9566138
  -OEChem-05102413472D

 40 42  0     0  0  0  0  0  0999 V2000
    4.1989    3.0717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    5.8123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -6.5168    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2005   -6.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    3.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -6.0168    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3854    1.2446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    2.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652   -1.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -4.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -4.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    0.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    4.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    5.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    6.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    7.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  2  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  6 37  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 27  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
9566138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sQBAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHwQcAAAADAzBmAwxxILyRECtArRzQwSSCAAlIgksiAEmbNqMJrLEtZuGOSj02BNI6aeY2fGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)-2-furyl]methyleneamino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)-2-furanyl]methylideneamino]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-fluorophenyl)-3-[(<I>E</I>)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-fluorophenyl)-3-[(E)-[5-(4-nitrophenyl)-2-furyl]methyleneamino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13FN4O3S/c19-13-2-1-3-14(10-13)21-18(27)22-20-11-16-8-9-17(26-16)12-4-6-15(7-5-12)23(24)25/h1-11H,(H2,21,22,27)/b20-11+

> <PUBCHEM_IUPAC_INCHIKEY>
XWYHGSPVUGDYGI-RGVLZGJSSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
384.06923963

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13FN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)F)NC(=S)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)F)NC(=S)N/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.06923963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  12  8
10  13  8
11  14  8
12  18  8
13  19  8
14  16  8
15  16  8
17  18  8
17  19  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  11  8
3  15  8

$$$$