70597048
  -OEChem-04192418262D

 60 62  0     1  0  0  0  0  0999 V2000
    6.2887   -3.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -1.7623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -3.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -1.2523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4747    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8577   -5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829   -0.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -0.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -0.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    1.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160    1.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -1.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -2.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -1.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    4.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -4.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   -4.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4785   -4.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   -4.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2377   -5.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505   -6.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776   -5.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 45  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
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 17 20  2  0  0  0  0
 19 22  2  0  0  0  0
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 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
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 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70597048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQAAAADSzBngY39vfIFACoAyZjdACCiCkxIqAB2KA+7JiNLqLE+NuENCpu1hvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]ethyl]-3-propyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-[1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidinyl]ethyl]-3-propylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-3-propylurea

> <PUBCHEM_IUPAC_NAME>
1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-3-propylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]-3-propyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]ethyl]-3-propyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31N5O3/c1-5-8-22-21(27)25-14(2)15-6-9-26(10-7-15)20-16-11-18(28-3)19(29-4)12-17(16)23-13-24-20/h11-15H,5-10H2,1-4H3,(H2,22,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RVNYFKFXODFWRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
401.24268987

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)NC(C)C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)NC(C)C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.24268987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  15  3
16  17  8
17  19  8
17  20  8
19  22  8
20  23  8
22  25  8
23  25  8
6  16  8
6  21  8
8  19  8
8  21  8

$$$$