67160877
  -OEChem-05112423442D

 47 50  0     1  0  0  0  0  0999 V2000
    9.2651    1.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9562   -1.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.4461    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.1369    0.0814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481   -1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230   -1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988   -1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9773   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2367   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529   -0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    0.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -1.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481   -1.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -2.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -1.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916    1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916   -2.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406   -1.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1393   -0.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977    1.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6006    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9075    1.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8201   -1.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7776   -1.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6534   -2.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0693   -0.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 40  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67160877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAABAASAAAAAwAAAABYAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIEODMgMJjqEtRuGOSjmxhGIqYe8iMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(cyclobutadienyl)-N-[(2-methyl-3-furyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(cyclobutadienyl)-N-[(2-methyl-3-furanyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(cyclobutadienyl)-<I>N</I>-[(2-methylfuran-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(cyclobutadienyl)-N-[(2-methylfuran-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(cyclobutadienyl)-N-[(2-methylfuran-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(cyclobutadienyl)-N-[(2-methyl-3-furyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O2/c1-15-19(9-12-25-15)14-22-21(24)18-6-5-16-7-10-23(20-3-2-4-20)11-8-17(16)13-18/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NARVMKYGJGVAPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
334.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CO1)CNC(=O)C2=CC3=C(CCN(CC3)C4=CC=C4)C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CO1)CNC(=O)C2=CC3=C(CCN(CC3)C4=CC=C4)C=C2

> <PUBCHEM_CACTVS_TPSA>
45.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
13  15  8
14  15  8
2  22  8
2  25  8
21  22  8
21  23  8
23  25  8
9  10  8
9  12  8

$$$$