2754
  -OEChem-10101305022D

 54 57  0     0  0  0  0  0  0999 V2000
    7.2622   -0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5062   -0.1829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1782   -0.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7026   -1.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6815   -1.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7103    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8643    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687    2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1186    2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7488    0.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2799    1.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3888    1.6924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6381    0.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4401    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1908    2.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0801    3.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5490    2.4605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6057    3.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8254    3.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1229    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3259    0.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4655   -1.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625   -1.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3909    0.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    0.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334   -1.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    0.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -2.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxwAAAHgAYAAAADCzhmwYx1obIBACqAidydACCCAMhooAdyAE+bIiMJjLEuZuGOCjk1BPI6Ae42bKeAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-(1-cyclohexyl-5-tetrazolyl)butoxy]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[4-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RRGUKTPIGVIEKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
369.216475

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
369.46068

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4

> <PUBCHEM_CACTVS_TPSA>
81.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.216475

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
19  21  8
19  24  8
21  26  8
23  24  8
23  27  8
26  27  8
3  14  8
3  4  8
4  6  8
5  14  8
5  6  8

$$$$