69688823
  -OEChem-05251319392D

 74 78  0     0  0  0  0  0  0999 V2000
    4.0000    4.6861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4942   -1.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4942   -3.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -1.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -1.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -2.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -4.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241   -3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301   -2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4904   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4904   -4.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6077   -1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -0.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -0.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9675   -2.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -2.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    0.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -2.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -2.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520   -0.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120   -0.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -4.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -4.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -4.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169   -0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169   -4.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   -4.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5010   -4.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104   -0.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4880    0.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704   -0.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704   -4.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4880   -5.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104   -4.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 34  1  0  0  0  0
  2 39  1  0  0  0  0
  3 35  1  0  0  0  0
  3 40  1  0  0  0  0
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  5 22  1  0  0  0  0
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  6 60  1  0  0  0  0
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  7 27  1  0  0  0  0
  8 22  2  0  0  0  0
  8 26  1  0  0  0  0
  9 22  1  0  0  0  0
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 10 28  1  0  0  0  0
 10 65  1  0  0  0  0
 10 66  1  0  0  0  0
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 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 51  1  0  0  0  0
 19 24  2  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
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 25 58  1  0  0  0  0
 26 29  1  0  0  0  0
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 31 35  1  0  0  0  0
 31 62  1  0  0  0  0
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 32 63  1  0  0  0  0
 33 37  2  0  0  0  0
 33 64  1  0  0  0  0
 34 35  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69688823

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
835

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgIQAAAADg7BniYz9vdIFACgAyZiZACCiCkhJ6AJmCA+7piNLqLF+9uENCpuwBvK6Cew0NMPoEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N'-(3-chlorophenyl)-4-phenyl-piperidine-1-carboxamidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino]methyl]-N'-(3-chlorophenyl)-4-phenyl-1-piperidinecarboximidamide

> <PUBCHEM_IUPAC_NAME>
4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-N'-(3-chlorophenyl)-4-phenylpiperidine-1-carboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N'-(3-chlorophenyl)-4-phenyl-piperidine-1-carboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N'-(3-chlorophenyl)-4-phenyl-piperidine-1-carboxamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H34ClN7O2/c1-37(29-35-24-18-26(40-3)25(39-2)17-23(24)27(32)36-29)19-30(20-8-5-4-6-9-20)12-14-38(15-13-30)28(33)34-22-11-7-10-21(31)16-22/h4-11,16-18H,12-15,19H2,1-3H3,(H2,33,34)(H2,32,35,36)

> <PUBCHEM_IUPAC_INCHIKEY>
SUUDLURUHSWCRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
559.246251

> <PUBCHEM_MOLECULAR_FORMULA>
C30H34ClN7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
560.08966

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1(CCN(CC1)C(=NC2=CC(=CC=C2)Cl)N)C3=CC=CC=C3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1(CCN(CC1)C(=NC2=CC(=CC=C2)Cl)N)C3=CC=CC=C3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
559.246251

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  23  8
19  24  8
23  25  8
24  25  8
26  29  8
26  30  8
27  32  8
27  33  8
28  29  8
29  31  8
30  34  8
31  35  8
32  36  8
33  37  8
34  35  8
36  38  8
37  38  8
8  22  8
8  26  8
9  22  8
9  28  8

$$$$