44602155
  -OEChem-04262407392D

 58 59  0     1  0  0  0  0  0999 V2000
    4.8312    1.0104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    3.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613    3.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    7.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613    1.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212    3.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0273    1.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613    4.0346    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4952    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    5.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2273    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2273    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    7.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    7.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2273    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    8.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    8.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0273    2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982    3.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    3.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    5.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073    6.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    6.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    5.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5373    3.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7642    4.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173    5.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526    7.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512    6.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073    6.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    7.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    3.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    8.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    9.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    8.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1152    8.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    9.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8752    8.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    2.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5630    1.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3 29  2  0  0  0  0
  4 32  2  0  0  0  0
  5 57  1  0  0  0  0
  6 58  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 20  2  0  0  0  0
 12 32  1  0  0  0  0
 13 29  1  0  0  0  0
 13 32  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  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 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  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
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 28  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 47  1  0  0  0  0
 26 31  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44602155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgIQCAAACCrBkCQzwIPAAICoASdydDCCAAEhBwAJiAEodoiIYCrB25GUIAhghSLIyAcQAAAAAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-10-[4-(diethylamino)-1-methyl-butyl]benzo[g]pteridine-2,4-dione;sulfuric acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-10-[5-(diethylamino)pentan-2-yl]benzo[g]pteridine-2,4-dione;sulfuric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-10-[5-(diethylamino)pentan-2-yl]benzo[g]pteridine-2,4-dione;sulfuric acid

> <PUBCHEM_IUPAC_NAME>
7-chloro-10-[5-(diethylamino)pentan-2-yl]benzo[g]pteridine-2,4-dione;sulfuric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-10-[5-(diethylamino)pentan-2-yl]benzo[g]pteridine-2,4-dione;sulfuric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-10-[4-(diethylamino)-1-methyl-butyl]benzo[g]pteridine-2,4-quinone;sulfuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24ClN5O2.H2O4S/c1-4-24(5-2)10-6-7-12(3)25-15-9-8-13(20)11-14(15)21-16-17(25)22-19(27)23-18(16)26;1-5(2,3)4/h8-9,11-12H,4-7,10H2,1-3H3,(H,23,26,27);(H2,1,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
AQQZAHFUJIPVSM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
487.1292324

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26ClN5O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
488.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCCC(C)N1C2=C(C=C(C=C2)Cl)N=C3C1=NC(=O)NC3=O.OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCCC(C)N1C2=C(C=C(C=C2)Cl)N=C3C1=NC(=O)NC3=O.OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.1292324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  23  8
11  24  8
12  20  8
12  32  8
13  29  8
13  32  8
14  18  3
19  23  8
19  25  8
23  26  8
24  29  8
25  30  8
26  31  8
30  31  8
9  19  8
9  20  8

$$$$