132663
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 33 35  0     1  0  0  0  0  0999 V2000
   -4.3729   -0.5017   -3.1010 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.4396    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -1.6365   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.2837    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -0.5346   -0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.0568   -1.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    4.2535   -0.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -2.3898    1.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -3.5185    0.6684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830   -2.9611   -1.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.3447   -0.9809 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1828    0.7673   -0.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3514    1.8779   -0.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4758    3.1761   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.5741    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -1.7355   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753   -0.7579   -1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301   -2.7568   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -3.3294    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -0.2828   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    1.1321   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -0.3905    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    2.0350    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    3.0364   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    3.4411   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.8582   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -0.4562   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    5.1221   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992    4.0040    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -3.9727    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982   -3.6678   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776   -2.3978   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  3 27  1  0  0  0  0
 12  4  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAEAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgBYCAABPBThmwYFsN5IFgCiAgJhZACQhCsRgKQVUKAoRDCDGAJAyEAPxAgPGALTACCwEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(4-amino-3-bromo-pyrazolo[3,4-d]pyrimidin-1-yl)-5-(aminomethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(4-amino-3-bromo-1-pyrazolo[3,4-d]pyrimidinyl)-5-(aminomethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(aminomethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(aminomethyl)-5-(4-azanyl-3-bromanyl-pyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-(4-amino-3-bromo-pyrazolo[3,4-d]pyrimidin-1-yl)-5-(aminomethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13BrN6O3/c11-7-4-8(13)14-2-15-9(4)17(16-7)10-6(19)5(18)3(1-12)20-10/h2-3,5-6,10,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LTTBFVDMHCIDPM-BHBWVORQSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
344.02325

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13BrN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
345.15262

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(C(=N1)N)C(=NN2C3C(C(C(O3)CN)O)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(C(=N1)N)C(=NN2[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)Br

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.02325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  6
16  17  8
17  18  8
17  19  8
11  3  5
12  4  5
13  5  6
5  16  8
5  6  8
6  18  8
8  16  8
8  20  8
9  19  8
9  20  8

$$$$