Molecule FYI-1007385

A

Molecule Summary:

ID: FYI-1007385
Names:
InChIKey: WLRVCJFLZNXZQH-XEMYLHDESA-N
SMILES: CCN1CCN=c3c(C/C=C(C)\\C)c(O)c(=C2C=C(OC)N1C2)c(=O)c4c(C/C=C(C)\\C)c(OC)c(OC)cc34

Received at FYIcenter.com on: 2024-02-19

Molecule ID: FYI-1007385 Edit

Molecule Structure InChIKey: WLRVCJFLZNXZQH-XEMYLHDESA-N

Molecule Structure SMILES String: CCN1CCN=c3c(C/C=C(C)\C)c(O)c(=C2C=C(OC)N1C2)c(=O)c4c(C/C=C(C)\C)c(OC)c(OC)cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1007385
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.5224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    1.9566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388    3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    4.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    6.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    7.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    7.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    6.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    5.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    7.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    7.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    6.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    8.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    8.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    9.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   12.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   12.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   12.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   14.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   12.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   12.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    9.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623   10.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623   12.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    8.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    8.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    4.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    3.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    2.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    3.7755    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  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 11  1  0  0  0  0
 14  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 32  2  0  0  0  0
 33  7  1  0  0  0  0
 33 19  1  0  0  0  0
 34 16  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 36  1  0  0  0  0
 39  3  1  0  0  0  0
 40 39  1  0  0  0  0
 40 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007385-3D
FYIcenter.com

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.1239   -3.7760   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -2.4972   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -2.1327   -0.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -3.3437    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2589   -4.0522    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908   -3.8915    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107   -2.8871    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2978   -1.6759   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565   -1.9521   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -2.1615   -3.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9532   -2.1925   -3.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3174   -1.9819   -3.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218   -2.5034   -5.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   -0.5359    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0582    0.3742    0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802   -0.5055    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    0.1118    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114    0.9849    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.4017   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    1.1292   -1.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.9068   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -0.7481    0.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -0.5696    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659   -1.4903    2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446   -2.0618    3.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2545   -1.8065    2.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974   -1.4850    4.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872   -0.5873    5.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037    0.8876    5.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    1.8410    5.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    1.6260    5.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    3.2452    5.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5107   -2.2229    4.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7696   -2.1565    6.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8499   -0.8683    6.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492   -3.2468    4.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0277   -4.1905    4.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7827   -3.8513    5.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8442   -3.4775    2.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8932   -2.7073    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -4.1997   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -4.5533   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -3.5549   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -2.5424    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -1.6780   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -4.0196   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -3.6959    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -5.1231    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175   -4.0307    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113   -1.1509   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -2.8451   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029   -2.3540   -3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3257   -2.1080   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6677   -0.9746   -3.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0175   -2.7119   -3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9707   -2.9475   -5.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7024   -3.2253   -5.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0813   -1.5934   -5.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    1.0984    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644    1.9417   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.8583   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    0.0188   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.7675   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -1.5215    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    0.1221    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.0094    6.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   -0.6375    4.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8188    1.1862    4.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527    0.6057    5.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    2.2931    5.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    1.8505    6.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5026    3.3662    5.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    3.4928    6.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    3.9672    5.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -0.9080    7.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9033   -0.6172    7.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1588   -0.0872    6.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5776   -4.5925    5.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1830   -3.9141    6.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2551   -2.8702    5.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3318   -4.3007    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  2  3  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 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  2  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 59  1  0  0  0  0
 16 17  2  3  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 60  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 61  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
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  2  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  2  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  2  0  0  0  0
 37 38  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 40  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 212👍, 0💬