.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    9.6645    2.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   10.4669    3.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   11.6244    4.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   12.5479    3.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   13.5039    2.5977 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9389   14.0682    3.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   15.0112    4.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   16.1643    3.9860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   16.9557    4.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   15.7262    2.8446 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3473   16.9286    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   17.9649    1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   16.7605    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   17.3148    2.2552 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   14.6855    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   11.6651    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   10.3775    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    7.7837    2.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975    8.6677    3.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132    8.1825    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    6.3969    2.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    3.8024    1.5603 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    3.1296    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    3.5374    0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.2250   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040    3.2333   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    3.4205   -3.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415    3.6908   -3.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.9308   -3.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290    4.7990   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -0.7292    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    0.3809    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6089   -0.6130    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    1.5013    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001    0.6106    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    1.1113    5.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.0608    6.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    3.5322    3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    5.3238    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    7.7481    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   10.8451    3.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    9.8858    4.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   12.1645    5.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   11.2175    4.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   13.1392    3.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   14.6334    3.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   13.2772    4.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   15.3802    5.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   14.4519    5.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   17.1291    5.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   16.4608    5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   17.9465    4.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   15.2864    3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   15.7255    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   17.4010    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   15.1972    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   14.3553    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   12.2379    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   11.3688    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   10.6148    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    9.7645    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    9.0171    2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157    7.8325    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    7.4055    3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    5.9884    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8019    2.7749   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445    5.0800   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    3.2832   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    2.2094   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    4.2193   -3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149    2.4979   -3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546    5.7293   -3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8214    5.1723   -4.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815    5.7769   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132    4.1495   -2.0010 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 30  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  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 29  1  0  0  0  0
 24 67  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 31  1  0  0  0  0
 30 72  1  0  0  0  0
 30 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, 2588👍, 0💬