6604928
  -OEChem-04232414272D

 46 48  0     0  0  0  0  0  0999 V2000
    6.1808   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3147    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7788    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8615   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8113    1.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2634   -0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186   -1.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940    1.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3824    1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    1.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -1.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699   -1.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4279   -0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8631   -0.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7764    0.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 42  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6604928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAAAAAAYMAAAAsAAAAAAAAAAABgAAAHAQUAAAACCjBEgSD8JbYUAihAAZgZwCA0ClBEKAhEKAoVBKASAJAyEAUBAgIEILAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4,N6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4,N6-dicyclopentyl-2-(methylthio)-5-nitropyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>,6-<I>N</I>-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_NAME>
4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4,N6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopentyl-[6-(cyclopentylamino)-2-(methylthio)-5-nitro-pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
GSGVDKOCBKBMGG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
337.15724617

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
337.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.15724617

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
19  21  8
20  21  8
6  19  8
6  22  8
7  20  8
7  22  8

$$$$