60795
  -OEChem-05132403392D

 57 60  0     0  0  0  0  0  0999 V2000
    4.5961    1.5396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    2.5329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9339   -1.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -1.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2019   -1.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397   -1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038   -1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2019    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0679   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4419   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4419    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0679   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469   -0.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457    0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -2.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760   -2.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    0.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -2.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -2.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -2.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685   -0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714   -0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430   -2.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3401   -2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2005   -0.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034   -0.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6004    0.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034    0.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6785   -0.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    0.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4491   -2.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4491    0.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0001   -0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2019   -2.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  7 57  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 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 53  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgIQAAAADA7hmCYwxoPABACIAiVSUACCCAAhJwAIikEObogMZjLFs5vWOCjm1BnI6Ae42aOeIAAAAgICABRAAAAEBAQAKAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4-[4-(2,3-dichlorophenyl)piperazino]butoxy]-3,4-dihydrocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
CEUORZQYGODEFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
447.1480325

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.1480325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  17  8
14  18  8
17  23  8
18  24  8
19  21  8
19  28  8
21  26  8
22  26  8
22  29  8
23  27  8
24  27  8
28  29  8

$$$$