9549213
  -OEChem-04252423582D

 49 52  0     0  0  0  0  0  0999 V2000
    5.2619    3.0091    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2337    3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290    4.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -2.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -4.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -0.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -1.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.9661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -0.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -2.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -1.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886   -3.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -4.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -5.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -5.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -4.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -4.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809   -3.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    4.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9432    4.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5285    4.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  2  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  2  0  0  0  0
 10 20  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9549213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAgAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQwAAAACCzD1wc3/7/MFAigASZjZACC2C1xOLAB2Lgu3JidbiLkeFq0NCos0BPOqCeAQAAAAIAABAAAQAABAAAIAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-9-[3-(propan-2-ylamino)propyl]-6-purinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

> <PUBCHEM_IUPAC_NAME>
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]purin-9-yl]propyl-isopropyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SUPVGFZUWFMATN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
512.04914

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21IN6O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
512.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.04914

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
17  20  8
21  22  8
21  25  8
22  23  8
23  24  8
24  27  8
25  27  8
5  15  8
5  16  8
7  16  8
7  17  8
8  15  8
8  26  8
9  20  8
9  26  8

$$$$