6252
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    6.6676    3.3769    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    2.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    3.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    3.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    5.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    6.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.3561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7208    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    2.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7208    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3086    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    4.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    4.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    1.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    3.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    1.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    4.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    5.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    7.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    7.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    3.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  1  0  0  0
 11  4  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  6  0  0  0
 12  7  1  0  0  0  0
 12 21  1  1  0  0  0
 13 14  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6252

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
383

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAEAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAANABgCoACJmdACAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone;hydrochloride

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N3O5.ClH/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H/t4-,6-,7+,8-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
KCURWTAZOZXKSJ-JBMRGDGGSA-N

>  <PUBCHEM_EXACT_MASS>
279.062198

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14ClN3O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
279.68

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O.Cl

>  <PUBCHEM_CACTVS_TPSA>
129

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.062198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
13  14  6
15  17  8
17  18  8
10  3  6
11  4  5
12  7  6
7  15  8
7  16  8
8  16  8
8  18  8

$$$$
