16274573
  -OEChem-05102413472D

 50 53  0     0  0  0  0  0  0999 V2000
   10.1262   -0.6893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0152    2.5746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3723    0.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    0.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.3794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7045    1.6241    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5013   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4153    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -0.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326   -0.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    1.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    1.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004   -0.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936   -0.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490    1.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914    2.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656    2.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -1.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294    0.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508    2.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  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 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 39  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
16274573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHAIEAAAADArBHyQ/8J8cWAChAzZnZwCCgC0xF6Ap2CA4dpqIaOLB25HUIAhogALIyCcQAAAMAACAAAIAABAAAQAABAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-(2-chloro-4-nitro-phenyl)piperazin-1-yl]methyl]-2,6-dimethyl-imidazo[1,2-a]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(2-chloro-4-nitrophenyl)-1-piperazinyl]methyl]-2,6-dimethylimidazo[1,2-a]pyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methyl]-2,6-dimethylimidazo[1,2-a]pyridine

> <PUBCHEM_IUPAC_NAME>
3-[[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methyl]-2,6-dimethylimidazo[1,2-a]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]methyl]-2,6-dimethyl-imidazo[1,2-a]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-(2-chloro-4-nitro-phenyl)piperazino]methyl]-2,6-dimethyl-imidazo[1,2-a]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22ClN5O2/c1-14-3-6-20-22-15(2)19(25(20)12-14)13-23-7-9-24(10-8-23)18-5-4-16(26(27)28)11-17(18)21/h3-6,11-12H,7-10,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QFLUQYAIJIBTFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
399.1462027

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
399.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN2C(=NC(=C2CN3CCN(CC3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl)C)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN2C(=NC(=C2CN3CCN(CC3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl)C)C=C1

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.1462027

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  16  8
15  19  8
15  20  8
17  22  8
18  23  8
19  25  8
20  26  8
22  24  8
23  24  8
25  27  8
26  27  8
6  14  8
6  17  8
6  18  8
7  16  8
7  17  8

$$$$