Molecule FYI-1000209

Home > Molecule

A

Molecule Summary:

ID: FYI-1000209
SMILES: CC1=NC(NC2=NC=C(S2)C(=O)NC3=C(Cl)C=CC=C3C)=CC(=N1)N4CCN(CCO)CC4

Received at FYIcenter.com on: 2020-12-22

Molecule ID: FYI-1000209 Edit

Molecule Structure SMILES String: CC1=NC(NC2=NC=C(S2)C(=O)NC3=C(Cl)C=CC=C3C)=CC(=N1)N4CCN(CCO)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1000209
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
   13.5939    6.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016    6.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    7.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    7.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    9.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    9.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781   10.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086   10.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    8.3133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.8827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.2827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    6.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9863    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3786    5.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1634    4.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7328    3.1052    0.0000 C   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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  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 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  2  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  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 28  1  0  0  0  0
 33 32  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000209-3D
FYIcenter.com

 59 62  0  0  0  0  0  0  0  0999 V2000
   -2.3577   -0.0288    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.0299    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    1.2413    0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    1.2529    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    2.4988    0.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    2.7074    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    1.8027    1.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    2.3295    1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    3.6503    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    4.2640    0.7539 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    4.4295    1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993    3.9293    2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    5.7642    1.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    6.7179    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    7.8756    2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    8.1073    2.9712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6752    8.8495    2.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053    8.6883    2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    7.5698    1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648    6.5824    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    5.4803    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    0.0860    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -1.1254   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.1473   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -2.3056   -0.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -2.4708    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -3.5086   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -4.8220   -0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -5.5912    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -7.0086    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -7.7056   -0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -4.5571   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -3.5592   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.9757    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.5671    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.5502   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    3.2569    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    1.6990    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    6.1179    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    9.7290    3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7419    9.4437    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360    7.4833    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175    5.6928    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2445    5.3958   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    4.5216    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.1479   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -2.7915    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -1.5526    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -3.6511   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.0771   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -5.0721    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -5.7035    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -6.9903    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -7.5705    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -7.0428   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -5.4913   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -4.1454   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -3.9733    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -3.4233   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2021-08-01, 2540👍, 0💬