67288888
  -OEChem-05072416482D

 45 48  0     0  0  0  0  0  0999 V2000
    3.4030    1.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -1.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -0.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    0.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    1.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078    0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088   -2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4888    0.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4888    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1088    0.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1088    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9188    1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67288888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAQAAAADAjBngQ/0JfMEACoAzV3dACCgCk1AqAJ2KE4ZNiIaPrA3dGUJYholwLIyeccicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-3-phenyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyrimidinyl]-3-phenylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(1-methyl-4-oxo-6,7-dihydro-5<I>H</I>-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-3-phenylurea

> <PUBCHEM_IUPAC_NAME>
1-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-3-phenylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(1-methyl-4-oxidanylidene-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-3-phenyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(4-keto-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-3-phenyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N6O2/c1-25-15-8-10-20-17(26)13(15)11-16(25)14-7-9-21-18(23-14)24-19(27)22-12-5-3-2-4-6-12/h2-7,9,11H,8,10H2,1H3,(H,20,26)(H2,21,22,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RTQUFEVZSUJXEW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
362.14912384

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=C1C3=NC(=NC=C3)NC(=O)NC4=CC=CC=C4)C(=O)NCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=C1C3=NC(=NC=C3)NC(=O)NC4=CC=CC=C4)C(=O)NCC2

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.14912384

> <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>
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>
11  14  8
13  14  8
17  18  8
18  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
3  13  8
3  9  8
5  17  8
5  19  8
6  19  8
6  20  8
9  11  8

$$$$