4725
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 33 34  0     0  0  0  0  0  0999 V2000
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.2768    1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -8.4934    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -4.0355   -0.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   -4.8359    2.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -6.0178   -1.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -7.1663    2.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -5.8153    4.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -2.0577   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -2.5762   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -0.1453    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -4.9325    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -6.1933    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -4.7428   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -7.3635    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -5.9545    2.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.1019   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -2.3374   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -2.4942    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -2.1397   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -2.2964    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -0.5014    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -0.5971    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3556   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.3651    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241   -4.3118   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -3.9619    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    1.5952    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.8301    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -4.9304    4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -6.6016    4.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQCAAADQjhlgYFsBfMEgCoAQdxdACAgC0XEKABUAGoVECAWAhAyCAUQIANAALAAGAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one

> <PUBCHEM_IUPAC_NAME>
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[3-(hydroxymethyl)-4-oxidanyl-butyl]-3H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-(4-hydroxy-3-methylol-butyl)-3H-purin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

> <PUBCHEM_IUPAC_INCHIKEY>
JNTOCHDNEULJHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
253.117489

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
253.2578

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.117489

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
15  17  8
4  14  8
4  16  8
5  14  8
5  18  8
6  15  8
6  16  8
7  17  8
7  18  8

$$$$