69890869
  -OEChem-04192401222D

 44 47  0     1  0  0  0  0  0999 V2000
    4.6497   -2.1469    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8877    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.7561    2.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489   -0.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979    0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979    2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  2  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69890869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAgAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAACx/AAAHgAwAAAADAzDngY/9vdIFACgAzZnZACCiCkxIqAJ2CA+7JiNLuLE+duENCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(7,8-dihydro-5<I>H</I>-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodanyl-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-5-iodo-6,7-dimethoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18IN5O2/c1-25-13-8-12-14(15(19)16(13)26-2)17(20)23-18(22-12)24-7-5-11-10(9-24)4-3-6-21-11/h3-4,6,8H,5,7,9H2,1-2H3,(H2,20,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QGZMEPWNLSBSCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
463.05052

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18IN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=C1)N=C(N=C2N)N3CCC4=C(C3)C=CC=N4)I)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=C1)N=C(N=C2N)N3CCC4=C(C3)C=CC=N4)I)OC

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.05052

> <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>
12  13  8
12  15  8
15  19  8
16  17  8
16  21  8
17  18  8
17  22  8
19  20  8
21  23  8
22  24  8
23  24  8
5  13  8
5  20  8
6  14  8
6  16  8
7  14  8
7  18  8

$$$$