11421762
  -OEChem-05142403542D

 63 65  0     0  0  0  0  0  0999 V2000
    3.1350    3.2690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922   11.5956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    8.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7629    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692   10.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    7.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202   14.2692    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3189   13.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    3.0737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    1.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    2.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012   10.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   11.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135   13.3557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7331    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    8.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7629    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    8.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    8.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    9.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    6.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012   11.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012   12.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    8.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012   12.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    8.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    3.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382    8.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    6.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382    6.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    5.8878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382    9.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2657   13.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5729    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    9.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    8.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    7.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 28  1  0  0  0  0
  3 36  1  0  0  0  0
  4 27  1  0  0  0  0
  4 38  1  0  0  0  0
  5 27  2  0  0  0  0
  6 30  2  0  0  0  0
  7 36  2  0  0  0  0
  8 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 41  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 21  1  0  0  0  0
 12 27  1  0  0  0  0
 12 48  1  0  0  0  0
 13 30  1  0  0  0  0
 13 34  1  0  0  0  0
 13 56  1  0  0  0  0
 14 34  2  0  0  0  0
 14 37  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  2  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 35 37  2  0  0  0  0
 36 39  1  0  0  0  0
 37 57  1  0  0  0  0
 38 58  1  0  0  0  0
 38 59  1  0  0  0  0
 38 60  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 39 63  1  0  0  0  0
M  CHG  2   8  -1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
11421762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHgQUAAAADAzF3ga/37bZ1AitAzX3fwCC+K31Orlp2T0+fNuMbrbkvZuWO2zu8ZNo6aeYyCCOAAQAACAIACAACAAAQBAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester;N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>-(6-propylsulfanyl-1<I>H</I>-benzimidazol-2-yl)carbamate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

> <PUBCHEM_IUPAC_NAME>
methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester;N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9N3O5S.C12H15N3O2S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h2-6H,1H3,(H,13,14,17);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
KUHQSZNPMAXIBV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
572.11478947

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N6O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
572.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
235

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
572.11478947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
10  16  8
10  21  8
11  17  8
11  21  8
14  34  8
14  37  8
16  17  8
16  18  8
17  20  8
18  19  8
19  22  8
2  34  8
2  35  8
20  22  8
26  28  8
26  29  8
28  31  8
29  32  8
31  33  8
32  33  8
35  37  8

$$$$