154694481
  -OEChem-07022421402D

 47 50  0     1  0  0  0  0  0999 V2000
   15.0544    1.4827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923   -0.0381    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.7243   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5903   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4564   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4564    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1884   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1884    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047   -1.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029   -1.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5029    1.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    1.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285   -1.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1918   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9889   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2613    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -1.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    1.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    2.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7254   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  2  0  0  0  0
  6 28  3  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154694481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgIAAAAADArBmCQxAIMAAAC4BiVTdACiAAEgBQAJiAEIBsgIoCqB2xGEIAhghgCIiU8QgEAOBAACAAAAAAAIAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[3-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[3-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[3-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-5<I>H</I>-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
3-[[3-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[3-[(4-chlorophenyl)methyl]-4-oxidanylidene-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[3-(4-chlorobenzyl)-4-keto-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19ClN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
JNBDIOOOVLLTKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
390.1247389

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
390.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=C1N=CN(C2=O)CC3=CC=C(C=C3)Cl)CC4=CC(=CC=C4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=C1N=CN(C2=O)CC3=CC=C(C=C3)Cl)CC4=CC(=CC=C4)C#N

> <PUBCHEM_CACTVS_TPSA>
59.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.1247389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  11  8
10  13  8
14  17  8
14  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  24  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8
4  13  8
4  16  8
5  11  8
5  16  8

$$$$
