1783
  -OEChem-05142409512D

 49 51  0     0  0  0  0  0  0999 V2000
    5.4641   -3.0709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    1.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    0.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.6315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727   -1.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    2.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674    3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    2.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -1.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    2.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    3.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    3.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    2.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    1.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044    0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    0.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178   -2.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8255   -0.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9585   -3.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620    2.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    2.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  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
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABGAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgYQAAAADQrh3yY/mZdMFAioAzZnfASC0C1xH7AJ2Dw4dpmKaGLhm5GdIAhogAL4yCcQAAAKAAAAABCAAAAAAAAAIQAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)imidazol-2-yl]methyl carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid [5-[(3,5-dichlorophenyl)thio]-4-propan-2-yl-1-(pyridin-4-ylmethyl)-2-imidazolyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate

> <PUBCHEM_IUPAC_NAME>
[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-[3,5-bis(chloranyl)phenyl]sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid [5-[(3,5-dichlorophenyl)thio]-4-isopropyl-1-(4-pyridylmethyl)imidazol-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YQXCVAGCMNFUMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
450.0684025

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20Cl2N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
451.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.0684025

> <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>
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>
11  12  8
18  20  8
18  21  8
19  22  8
19  23  8
20  24  8
21  25  8
22  27  8
23  26  8
26  29  8
27  29  8
6  12  8
6  13  8
7  11  8
7  13  8
8  24  8
8  25  8

$$$$