176408
  -OEChem-10121500172D

 41 45  0     0  0  0  0  0  0999 V2000
    9.3937   -3.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -0.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012    0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104   -2.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3043   -1.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    3.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992   -3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924   -3.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    4.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356   -4.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6016   -4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    1.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    2.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    1.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -1.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    3.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    2.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702    0.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    4.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    4.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -4.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    5.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708   -5.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680   -4.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAYAAAADAThmwY9tN5IFECqArp35ASSjCsnoKAd2CGuTNiOLrLE/XuHvSj8yBPYqaeYkYIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UTLPKQYUXOEJIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
345.133808

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
345.358

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.133808

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  20  8
1  26  8
10  11  8
11  13  8
11  14  8
16  18  8
16  19  8
18  21  8
19  22  8
2  10  8
2  4  8
20  23  8
21  24  8
22  24  8
23  25  8
25  26  8
3  13  8
3  15  8
3  7  8
4  14  8
5  10  8
5  15  8
6  13  8
6  17  8
7  17  8

$$$$