70509601
  -OEChem-04252404032D

 54 54  0     0  0  0  0  0  0999 V2000
    5.7007    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    8.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   10.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    5.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    6.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    4.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    2.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    7.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    7.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    4.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    3.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    5.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    7.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    4.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    7.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    7.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    7.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    5.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    5.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    6.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    6.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    7.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    2.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    2.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544    6.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013    6.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    7.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    7.4727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    6.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    3.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   10.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   10.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  2  0  0  0  0
 10 19  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 25  2  3  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70509601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQCAAADAzBngYz9vdIFACoAydydACCiCkhIqAJmCA+7NiNbqLE+duUNCpuxhvK6aew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]but-2-en-1-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-buten-1-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]but-2-en-1-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]but-2-en-1-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]but-2-en-1-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]but-2-en-1-one;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N5O3.ClH.H2O/c1-4-5-16(24)22-6-8-23(9-7-22)18-20-13-11-15(26-3)14(25-2)10-12(13)17(19)21-18;;/h4-5,10-11H,6-9H2,1-3H3,(H2,19,20,21);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
PMGQWRHVSVPJIU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
411.1673320

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26ClN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
411.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O.Cl

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.1673320

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  21  8
18  19  8
18  22  8
20  25  1
21  23  8
22  24  8
23  24  8
8  15  8
8  17  8
9  15  8
9  19  8

$$$$