56477927
  -OEChem-04232420462D

 42 44  0     0  0  0  0  0  0999 V2000
    3.7891    2.2076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884    1.9315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    3.6541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    2.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    4.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    5.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    4.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    4.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    6.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    6.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295    3.4114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6 28  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
  9 39  1  0  0  0  0
 10 28  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 26  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 25  2  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56477927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADAyF3hKx15LIFAisAyVydACC+KllKjkJiDU2bNiMJrLkvZuEMShu1RNI6aeYyaCeCAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-4-ureido-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(carbamoylamino)-N-[4-[2-(difluoromethoxy)phenyl]-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(carbamoylamino)-<I>N</I>-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-(carbamoylamino)-N-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(aminocarbonylamino)-N-[4-[2-[bis(fluoranyl)methoxy]phenyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-4-ureido-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14F2N4O3S/c19-16(20)27-14-4-2-1-3-12(14)13-9-28-18(23-13)24-15(25)10-5-7-11(8-6-10)22-17(21)26/h1-9,16H,(H3,21,22,26)(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RODHUIACHICGCQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
404.07546782

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F2N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)NC(=O)N)OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)NC(=O)N)OC(F)F

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.07546782

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1  16  8
1  17  8
11  13  8
11  15  8
12  17  8
13  19  8
14  21  8
14  22  8
15  23  8
19  26  8
20  24  8
20  25  8
21  24  8
22  25  8
23  26  8
8  12  8
8  16  8

$$$$