25086304
  -OEChem-04262403592D

 64 68  0     1  0  0  0  0  0999 V2000
    9.4680   -1.3610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    0.1386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402   -3.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700   -1.8610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253    4.1541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3275    2.7839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4543    5.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2450    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944    4.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    1.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8234    5.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -3.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -3.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -5.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -4.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -5.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700   -2.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6020   -1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6020   -2.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256    3.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    2.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0539    5.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    4.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    5.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    2.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    3.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792    4.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    2.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    1.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0293    6.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    1.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    0.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662   -0.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305   -0.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -3.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -4.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -2.7191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -2.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -4.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -5.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -3.7862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -3.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -5.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878   -6.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -5.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -4.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -6.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -5.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -0.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -3.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -3.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 26  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  1  0  0  0
  8 11  1  0  0  0  0
  8 13  1  6  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  6  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 31  2  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25086304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oAAEAAAAAAAAAAAAAAAAAeIEAAAsQAAAAAAWAFgB4AAAHgIQAAAADQrBlyQ9sJ/MGACoATd3dACCgC03F6AJ2KG4dtiIaPrB27HUIYholgLIyWcUgMAOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
azocan-1-yl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]-6-chloro-imidazo[1,2-a]pyridin-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-azocanyl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]-6-chloro-2-imidazo[1,2-a]pyridinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
azocan-1-yl-[3-[[2-[(1<I>S</I>,2<I>S</I>,4<I>S</I>)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]-6-chloroimidazo[1,2-a]pyridin-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
azocan-1-yl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]-6-chloroimidazo[1,2-a]pyridin-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azocan-1-yl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]-6-chloranyl-imidazo[1,2-a]pyridin-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
azocan-1-yl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]-6-chloro-imidazo[1,2-a]pyridin-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H33ClN4O/c26-21-8-9-23-28-24(25(31)29-12-4-2-1-3-5-13-29)22(30(23)17-21)16-27-11-10-20-15-18-6-7-19(20)14-18/h6-9,17-20,27H,1-5,10-16H2/t18-,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AMLGHOZZKQRBSX-HSALFYBXSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
440.2342894

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
441.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CCC1)C(=O)C2=C(N3C=C(C=CC3=N2)Cl)CNCCC4CC5CC4C=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CCC1)C(=O)C2=C(N3C=C(C=CC3=N2)Cl)CNCC[C@@H]4C[C@H]5C[C@@H]4C=C5

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.2342894

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
17  18  8
27  29  8
28  30  8
29  31  8
30  31  8
5  17  8
5  27  8
5  28  8
6  18  8
6  27  8
7  32  5
8  13  6
9  34  6

$$$$