70147304
  -OEChem-05102423572D

 62 65  0     1  0  0  0  0  0999 V2000
    8.5400   -2.3536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -0.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233    1.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3294   -0.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118   -1.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2604   -3.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1437   -1.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    4.1710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0948    5.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    5.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233   -0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3294    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3887   -3.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2720   -2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3771   -4.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5285   -3.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054   -5.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2373   -5.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6452   -4.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    3.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    5.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    5.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    3.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957    3.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    3.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    4.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    5.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    2.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419    2.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    2.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    1.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113   -1.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -2.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -1.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -3.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982   -5.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -5.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -5.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535   -4.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   -3.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047   -5.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6770   -2.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1509   -1.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  2  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 27  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 54  1  0  0  0  0
  9 27  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  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 41  1  0  0  0  0
 14 42  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 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70147304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgIQAAAADQ7hniY39vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLqLF+9vGPCru0BvK6Cew0BMOIEABIgACQBBAgAJEAASAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chloro-6-methyl-phenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chloro-6-methylphenyl)-2-[6-methoxy-7-[3-(3-pyrrolidinyl)propoxy]-4-quinazolinyl]guanidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-chloro-6-methylphenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine

> <PUBCHEM_IUPAC_NAME>
1-(2-chloro-6-methylphenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chloranyl-6-methyl-phenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloro-6-methyl-phenyl)-2-[6-methoxy-7-(3-pyrrolidin-3-ylpropoxy)quinazolin-4-yl]guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29ClN6O2/c1-15-5-3-7-18(25)22(15)30-24(26)31-23-17-11-20(32-2)21(12-19(17)28-14-29-23)33-10-4-6-16-8-9-27-13-16/h3,5,7,11-12,14,16,27H,4,6,8-10,13H2,1-2H3,(H3,26,28,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
OCJHRBLOOKGDJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
468.2040519

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29ClN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
469.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)Cl)NC(=NC2=NC=NC3=CC(=C(C=C32)OC)OCCCC4CCNC4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)Cl)NC(=NC2=NC=NC3=CC(=C(C=C32)OC)OCCCC4CCNC4)N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.2040519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  13  3
17  18  8
17  19  8
18  22  8
19  20  8
20  21  8
21  22  8
21  23  8
26  28  8
26  29  8
28  30  8
29  32  8
30  33  8
32  33  8
5  20  8
5  24  8
6  23  8
6  24  8

$$$$