6604926
  -OEChem-05062417082D

 37 40  0     0  0  0  0  0  0999 V2000
    3.4887   -3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    1.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -2.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560    2.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    4.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620    3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560    4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -2.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9669   -0.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    0.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    2.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    4.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978    4.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978    2.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 24  2  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFix/gAAHgAQAAAACAzBlgQ/xrLIFECoAbV3VASCiCQ/ciAI2CG/fNiOZvrE9fufPaju1BvY6eeY2YMQAACAAgAAEAAAAQAEAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea

> <PUBCHEM_IUPAC_NAME>
1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
AKMNUCBQGHFICM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
319.10692467

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC3=C4C(=NC=C3)C=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC3=C4C(=NC=C3)C=CC=N4

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.10692467

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  17  8
1  8  8
10  14  8
12  15  8
12  19  8
13  14  8
15  16  8
16  20  8
19  21  8
20  23  8
23  24  8
5  10  8
5  17  8
6  15  8
6  24  8
7  16  8
7  21  8
8  10  8
8  11  8
9  11  8
9  13  8

$$$$