69222671
  -OEChem-05042412352D

 44 47  0     0  0  0  0  0  0999 V2000
    7.2641   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  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 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69222671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHAIQAAAADArBHyQx8PbIEACgAyZiZACCgCkhB6AJmKA4ZpiIKKLB29GEJAhokALIyCcQgIAOAAAAIAACAAAAAABAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-chlorophenyl)ethyl]-2-phenyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-chlorophenyl)ethyl]-2-phenyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-chlorophenyl)ethyl]-2-phenylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-chlorophenyl)ethyl]-2-phenylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-chlorophenyl)ethyl]-2-phenyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-chlorophenyl)ethyl-(2-phenylquinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18ClN3/c23-18-10-6-7-16(15-18)13-14-24-22-19-11-4-5-12-20(19)25-21(26-22)17-8-2-1-3-9-17/h1-12,15H,13-14H2,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BRZUZHKHKMMYCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.4

> <PUBCHEM_EXACT_MASS>
359.1189253

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
359.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCCC4=CC(=CC=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCCC4=CC(=CC=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.1189253

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
12  17  8
13  18  8
14  21  8
14  22  8
15  19  8
16  20  8
17  18  8
19  23  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
3  11  8
3  7  8
4  10  8
4  11  8
7  8  8
8  10  8
8  12  8
9  15  8
9  16  8

$$$$