70687611
  -OEChem-05052407192D

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    2.8660    2.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039   -2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6358   -2.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872   -0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2067    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331   -5.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938   -3.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7032   -3.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0150   -3.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055   -3.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -4.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2541   -5.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763   -1.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    0.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0169   -5.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8664   -5.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    4.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    1.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -0.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791    1.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481   -1.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277   -0.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    4.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 28  1  0  0  0  0
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  2 29  1  0  0  0  0
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  4 24  1  0  0  0  0
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  5 38  1  0  0  0  0
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  8 14  1  0  0  0  0
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  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 11 34  1  0  0  0  0
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 29 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70687611

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBngY39vbIFACoAyZjdACCiCkxIqAJ2KA+7JiNLuLE+duENCpu1hvK6Cew0BMOIECBAgACQABAgQIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-3-[4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea

> <PUBCHEM_IUPAC_NAME>
1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O3/c1-4-5-10-22-21(27)26-15-8-6-14(7-9-15)25-20-16-11-18(28-2)19(29-3)12-17(16)23-13-24-20/h6-9,11-13H,4-5,10H2,1-3H3,(H2,22,26,27)(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZXRPRSOBABQJOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
395.19573968

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)NC1=CC=C(C=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)NC1=CC=C(C=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC

> <PUBCHEM_CACTVS_TPSA>
97.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.19573968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
12  16  8
14  20  8
15  22  8
15  23  8
16  19  8
18  25  8
18  26  8
19  21  8
20  21  8
22  25  8
23  26  8
7  13  8
7  27  8
8  14  8
8  27  8

$$$$