648222
  -OEChem-05082412232D

 56 60  0     1  0  0  0  0  0999 V2000
    7.5102   -2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1656    0.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1656    2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    2.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831   -0.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271   -0.3207    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5111    0.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    2.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950   -0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2194    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2194    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7492    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2048   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -1.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -1.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089    1.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    0.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -2.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -3.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -2.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -2.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -2.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060   -0.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048   -0.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    0.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    3.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    0.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    3.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -2.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2101    1.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2101    2.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423   -3.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712   -3.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 32  1  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 49  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 24 29  2  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  2  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
648222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
728

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJEgAAwQAAAAAAAAEiB8AAAHgAYAAAADIzhmwcz3ofIBECqAq9y9ACCCAMlIoAdiAGe7MifZjrE/bu3OSrm1Bve6Ye40RMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[[(1-tert-butyltetrazol-5-yl)methyl-(2-furylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[(1-tert-butyl-5-tetrazolyl)methyl-(2-furanylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[[(1-<I>tert</I>-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-5<I>H</I>-[1,3]dioxolo[4,5-g]quinolin-6-one

> <PUBCHEM_IUPAC_NAME>
7-[[(1-tert-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[[(1-tert-butyl-1,2,3,4-tetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[(1-tert-butyltetrazol-5-yl)methyl-(2-furfuryl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N6O4/c1-22(2,3)28-20(24-25-26-28)12-27(11-16-5-4-6-30-16)10-15-7-14-8-18-19(32-13-31-18)9-17(14)23-21(15)29/h4-9H,10-13H2,1-3H3,(H,23,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PNECGUUYYFRKDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
436.18590327

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1C(=NN=N1)CN(CC2=CC=CO2)CC3=CC4=CC5=C(C=C4NC3=O)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1C(=NN=N1)CN(CC2=CC=CO2)CC3=CC4=CC5=C(C=C4NC3=O)OCO5

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.18590327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1  24  8
1  32  8
19  21  8
19  23  8
20  21  8
20  22  8
20  25  8
22  26  8
24  29  8
25  27  8
26  28  8
27  28  8
29  31  8
31  32  8
5  13  8
5  7  8
7  10  8
8  10  8
8  13  8
9  22  8
9  23  8

$$$$