11374229
  -OEChem-04262409382D

 53 53  0     0  0  0  0  0  0999 V2000
    0.4281    0.2921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.3671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387    4.4641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5739    2.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    1.7921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410    1.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    3.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308    3.4860    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1602    0.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718    2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    8.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    0.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    2.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    2.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    3.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    2.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    9.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    9.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    8.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    6.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    6.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    7.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    2.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    8.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    7.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    7.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    8.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
 11 21  1  0  0  0  0
 11 26  2  0  0  0  0
 12 25  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 50  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  CHG  2   3  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
11374229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAABgAAAHgYcAAAADALBWiS/iJP6UAipAjBnfQCCgCExBzAN2KA4ZpmIYOLB25GUIAhgggLIyAYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[(6-chloro-3-pyridyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;N-methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;[(<I>E</I>)-(2-methyl-2-methylsulfanylpropylidene)amino] <I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[(6-chloranylpyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[(6-chloro-3-pyridyl)methyl]-2-imidazolin-2-yl]nitramide;N-methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10ClN5O2.C7H14N2O2S/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17;1-7(2,12-4)5-9-11-6(10)8-3/h1-2,5H,3-4,6H2,(H,11,13);5H,1-4H3,(H,8,10)/b;9-5+

> <PUBCHEM_IUPAC_INCHIKEY>
VOZHNTZGDINTKN-DTDKZNDQSA-N

> <PUBCHEM_EXACT_MASS>
445.1299011

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24ClN7O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C=NOC(=O)NC)SC.C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(/C=N/OC(=O)NC)SC.C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.1299011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  21  8
11  26  8
18  20  8
18  21  8
20  24  8
24  26  8

$$$$