4207945
  -OEChem-06191310572D

 49 53  0     0  0  0  0  0  0999 V2000
    7.6730   -1.5320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -0.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6669   -1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -1.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669   -1.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0833   -0.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0833   -1.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370   -1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050   -1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1669   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1669   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1669   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1669   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6669   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1669   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710   -2.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    1.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8569   -2.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8569    0.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769   -2.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    0.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6299   -2.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4769   -2.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7038   -1.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 30  1  0  0  0  0
  3 32  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 37  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 36  1  0  0  0  0
 21 27  1  0  0  0  0
 21 38  1  0  0  0  0
 22 28  2  0  0  0  0
 22 39  1  0  0  0  0
 23 29  1  0  0  0  0
 23 40  1  0  0  0  0
 24 31  1  0  0  0  0
 24 41  1  0  0  0  0
 27 30  2  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 31 45  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4207945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAAwYMAAAAAAAFgB/gAAHgQYAAAADAyBngIzxvLABECuA6VyUAKSDAQlMgkYmCH2fNiOZrLE9f+HPSjs2RNY6ae436LuAECAAAQIACAAgQAACBAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[[2-(4-methoxyphenyl)-5-benzotriazolyl]amino]-sulfanylidenemethyl]-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[2-(4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[2-(4-methoxyphenyl)benzotriazol-5-yl]thiocarbamoyl]coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17N5O3S/c1-30-17-9-7-16(8-10-17)28-26-18-11-6-15(13-19(18)27-28)24-23(32)25-22(29)21-12-14-4-2-3-5-20(14)31-21/h2-13H,1H3,(H2,24,25,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
XQUQGKNPBRKTOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
443.10521

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.47778

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=S)NC(=O)C4=CC5=CC=CC=C5O4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=S)NC(=O)C4=CC5=CC=CC=C5O4

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.10521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  16  8
12  13  8
12  18  8
14  21  8
14  22  8
15  17  8
15  20  8
15  23  8
16  18  8
17  24  8
19  20  8
2  17  8
2  19  8
21  27  8
22  28  8
23  29  8
24  31  8
27  30  8
28  30  8
29  31  8
5  6  8
5  7  8
6  10  8
7  11  8

$$$$