121892
 OpenBabel05082101102D

 40 41  0  0  0  0  0  0  0  0999 V2000
    5.1350   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121892

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
348

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADAjhmA4yyILABACIAiRCWACCAAAhAgAIiIAIdIkIYCLA0dGcIAhglADIyAcQgAAOAACAAAQAACAAAQAACAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl <I>N</I>-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

>  <PUBCHEM_IUPAC_NAME>
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-amino-4-[(4-fluorobenzyl)amino]phenyl]carbamic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)

>  <PUBCHEM_IUPAC_INCHIKEY>
PCOBBVZJEWWZFR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
303.138305

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H18FN3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
303.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N

>  <PUBCHEM_CACTVS_TPSA>
76.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.138305

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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  12  8
10  14  8
11  12  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
8  11  8
8  13  8
9  15  8
9  16  8

$$$$
