213043
  -OEChem-05102419122D

 48 51  0     1  0  0  0  0  0999 V2000
    7.7610   -2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278   -2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5312   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.5808    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6671   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911   -2.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5513   -3.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012   -3.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1129   -2.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -1.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -2.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6 22  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 38  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
213043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAGAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQAAAADRThmgY/tpZIFACgAjJnZACCiCkxIKAJ2CAuzJiNL6LE+VqGPCqtwBdK6CeQ4PwOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2-cyclopropyl-7,8-dimethoxy-2H-1-benzopyran-5-yl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2-cyclopropyl-7,8-dimethoxy-2<I>H</I>-chromen-5-yl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HWJPWWYTGBZDEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
354.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.16919058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  17  8
15  16  8
16  19  8
17  20  8
19  20  8
21  22  8
21  24  8
4  22  8
4  26  8
5  24  8
5  26  8
11  8  3

$$$$