56593110
  -OEChem-05082418012D

 45 48  0     0  0  0  0  0  0999 V2000
    5.5714   -2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7352    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -0.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    0.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594    1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650    0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711    1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -2.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -0.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -2.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -0.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -3.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -2.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050   -0.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    2.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    3.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -0.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    3.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4068    0.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2952    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1412    1.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9110    2.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAADB1AAAHgAIAAAADAzBngY/htMABACqAzRnUACSDAQgsgAemCA+fJiMZqKEsRuEMCBkzhOI6AeQwPAO4AADAAAQAADAAAYAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(6-methoxy-2-naphthyl)triazol-2-yl]-(1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(6-methoxy-2-naphthalenyl)-2-triazolyl]-(1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-(6-methoxynaphthalen-2-yl)triazol-2-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(6-methoxynaphthalen-2-yl)-1,2,3-triazol-2-yl]-piperidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(6-methoxy-2-naphthyl)triazol-2-yl]-piperidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O2/c1-25-17-8-7-14-11-16(6-5-15(14)12-17)18-13-20-23(21-18)19(24)22-9-3-2-4-10-22/h5-8,11-13H,2-4,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LRIUDFSLZMRCBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
336.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C=C(C=C2)C3=NN(N=C3)C(=O)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C=C(C=C2)C3=NN(N=C3)C(=O)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.15862589

> <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>
13  18  8
14  17  8
14  19  8
15  16  8
15  17  8
15  21  8
16  20  8
16  22  8
19  20  8
21  24  8
22  23  8
23  24  8
4  5  8
4  6  8
5  13  8
6  18  8

$$$$