Molecule FYI-1006547

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A

Molecule Summary:

ID: FYI-1006547
Names:
InChIKey: MQAILEBADOQSHB-UHFFFAOYSA-N
SMILES: CCN(CC)CCCC(C)Nc1ccnc2c(Cl)cccc12

Received at FYIcenter.com on: 2024-01-03

Molecule ID: FYI-1006547 Edit

Molecule Structure InChIKey: MQAILEBADOQSHB-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)CCCC(C)Nc1ccnc2c(Cl)cccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1006547
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006547-3D
FYIcenter.com

 48 49  0     1  0  0  0  0  0999 V2000
   -6.1203   -0.9610   -0.5373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -0.5569   -0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    0.7948    0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    1.2095   -0.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    1.4468    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    0.7378   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022    1.9244    0.4318 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0605    0.3345   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    2.6703    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -0.9470   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -1.7439   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.9038    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.2134    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    0.2710   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -2.6505    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    2.1679   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -0.0135   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -1.5042    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.2642   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -1.1260   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -2.5992    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -2.4095    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    2.3109    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    0.7812    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    1.4476   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -0.0967   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    2.6041   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.1344   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    1.2638   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.0862    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    3.0512    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    3.5278    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    2.0191    2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -1.5342    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -1.5557   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -1.4832    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.3090   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    0.7990   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    0.9742    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -0.0449   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851   -3.2046    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -2.0914    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -3.4000    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    3.0840   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.7066    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042    3.2238   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -3.5955    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -3.2703    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
$$$$

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2024-01-10, 2278👍, 0💬