16066663
  -OEChem-04232419432D

 49 52  0     0  0  0  0  0  0999 V2000
   15.3519    1.1639    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9965   -1.4521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9670    0.0425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.4762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4965   -2.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965   -0.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.5721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -1.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8625   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7760   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4452   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9452    0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    2.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    3.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    2.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9049   -1.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0618   -0.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  9 29  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
 12 22  1  0  0  0  0
 12 31  1  0  0  0  0
 12 42  1  0  0  0  0
 13 26  1  0  0  0  0
 13 29  1  0  0  0  0
 13 43  1  0  0  0  0
 14 29  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  2  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 24 27  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 30 32  2  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 33  1  0  0  0  0
 32 48  1  0  0  0  0
 33 34  2  0  0  0  0
 33 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16066663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
914

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uQBkAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx0AAAHwYQQAAADAqB2CwzwYPAAAqMAiVSUHDDAZAlDxBIiJkIZsiIIDrh19GEIYholSLoyecYiQCeCACAAAQCAAAQAQAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(5-chloro-2-thienyl)sulfonyl]-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(5-chloro-2-thiophenyl)sulfonyl]-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1<I>H</I>-quinazolin-3-yl]phenyl]urea

> <PUBCHEM_IUPAC_NAME>
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-chloranylthiophen-2-yl)sulfonyl-3-[4-[6-fluoranyl-7-(methylamino)-2,4-bis(oxidanylidene)-1H-quinazolin-3-yl]phenyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-chloro-2-thienyl)sulfonyl]-3-[4-[6-fluoro-2,4-diketo-7-(methylamino)-1H-quinazolin-3-yl]phenyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LGSDFTPAICUONK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
523.0187168

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15ClFN5O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
523.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F

> <PUBCHEM_CACTVS_TPSA>
173

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.0187168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  17  8
10  19  8
11  16  8
11  19  8
15  16  8
15  17  8
15  21  8
16  20  8
18  24  8
18  25  8
20  22  8
21  23  8
22  23  8
24  27  8
25  28  8
26  27  8
26  28  8
3  30  8
3  34  8
30  32  8
32  33  8
33  34  8

$$$$