146014783
  -OEChem-05302104352D

 55 57  0     1  0  0  0  0  0999 V2000
    4.5981    2.2673    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -6.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -3.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -3.2085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5981    2.2673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -3.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.7535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -0.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -3.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -4.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    5.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -5.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -5.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -5.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 18  2  1  6  0  0  0
  2 45  1  0  0  0  0
 19  3  1  1  0  0  0
  3 47  1  0  0  0  0
 21  4  1  6  0  0  0
  4 49  1  0  0  0  0
  5 24  1  0  0  0  0
  6 34  1  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 33  1  0  0  0  0
 35 12  1  6  0  0  0
 12 55  1  0  0  0  0
 13 36  1  0  0  0  0
 14 36  2  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 16 33  2  0  0  0  0
 17 30  1  0  0  0  0
 17 33  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  2  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 44  1  0  0  0  0
 28 31  1  0  0  0  0
 28 46  1  0  0  0  0
 29 32  2  0  0  0  0
 29 48  1  0  0  0  0
 31 32  1  0  0  0  0
 32 50  1  0  0  0  0
 34 35  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 36  1  0  0  0  0
 35 54  1  0  0  0  0
M  CHG  3   9  -1  10  -1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
146014783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAIAAAAAAAAAAAAAAAAAAAAAAAAgQIAAAAAAAACAAAAAHgAQCCAADBzhgAYBCAPAAxCoQqXSfIKAAAEgAgAJCAFIAEmLEAYAiQAEQAAHIAKZgcLwEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-hydroxy-3-[oxido-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2-oxido-4,8-dioxo-3H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxy-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-hydroxy-3-[oxido-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2-oxido-4,8-dioxo-3H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-hydroxy-3-[oxido-[(2<I>R</I>,3<I>S</I>,4<I>S</I>)-2,3,4-trihydroxy-5-(2-oxido-4,8-dioxo-3<I>H</I>-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoate

> <PUBCHEM_IUPAC_NAME>
(2R)-2-hydroxy-3-[oxido-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2-oxido-4,8-dioxo-3H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-3-[oxidanidyl-[(2R,3S,4S)-5-[2-oxidanidyl-4,8-bis(oxidanylidene)-3H-pyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]phosphoryl]oxy-2-oxidanyl-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-3-[[(2R,3S,4S)-5-(4,8-diketo-2-oxido-3H-pyrimido[4,5-b]quinolin-10-yl)-2,3,4-trihydroxy-pentoxy]-oxido-phosphoryl]oxy-2-hydroxy-propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N3O13P/c23-9-2-1-8-3-10-16(20-19(31)21-17(10)28)22(11(8)4-9)5-12(24)15(27)13(25)6-34-36(32,33)35-7-14(26)18(29)30/h1-4,12-15,24-27H,5-7H2,(H,29,30)(H,32,33)(H2,20,21,28,31)/p-3/t12-,13+,14+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUCMDBOJWHZARG-YJNKXOJESA-K

> <PUBCHEM_XLOGP3_AA>
-3

> <PUBCHEM_EXACT_MASS>
528.06554967

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O13P-3

> <PUBCHEM_MOLECULAR_WEIGHT>
528.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)C=C2C1=CC3=C(N2CC(C(C(COP(=O)([O-])OCC(C(=O)[O-])O)O)O)O)N=C(NC3=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OC[C@H](C(=O)[O-])O)O)O)O)N=C(NC3=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
265

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.06554967

> <PUBCHEM_TOTAL_CHARGE>
-3

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
35  12  6
15  22  8
15  23  8
16  23  8
16  33  8
17  30  8
17  33  8
18  2  6
22  28  8
23  26  8
25  27  8
25  29  8
26  27  8
26  30  8
28  31  8
29  32  8
19  3  5
31  32  8
21  4  6

$$$$
