5389004
  -OEChem-05032420192D

 46 50  0     1  0  0  0  0  0999 V2000
    5.5161    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    0.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462   -1.0954    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1142   -1.3924    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3821    0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9593   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8390   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9449    0.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -0.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5701   -0.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9878    0.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908   -0.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7855   -2.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4304   -2.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -2.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0466   -2.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    1.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    2.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -2.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  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  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WIEABYsAAACBAAAAHgAQAAAADIzBmAQxAIPAAACIAqBWQAACAAAgAAAIiIEIAMiIYDKAVRCUIAAokAKIiccIiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino)methylene]naphthalen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino)methylidene]-2-naphthalenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>Z</I>)-1-[(1,3,6-triazatricyclo[4.3.1.1<SUP>3,8</SUP>]undecan-8-ylamino)methylidene]naphthalen-2-one

> <PUBCHEM_IUPAC_NAME>
(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino)methylidene]naphthalen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino)methylidene]naphthalen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1Z)-1-[(1,3,6-triazatricyclo[4.3.1.13,8]undecan-8-ylamino)methylene]naphthalen-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N4O/c24-18-6-5-15-3-1-2-4-16(15)17(18)9-20-19-10-21-7-8-22(11-19)14-23(12-19)13-21/h1-6,9,20H,7-8,10-14H2/b17-9-

> <PUBCHEM_IUPAC_INCHIKEY>
LADFDDFQGSYKBA-MFOYZWKCSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
322.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CC3(CN1CN(C3)C2)NC=C4C(=O)C=CC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CC3(CN1CN(C3)C2)N/C=C/4\C(=O)C=CC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
16  18  8
16  20  8
18  22  8
20  23  8
22  24  8
23  24  8

$$$$