70580110
  -OEChem-05122423032D

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    6.9997    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    5.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997    9.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    5.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    7.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    2.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    6.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    7.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    5.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    6.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    7.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    6.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    6.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0702    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1762    5.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2702    4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4625    7.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    4.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9372    6.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    7.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    7.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9328    4.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    7.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    7.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    7.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659    6.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    6.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1290    7.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3319    7.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1979    6.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950    6.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    6.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    2.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    2.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9997    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70580110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQCAAADQzBngYz9vfIFACoAydydACCiCkhIqABmKE+7JiNLrLE+NuENCpu1hvK6Ce40RMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]-N-butyl-acetamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-piperidinyl]-N-butylacetamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-<I>N</I>-butylacetamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-N-butylacetamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperidin-4-yl]-N-butyl-ethanamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]-N-butyl-acetamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31N5O3.ClH.H2O/c1-4-5-8-23-19(27)11-14-6-9-26(10-7-14)21-24-16-13-18(29-3)17(28-2)12-15(16)20(22)25-21;;/h12-14H,4-11H2,1-3H3,(H,23,27)(H2,22,24,25);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
YQJWRWBNVKQXAL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
455.2299323

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34ClN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
456.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)CC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)CC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O.Cl

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.2299323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  22  8
20  25  8
21  22  8
22  26  8
25  27  8
26  28  8
27  28  8
8  17  8
8  20  8
9  17  8
9  21  8

$$$$