651335
  -OEChem-05082403032D

 61 66  0     1  0  0  0  0  0999 V2000
    8.8015   -2.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    3.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840    1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840    2.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    0.0771    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1285   -2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -2.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232   -2.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    3.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -2.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241   -2.3578    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3173   -1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234   -3.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6385   -3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   -3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    3.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -1.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    0.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -1.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -2.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -1.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -0.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    0.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273    1.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9823   -1.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655   -1.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -1.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165   -3.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341   -3.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306   -4.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1415   -4.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214   -3.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8050   -2.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    3.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    3.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8285    1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8285    2.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 26  2  0  0  0  0
  3 31  1  0  0  0  0
  3 33  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 57  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  2  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
651335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAeJEiAAwQAAAAAAAAEiBwAAAHgAYAAAADDzhmwcx3ofIBACqAidydACCCAMhooAVyAEe7MifZirE+Zu3MCpm1Bve6Yew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[[cyclopentyl-[[1-(tetrahydrofuran-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[cyclopentyl-[[1-(tetrahydrofurfuryl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N6O4/c30-23-16(8-15-9-20-21(33-14-32-20)10-19(15)24-23)11-28(17-4-1-2-5-17)13-22-25-26-27-29(22)12-18-6-3-7-31-18/h8-10,17-18H,1-7,11-14H2,(H,24,30)

> <PUBCHEM_IUPAC_INCHIKEY>
CKLPIFFSSMTERV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
452.21720340

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCO4)CC5=NN=NN5CC6CCCO6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCO4)CC5=NN=NN5CC6CCCO6

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.21720340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
18  20  3
21  25  8
21  26  8
25  27  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
6  19  8
6  8  8
7  10  8
7  19  8
8  10  8
9  26  8
9  28  8

$$$$