Molecule FYI-1002020

A

Molecule Summary:

ID: FYI-1002020
Names:
InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES: NC(=O)c5ccc[n+]([C@@H]4O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]4O)c5

Received at FYIcenter.com on: 2023-01-18

Molecule ID: FYI-1002020 Edit

Molecule Structure InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N

Molecule Structure SMILES String: NC(=O)c5ccc[n+]([C@@H]4O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]4O)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002020
FYIcenter.com

 44 48  0  0  1  0  0  0  0  0999 V2000
   21.2100   10.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6405   11.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2482   12.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4253   10.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0329   11.0673    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.2100    9.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6427    8.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100    7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3774    8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8100    9.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9872   11.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0459    8.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100    6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2976    5.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2976    4.2803    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6976    4.2803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0852    3.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8727    4.2803    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5727    5.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4478    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565    4.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    3.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    4.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295    1.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    0.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1727    5.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9976    3.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4635   12.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2864   13.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6788   13.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4634   13.0399    0.0000 O   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  6  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  6  1  0  0  0  0
 10 11  1  1  0  0  0
  9 12  1  1  0  0  0
  8 13  1  6  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 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  6  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34 33  1  0  0  0  0
 35 24  1  0  0  0  0
 36 35  1  0  0  0  0
 36 22  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  1  0  0  0
 39 18  2  0  0  0  0
 40 15  2  0  0  0  0
 41  5  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 43  3  1  0  0  0  0
 44  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002020-3D
FYIcenter.com

 71 75  0     1  0  0  0  0  0999 V2000
    4.1022    1.3461   -1.6570 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.3117   -1.6039   -1.5256 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7288    2.7430   -1.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -3.1742    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    4.3536    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    2.2485    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -4.4845   -0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -2.3331    0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    2.2929   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -2.5711   -0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.1496   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.3345   -3.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    1.7469   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -1.6726   -0.6758 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3758   -1.8745   -3.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.1281    3.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    1.2675   -1.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.6198    2.4410 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0956   -0.6018   -2.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.7678    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135    0.0961   -0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733   -1.7703   -1.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.0049    1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    3.0553    0.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6997    2.0680    0.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5768    3.0576   -1.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6026    2.3802   -0.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5469   -3.2240   -0.8013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9964   -2.2598    0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9401   -3.3797   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1662   -2.7226    1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5664    2.0156   -1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -2.3584   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    1.0331   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.2593   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.7693    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.5106    3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -0.1304   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.2711    3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.4895    4.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -0.5967   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    0.4086    4.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    1.2187    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    1.1989    3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.8053    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.0453    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    4.0487   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    3.2334   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -2.8809   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.2332    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -4.3914   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -3.5667    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    2.0498   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    1.0050   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -2.4617   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.3442   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    4.9675    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.6050    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -5.0907   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -2.2707   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.1943   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.9475    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -2.2376    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.3923    5.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.2089    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    1.7476    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.9204   -3.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134   -2.0893   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -2.2899   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    1.6359    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.2764    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
  6 25  1  0  0  0  0
  6 58  1  0  0  0  0
  7 28  1  0  0  0  0
  7 59  1  0  0  0  0
  8 29  1  0  0  0  0
  8 60  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 67  1  0  0  0  0
 16 44  2  0  0  0  0
 17 27  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 31  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  2  0  0  0  0
 19 35  2  0  0  0  0
 19 38  1  0  0  0  0
 20 34  2  0  0  0  0
 20 43  1  0  0  0  0
 21 41  1  0  0  0  0
 21 43  2  0  0  0  0
 22 41  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 44  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 32  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 38  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 40  1  0  0  0  0
 37 63  1  0  0  0  0
 38 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 40 64  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-18, 1586👍, 0💬