Molecule FYI-1006373

A

Molecule Summary:

ID: FYI-1006373
Names:
InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N
SMILES: CSc3nc2cc1OCCOc1cc2n3C(=O)c4ccc(C)cc4

Received at FYIcenter.com on: 2023-12-12

Molecule ID: FYI-1006373 Edit

Molecule Structure InChIKey: IGUWUTUJRGNIDR-UHFFFAOYSA-N

Molecule Structure SMILES String: CSc3nc2cc1OCCOc1cc2n3C(=O)c4ccc(C)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006373
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.8407    7.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6281    8.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    7.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369    8.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    6.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    5.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    5.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    3.6755    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  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
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  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
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006373-3D
FYIcenter.com

 40 43  0     0  0  0  0  0  0999 V2000
   -0.2751   -4.4076   -0.1969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.0487    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    2.0108    0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -2.7831   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -1.6527   -0.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -2.4169   -0.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -0.5355   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.0493   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    1.7030   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    1.2019   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    0.8452   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -0.1754   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -2.7452   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -1.6861   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    3.8355   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    3.3438    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -0.4944   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.0053    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.1277   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    1.7546    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.1308    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    1.2530   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    2.9585    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -5.2724    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    1.2696   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -0.5673   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    3.7833   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    4.8744   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    3.3524    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    3.9773    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -0.4733    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.2549   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494    1.5134    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.7315   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    3.8657    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    2.9243    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    3.0219   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -6.3343    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -5.1683    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -4.8632    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 1148👍, 0💬