1405
  -OEChem-10101305022D

 58 60  0     1  0  0  0  0  0999 V2000
   12.1196    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5875    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273   -1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5759    3.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8439    3.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.6727    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.9914   -0.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8555    0.3473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5312   -1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8516    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -3.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7234   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7118    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068   -3.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958   -0.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988   -0.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8579   -0.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    1.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2414    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -0.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0599   -2.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4611   -3.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -0.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -3.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3259    1.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4015   -2.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -3.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3890    0.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1256    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5735    3.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449   -3.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 30  1  0  0  0  0
  2 54  1  0  0  0  0
  3 30  2  0  0  0  0
  4 31  2  0  0  0  0
  5 33  1  0  0  0  0
  5 57  1  0  0  0  0
  6 33  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  1  0  0  0  0
  9 32  1  0  0  0  0
  9 53  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  2  0  0  0  0
 11 32  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 38  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 34  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 27  1  0  0  0  0
 22 27  2  0  0  0  0
 22 45  1  0  0  0  0
 23 33  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 34 35  3  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
903

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADCjBmAQxyIPAAgDoGiXSfACCAAElAgAJiIGIZMiKIDrA3bGEYYhklgLYyee8r0CeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-oxomethyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-[(2-azanyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-[(2-amino-4-keto-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)

> <PUBCHEM_IUPAC_INCHIKEY>
LTKHPMDRMUCUEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
477.164833

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
477.46932

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.164833

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  31  8
10  32  8
13  17  8
13  22  8
14  16  3
15  24  8
15  25  8
17  18  8
18  21  8
18  31  8
20  28  8
20  29  8
21  27  8
22  27  8
24  28  8
25  29  8
9  21  8
9  32  8

$$$$