11438771
  -OEChem-05132409402D

 36 38  0     0  0  0  0  0  0999 V2000
    5.7977    5.3010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.3010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990    4.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -4.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    3.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    1.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 22  2  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11438771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AQAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHQIAAAAADArBHyw/0JcMEADgEzZnZAiCgC0xF6AJ2CA4dpiIaGLBm5GUIAhogALIyCcQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-imidazol-4-yl]ethynyl]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-4-imidazolyl]ethynyl]pyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl]pyridine

> <PUBCHEM_IUPAC_NAME>
2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-imidazol-4-yl]ethynyl]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethyl-imidazol-4-yl]ethynyl]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UPZWINBEAHDTLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
325.0782033

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13ClFN3

> <PUBCHEM_MOLECULAR_WEIGHT>
325.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.0782033

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  14  8
13  15  8
14  16  8
15  16  8
19  20  8
19  21  8
20  22  8
21  23  8
3  6  8
3  7  8
4  7  8
4  9  8
5  22  8
5  23  8
6  9  8
8  12  8
8  13  8

$$$$