Molecule FYI-1003738

A

Molecule Summary:

ID: FYI-1003738
Names:
InChIKey: JJDCMNRZOLNONI-UHFFFAOYSA-N
SMILES: CSc5nc(NCC2CCN(c1ncccn1)CC2)cc(Nc4ccc3c(ccn3C(C)C)c4)n5

Received at FYIcenter.com on: 2023-07-24

Molecule ID: FYI-1003738 Edit

Molecule Structure InChIKey: JJDCMNRZOLNONI-UHFFFAOYSA-N

Molecule Structure SMILES String: CSc5nc(NCC2CCN(c1ncccn1)CC2)cc(Nc4ccc3c(ccn3C(C)C)c4)n5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003738
FYIcenter.com

 35 39  0  0  0  0  0  0  0  0999 V2000
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3056    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1285    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3056    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7383    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1077    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8015    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   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  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
 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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 19  8  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 30 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 27  2  0  0  0  0
 34 23  1  0  0  0  0
 35 21  2  0  0  0  0
 35  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003738-3D
FYIcenter.com

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.3972   -0.2816    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    0.0030   -0.1133 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -1.6712   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -1.8284   -1.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -3.0802   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -3.3313   -2.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   -2.2170   -2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022   -2.6793   -4.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070   -3.8427   -4.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4143   -3.4071   -4.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8080   -2.2607   -4.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961   -2.3302   -5.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5379   -3.5037   -5.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5993   -3.5512   -6.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0733   -2.4650   -7.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3726   -1.3070   -7.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2954   -1.2196   -6.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9401   -1.0915   -4.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119   -1.5109   -5.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -4.1699   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -3.9214   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -5.0222    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -4.9550    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -4.1853   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -4.0753   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -4.7602    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -5.5684    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -6.1325    2.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -5.6568    2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -4.8137    1.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -4.0855    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   -2.5673    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -4.5157   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -5.6750    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -2.6704   -0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    0.6831    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.8930    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.7617    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   -3.8406   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137   -1.8729   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353   -1.3556   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541   -3.0277   -4.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300   -4.2081   -5.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871   -4.6887   -3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894   -4.2664   -4.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4394   -3.1283   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0723   -4.5244   -6.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9330   -2.5170   -7.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6591   -0.3805   -7.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   -0.3195   -5.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9589   -0.6179   -3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -1.8209   -6.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390   -0.6495   -5.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654   -5.1779   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -5.6650    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -3.6503   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -3.4610   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -6.8055    3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -5.8414    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.3618    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -2.1812    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -2.2705    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541   -2.0680    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -4.2406   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179   -4.0370   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -5.5994   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -6.2943    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  2  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  2  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  2  0  0  0  0
 24 25  2  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-03, 2781👍, 0💬