5470332
  -OEChem-05132409482D

 52 54  0     0  0  0  0  0  0999 V2000
    4.4350    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    8.6025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153    2.5299    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7833    2.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    7.0817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    7.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    4.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639   10.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    3.0363    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8022    5.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    6.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    6.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    8.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182    7.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    4.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    4.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    6.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    4.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318   10.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998   10.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    5.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    6.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992    7.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    9.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811    8.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    7.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6698    8.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    9.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    5.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    6.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    4.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397   10.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8699   10.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0239   11.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118   11.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640   10.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877   10.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    6.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5470332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgQUAAAADAzBngYzxvPYVAClAyRiRwCCiCAhMikomCA+fJqMZuLE8duUNChswJPI6CewwPAOAECBQAQCACAAgQKACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride

> <PUBCHEM_IUPAC_NAME>
14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thione;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N5O3S.ClH/c1-23(2)9-4-10-24-15-7-8-16(25(26)27)19-17(15)18(22-20(24)29)13-11-12(28-3)5-6-14(13)21-19;/h5-8,11H,4,9-10H2,1-3H3,(H,22,29);1H

> <PUBCHEM_IUPAC_INCHIKEY>
TVFTVEWXLUPTTN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
447.1131884

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClN5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
447.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCN1C2=C3C(=C4C=C(C=CC4=NC3=C(C=C2)[N+](=O)[O-])OC)NC1=S.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN1C2=C3C(=C4C=C(C=CC4=NC3=C(C=C2)[N+](=O)[O-])OC)NC1=S.Cl

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.1131884

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
11  16  8
12  20  8
14  17  8
16  22  8
17  21  8
17  24  8
20  23  8
21  25  8
22  23  8
24  26  8
25  27  8
26  27  8
8  16  8
8  21  8

$$$$