67182949
  -OEChem-05052410222D

 74 75  0     1  0  0  0  0  0999 V2000
    6.4436    4.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404    6.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    6.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   13.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425    8.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2737   13.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104    8.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0617    4.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7527    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2527    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1649    6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   11.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8764    7.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2737   11.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104    6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   11.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425    6.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2737   10.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104    5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   10.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425    5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397    9.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8764    5.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   12.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8764    8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    6.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001    5.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    5.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221    6.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    7.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    7.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    7.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   11.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4735    7.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   11.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    7.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2794    7.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   10.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4735    5.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   10.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2794    5.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397    9.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8764    4.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   13.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425    9.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 16  2  1  1  0  0  0
  2 51  1  0  0  0  0
 17  3  1  1  0  0  0
  3 52  1  0  0  0  0
  4 20  1  0  0  0  0
  4 54  1  0  0  0  0
  5 21  2  0  0  0  0
  6 42  1  0  0  0  0
  6 72  1  0  0  0  0
  7 43  1  0  0  0  0
  7 73  1  0  0  0  0
  8 44  1  0  0  0  0
  8 74  1  0  0  0  0
  9 42  2  0  0  0  0
 10 43  2  0  0  0  0
 11 44  2  0  0  0  0
 19 12  1  6  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  2  0  0  0  0
 15 23  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  6  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 30  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 31  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 32  1  0  0  0  0
 26 44  1  0  0  0  0
 27 33  1  0  0  0  0
 27 57  1  0  0  0  0
 28 34  1  0  0  0  0
 28 58  1  0  0  0  0
 29 35  1  0  0  0  0
 29 59  1  0  0  0  0
 30 36  2  0  0  0  0
 30 60  1  0  0  0  0
 31 37  2  0  0  0  0
 31 61  1  0  0  0  0
 32 38  2  0  0  0  0
 32 62  1  0  0  0  0
 33 39  2  0  0  0  0
 33 63  1  0  0  0  0
 34 40  2  0  0  0  0
 34 64  1  0  0  0  0
 35 41  2  0  0  0  0
 35 65  1  0  0  0  0
 36 39  1  0  0  0  0
 36 66  1  0  0  0  0
 37 40  1  0  0  0  0
 37 67  1  0  0  0  0
 38 41  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67182949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAAABUAAAHgAQCAAADBThmAYxCINABgCoAiDTPAACAAEkAAAJiAEICMiLNjKAnRCOcQAnxgMbmYf4+CKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4O5.3C7H6O2/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6;3*8-7(9)6-4-2-1-3-5-6/h2-6,13-15H,1H2,(H2,9,11,16);3*1-5H,(H,8,9)/t3-,4-,5-,6-;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ACZRQRFPJRGEKR-KPGAZFBQSA-N

> <PUBCHEM_EXACT_MASS>
610.19110779

> <PUBCHEM_MOLECULAR_FORMULA>
C29H30N4O11

> <PUBCHEM_MOLECULAR_WEIGHT>
610.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)C(=O)O.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)C(=O)O.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
253

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.19110779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  12  6
12  21  8
12  22  8
13  22  8
13  23  8
14  21  8
14  23  8
18  20  6
16  2  5
24  27  8
24  30  8
25  28  8
25  31  8
26  29  8
26  32  8
27  33  8
28  34  8
29  35  8
17  3  5
30  36  8
31  37  8
32  38  8
33  39  8
34  40  8
35  41  8
36  39  8
37  40  8
38  41  8

$$$$