69195927
  -OEChem-04262416162D

 47 50  0     0  0  0  0  0  0999 V2000
    9.4875    1.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -1.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    0.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8204   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205   -1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873    2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    0.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    0.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -2.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761   -2.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -1.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -2.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7072    0.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7072   -2.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1562    0.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1562   -1.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    1.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791    2.6342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098    2.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    0.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    2.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    1.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 28  1  0  0  0  0
  2 47  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  3  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  2  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69195927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAQAAABUAAAHgAACAAADAjBmAQyyIMAAgCIAiXSWACCAAAlAgAIiAEIbMgIJjLAlZGEcQhkxgHI2YeYyOCOwAACAAASAACAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-acetyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-acetyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-acetyl-6<I>H</I>-benzo[c][1]benzazocin-8-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(5-acetyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-ethanoyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-acetyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO3/c1-16(26)25-15-20-14-19(21-7-3-4-8-22(21)24(27)28)13-11-17(20)10-12-18-6-2-5-9-23(18)25/h2-14H,15H2,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZUMBGNNZXLWENR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
369.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CC2=C(C=CC3=CC=CC=C31)C=CC(=C2)C4=CC=CC=C4C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CC2=C(C=CC3=CC=CC=C31)C=CC(=C2)C4=CC=CC=C4C(=O)O

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  19  8
12  14  8
13  16  1
15  20  8
15  23  8
18  21  8
19  22  8
20  25  8
21  22  8
23  26  8
25  27  8
26  27  8
6  7  8
6  9  8
7  12  8
8  11  8
8  18  8
9  10  8

$$$$