Molecule FYI-1002418

A

Molecule Summary:

ID: FYI-1002418
Names:
InChIKey: DVQQRISDKCELNQ-WYMLVPIESA-N
SMILES: CCC(NN(C)C)=c1c(=O)[nH]c2ccc(C(C)=O)cc12

Received at FYIcenter.com on: 2023-03-16

Molecule ID: FYI-1002418 Edit

Molecule Structure InChIKey: DVQQRISDKCELNQ-WYMLVPIESA-N

Molecule Structure SMILES String: CCC(NN(C)C)=c1c(=O)[nH]c2ccc(C(C)=O)cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1002418
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.1699    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    0.0000    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  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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 12  2  0  0  0  0
 13  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002418-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.6151    0.6549    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -0.0905   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -1.4833   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -2.5365    0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -3.4128    1.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.8849    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -4.7164    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -1.6154   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -0.4535   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    0.7415   -0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830   -1.0284   -0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -2.4118   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -3.2857   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932   -4.6534   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -5.1114   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -6.5647   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305   -7.6347   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -6.8902   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -4.1766   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779   -2.8327   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.6258    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.8419    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.1113    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    0.5264   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.1849   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -2.2615    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.9057    2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -3.5433    3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -2.8023    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -5.1085    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -4.6642    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -5.4487    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268   -0.4779   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6955   -2.9298   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355   -5.3343   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7403   -7.2638   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549   -8.3284   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -8.1729    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -4.5073   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  3  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
$$$$

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2023-04-05, 428👍, 0💬