70405343
  -OEChem-04262403422D

 62 62  0     0  0  0  0  0  0999 V2000
    6.1337    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    4.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304    4.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    4.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    7.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   10.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    5.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    4.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    8.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3644    3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3644    4.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    5.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    6.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    6.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    5.9917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    5.9917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    3.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    4.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    5.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    3.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    3.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    6.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5998    3.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969    3.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8275    2.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6744    2.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9013    3.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9013    5.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0544    5.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8275    4.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    4.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    7.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    8.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    8.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2674    4.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    3.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    3.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    3.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    7.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    6.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   10.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   10.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 53  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 51  1  0  0  0  0
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 13 35  1  0  0  0  0
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 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70405343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQCAAADEzhngYz/vNIFgCoAyZifACCiCkhIiABmCA+7JiNZuLE+NucNCpu1hvL6Cew0LMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-hydroxy-2-methyl-propyl) 4-(4-amino-6,7-dimethoxy-2-quinolyl)piperazine-1-carboxylate;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-amino-6,7-dimethoxy-2-quinolinyl)-1-piperazinecarboxylic acid (2-hydroxy-2-methylpropyl) ester;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methyl-2-oxidanyl-propyl) 4-(4-azanyl-6,7-dimethoxy-quinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-amino-6,7-dimethoxy-2-quinolyl)piperazine-1-carboxylic acid (2-hydroxy-2-methyl-propyl) ester;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N4O5.ClH.H2O/c1-20(2,26)12-29-19(25)24-7-5-23(6-8-24)18-10-14(21)13-9-16(27-3)17(28-4)11-15(13)22-18;;/h9-11,26H,5-8,12H2,1-4H3,(H2,21,22);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
YEAMZCDTHCWPKI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
458.1932124

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31ClN4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
458.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(COC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=C2)N)OC)OC)O.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(COC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=C2)N)OC)OC)O.O.Cl

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.1932124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  22  8
16  18  8
18  21  8
21  23  8
22  23  8
22  26  8
23  27  8
26  28  8
27  29  8
28  29  8

$$$$