24867535
  -OEChem-04192423302D

 36 35  0     1  0  0  0  0  0999 V2000
    3.5346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    2.5289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    5.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    8.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    6.8470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    8.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    6.3678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    7.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.8678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8671    6.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    6.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    7.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    7.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    8.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    7.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    7.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    7.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    9.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    8.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    9.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    2.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
 12  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  6  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24867535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAGAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAQCAAACDzhgAYDAALAAgCoAAVQdACAAAEAAAABAICIAECDUAIAgCAUQAAOEAKRAEAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-2-amino-6-[(1S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-2-amino-6-[(1S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>)-2-amino-6-[(1<I>S</I>)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1<I>H</I>-pteridin-4-one;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
(6R)-2-amino-6-[(1S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-2-azanyl-6-[(1S)-1,2-bis(oxidanyl)propyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-2-amino-6-[(1S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3?,4-,6-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
RKSUYBCOVNCALL-CPDCYLOMSA-N

> <PUBCHEM_EXACT_MASS>
313.0708448

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17Cl2N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC([C@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.0708448

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  6
15  16  8
15  18  8
12  3  6
14  4  3
8  16  8
8  19  8
9  18  8
9  19  8

$$$$