Molecule FYI-1004614

A

Molecule Summary:

ID: FYI-1004614
Names:
InChIKey: ZQIPPVAUOJLJFR-UHFFFAOYSA-N
SMILES: O=C(Nc2ccc(O)c(C(=O)N1CCCC1)c2)c6cc5c(c4cnc3[nH]ccc3c4)ccc[c+]5s6

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004614 Edit

Molecule Structure InChIKey: ZQIPPVAUOJLJFR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2ccc(O)c(C(=O)N1CCCC1)c2)c6cc5c(c4cnc3[nH]ccc3c4)ccc[c+]5s6

Download SDF Download SVG Structure in 2D SDF:

FYI-1004614
FYIcenter.com

 35 40  0  0  0  0  0  0  0  0999 V2000
    1.0032    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8654    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9654    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9022    7.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1812    7.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349    5.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9654    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    4.2544    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    5.9328    2.9229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 12  1  0  0  0  0
 21 11  2  3  0  0  0
 22 21  2  3  0  0  0
 23 22  2  3  0  0  0
 24 10  2  3  0  0  0
 24 23  2  3  0  0  0
 25 24  1  0  0  0  0
 25  8  1  0  0  0  0
 26  7  2  0  0  0  0
 27  5  1  0  0  0  0
 28 27  2  0  0  0  0
 28  2  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 30  1  0  0  0  0
 35 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004614-3D
FYIcenter.com

 57 62  0  0  1  0  0  0  0  0999 V2000
    2.2222   -0.2986   -1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.4594   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -1.4200    0.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -2.4409    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -2.7540    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -3.7504    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -4.3619    2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -5.2689    2.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -4.0194    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -4.5331    4.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -5.6949    4.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -3.6792    4.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -4.1327    6.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -2.8727    7.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -1.7625    6.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -2.2658    4.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400   -3.1558    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.4503   -0.5806 C   0  0  3  0  0  3  0  0  0  0  0  0
    4.4174    1.8430   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308    2.4049   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    3.7473   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    4.6995   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    4.5464   -3.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    5.3596   -4.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    6.3834   -3.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    7.3316   -4.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    8.2269   -3.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    7.8525   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    6.6744   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    5.8057   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655    4.0776   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    3.1843    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    1.9090    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    1.4640   -0.2388 C   0  3  0  0  0  0  0  0  0  0  0  0
    5.9652   -0.1247   -0.0390 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927   -1.3170    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -2.2574   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -4.0125    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -5.6008    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   -4.5098    6.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -4.9265    6.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521   -2.9203    7.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -2.6942    7.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -1.6090    6.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -0.8033    6.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -2.1650    4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -1.7199    4.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686   -3.0207    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    2.3411   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    3.7187   -3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.3368   -5.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    9.0442   -4.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    8.3666   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    5.9937   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    5.0204   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1151    3.5791    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255    1.2390    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  2  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2142👍, 0💬