68695832
  -OEChem-04242400112D

 73 74  0     1  0  0  0  0  0999 V2000
   11.0313    7.6255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0313    5.1118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    8.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    9.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8022    4.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6682    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    6.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    8.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    7.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    8.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   11.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    7.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    5.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    9.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    8.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    9.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449   10.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   11.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   11.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   11.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109   11.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    7.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    6.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   12.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   13.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   12.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0313    7.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0313    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 72  1  0  0  0  0
  2 73  1  0  0  0  0
  3 25  1  0  0  0  0
  3 36  1  0  0  0  0
  4 29  2  0  0  0  0
 11  5  1  1  0  0  0
  5 17  1  0  0  0  0
  5 48  1  0  0  0  0
 12  6  1  1  0  0  0
  6 18  2  0  0  0  0
  7 17  2  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  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 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 29  1  0  0  0  0
 24 28  2  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 30 33  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 37  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68695832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADCzBnwYz9vbIFACoAydydACCiCkjIqAJmKC+bJiMbqLE+fuUNChs1hPI6CewwBAOAEABAAACAAAAgAIAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(1S,2R)-2-[[amino(phenyl)methylene]amino]cyclohexyl]amino]-N-butyl-6-methoxy-quinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(1S,2R)-2-[[amino(phenyl)methylidene]amino]cyclohexyl]amino]-N-butyl-6-methoxy-2-quinazolinecarboxamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(1<I>S</I>,2<I>R</I>)-2-[[amino(phenyl)methylidene]amino]cyclohexyl]amino]-<I>N</I>-butyl-6-methoxyquinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[[(1S,2R)-2-[[amino(phenyl)methylidene]amino]cyclohexyl]amino]-N-butyl-6-methoxyquinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(1S,2R)-2-[[azanyl(phenyl)methylidene]amino]cyclohexyl]amino]-N-butyl-6-methoxy-quinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(1S,2R)-2-[[amino(phenyl)methylene]amino]cyclohexyl]amino]-N-butyl-6-methoxy-quinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34N6O2.2ClH/c1-3-4-16-29-27(34)26-31-21-15-14-19(35-2)17-20(21)25(33-26)32-23-13-9-8-12-22(23)30-24(28)18-10-6-5-7-11-18;;/h5-7,10-11,14-15,17,22-23H,3-4,8-9,12-13,16H2,1-2H3,(H2,28,30)(H,29,34)(H,31,32,33);2*1H/t22-,23+;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVOVWZUMNNXJTA-NREMKMRBSA-N

> <PUBCHEM_EXACT_MASS>
546.2276798

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36Cl2N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
547.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)NC3CCCCC3N=C(C4=CC=CC=C4)N.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)N[C@H]3CCCC[C@H]3N=C(C4=CC=CC=C4)N.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.2276798

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
17  19  8
19  21  8
19  22  8
20  26  8
20  27  8
21  24  8
22  25  8
24  28  8
25  28  8
26  30  8
27  31  8
30  33  8
31  33  8
11  5  5
12  6  5
7  17  8
7  23  8
9  21  8
9  23  8

$$$$