68692102
  -OEChem-04182422162D

 76 77  0     1  0  0  0  0  0999 V2000
   11.0316    4.8793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0316    7.3934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    7.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    1.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    6.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    8.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    9.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    3.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8022    4.6554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6682    3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    6.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    6.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343   10.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    9.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   11.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682   11.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    8.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    6.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    7.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   12.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682   12.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    3.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    2.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    2.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    5.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    5.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    3.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    3.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    4.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    5.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    3.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    4.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116    1.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   10.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    5.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    9.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    9.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   10.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109   11.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577   11.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562   10.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    8.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313    9.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    7.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203   12.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   12.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   12.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   12.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682   12.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   12.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    7.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    6.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0316    4.8793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0316    7.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 75  1  0  0  0  0
  2 76  1  0  0  0  0
  3 32  1  0  0  0  0
  3 36  1  0  0  0  0
  4 31  2  0  0  0  0
 11  5  1  1  0  0  0
  5 17  1  0  0  0  0
  5 47  1  0  0  0  0
 12  6  1  1  0  0  0
  6 19  1  0  0  0  0
  6 48  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  8 24  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 10 64  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  2  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 34  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 35  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 33  2  0  0  0  0
 30 63  1  0  0  0  0
 32 33  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68692102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAGAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAACx8AAAHgAQAAAADSzBnwYz9vbIFACoAydydACCiCkjIqAJmKC+bJiMbqLE+fuUNChs1hPI6CewwBAOAEABAAACAAAAgAIAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(1S,2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)cyclohexyl]amino]-N-(2-ethylbutyl)-6-methoxy-quinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(1S,2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)cyclohexyl]amino]-N-(2-ethylbutyl)-6-methoxy-2-quinazolinecarboxamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(1<I>S</I>,2<I>R</I>)-2-(3,4-dihydro-2<I>H</I>-pyrrol-5-ylamino)cyclohexyl]amino]-<I>N</I>-(2-ethylbutyl)-6-methoxyquinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[[(1S,2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)cyclohexyl]amino]-N-(2-ethylbutyl)-6-methoxyquinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(1S,2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)cyclohexyl]amino]-N-(2-ethylbutyl)-6-methoxy-quinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-ethylbutyl)-6-methoxy-4-[[(1S,2R)-2-(1-pyrrolin-2-ylamino)cyclohexyl]amino]quinazoline-2-carboxamide;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38N6O2.2ClH/c1-4-17(5-2)16-28-26(33)25-30-20-13-12-18(34-3)15-19(20)24(32-25)31-22-10-7-6-9-21(22)29-23-11-8-14-27-23;;/h12-13,15,17,21-22H,4-11,14,16H2,1-3H3,(H,27,29)(H,28,33)(H,30,31,32);2*1H/t21-,22+;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
MPTCRKCSHPUYKB-ZZYOSWMOSA-N

> <PUBCHEM_EXACT_MASS>
538.2589799

> <PUBCHEM_MOLECULAR_FORMULA>
C26H40Cl2N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
539.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)CNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)NC3CCCCC3NC4=NCCC4.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)CNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)N[C@H]3CCCC[C@H]3NC4=NCCC4.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.2589799

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
19  22  8
22  23  8
22  25  8
23  30  8
25  32  8
30  33  8
32  33  8
11  5  5
12  6  5
8  19  8
8  24  8
9  23  8
9  24  8

$$$$