Molecule FYI-1004991

A

Molecule Summary:

ID: FYI-1004991
Names:
InChIKey: VRCXIJAYLCUSHC-UHFFFAOYSA-O
SMILES: Cc4cc(C(C)Nc1ccccc1)c3[oH+]c(N2CCOCC2)cc(=O)c3c4

Received at FYIcenter.com on: 2023-10-07

Molecule ID: FYI-1004991 Edit

Molecule Structure InChIKey: VRCXIJAYLCUSHC-UHFFFAOYSA-O

Molecule Structure SMILES String: Cc4cc(C(C)Nc1ccccc1)c3[oH+]c(N2CCOCC2)cc(=O)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004991
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   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  1  0  0  0  0
  7  6  1  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
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 23 13  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 27  2  1  0  0  0  0
 27 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004991-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
    1.0562    0.0404    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.0153    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.1998    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -1.2680    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -2.6364    0.1547 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5327   -3.6108    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -3.1728   -1.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261   -4.0383   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -4.8468   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   -5.5858   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1491   -5.6225   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846   -4.9446   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322   -4.1629   -2.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -0.0416   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -0.0326   -0.2181 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.4445    1.1410   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7962    0.8734   -0.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413    0.0847    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6630    0.9801    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4597    1.6971    0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6428    2.5439   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    1.7123   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829    2.3446   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271    2.4442   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    3.5347    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    1.1780    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    1.2115    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -0.9718    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    0.5844   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    0.5222    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -2.1141    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -2.4520    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -4.0967    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -3.1099    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -4.3921    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -2.5276   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -4.9483    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9152   -6.1518    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519   -6.2137   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -5.0281   -3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237   -3.6543   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -0.8522   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1641   -0.6815   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0208   -0.4321    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353    0.3596    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713    1.6929    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030    3.0875   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343    3.2765   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1749    1.0310   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173    2.3635   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262    3.2790   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    2.1646    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  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
 27 52  1  0  0  0  0
M  END
$$$$

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2023-10-13, 1796👍, 0💬