9823820
  -OEChem-04242403542D

 49 52  0     0  0  0  0  0  0999 V2000
    8.0437    3.5272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6705    1.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5192    2.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872    2.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9009    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6590    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444    2.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4306    0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3804    0.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9759    1.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4914    2.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5120    3.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7800    3.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791    0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    2.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -2.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 37  1  0  0  0  0
  8 20  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9823820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAGAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADC7BniY/xvLIFACoAzV3VACCiCA1JyAI2KE+btiMJvbFt5vGOWju9hvI6ae4/e/eKEACAwAKABBQgAQGABQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-quinoline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-chloro-4-[[(cyclopropylamino)-oxomethyl]amino]phenoxy]-7-methoxy-6-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-chloranyl-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-quinoline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-quinoline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WOSKHXYHFSIKNG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
426.1094828

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
426.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.1094828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  15  8
14  16  8
15  21  8
16  22  8
17  19  8
17  20  8
17  23  8
18  21  8
18  22  8
19  27  8
20  26  8
23  24  8
24  25  8
25  26  8
27  28  8
8  20  8
8  28  8

$$$$