3384265
  -OEChem-04252402582D

 52 55  0     1  0  0  0  0  0999 V2000
    2.9176    1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 38  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 20 26  2  0  0  0  0
 20 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3384265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAQAAAADQyBmAIzxoNABACYBqRSQACiCAAhIgAIiAEGbMiMpjLEsZuEMChkwBPI6W+YyfCOqAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-(4-methoxyphenyl)-5-oxo-1-(p-tolyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxidanylidene-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-keto-4-(4-methoxyphenyl)-1-(p-tolyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O2/c1-15-6-10-17(11-7-15)27-20-4-3-5-21(28)23(20)22(19(14-25)24(27)26)16-8-12-18(29-2)13-9-16/h6-13,22H,3-5,26H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
TWHOEKWQZJYNIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
385.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)OC)C(=O)CCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)OC)C(=O)CCC3

> <PUBCHEM_CACTVS_TPSA>
79.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  17  8
15  18  8
16  19  8
16  20  8
17  22  8
18  23  8
19  25  8
20  26  8
22  24  8
23  24  8
25  27  8
26  27  8
7  15  3

$$$$