69593164
  -OEChem-05042406352D

 50 51  0     0  0  0  0  0  0999 V2000
    5.2246    2.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231   -0.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    1.7337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0010    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8690    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988   -0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7331    1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -1.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -1.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657    2.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    2.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402    0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5373    0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -2.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -2.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3977    2.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6007    2.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.9968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    2.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -1.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4723    0.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2693    0.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406   -0.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9610    2.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -1.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -2.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -2.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0451    1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2688    1.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4210    2.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 20  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69593164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABAAAAAABAAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAhAgAIiAEwdIgIYDLAkZGUIAhglADIyAcYiMCOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,8-dipentyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,8-dipentyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,8-dipentyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
4,8-dipentyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,8-dipentyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,8-diamyl-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N2O/c1-3-5-7-9-15-11-12-17-18(13-15)21-19(22)14-16(20-17)10-8-6-4-2/h11-13H,3-10,14H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JVXCMXFOQOJTBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
300.220163521

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=NC2=C(C=C(C=C2)CCCCC)NC(=O)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=NC2=C(C=C(C=C2)CCCCC)NC(=O)C1

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.220163521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
10  18  8
13  14  8
13  15  8
14  19  8
18  19  8

$$$$