70041358
  -OEChem-05072409282D

 42 44  0     0  0  0  0  0  0999 V2000
   10.7282    3.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 42  1  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70041358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQCAAADA7BnyYz/vbIFgCoAybybACCiCkhJ6AJmKC+7piPLqLF+/uENCpuwBva6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16ClN3O4/c1-25-14-7-12-13(8-15(14)26-2)21-17(10-3-5-11(19)6-4-10)22-18(12)20-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FPXSMGRJPBPCDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
373.0829337

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
373.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NCC(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NCC(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
93.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.0829337

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  13  8
12  14  8
13  16  8
14  16  8
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
6  10  8
6  15  8
8  11  8
8  15  8
9  10  8
9  11  8
9  12  8

$$$$