59130222
  -OEChem-05122403462D

 53 56  0     1  0  0  0  0  0999 V2000
    5.8738   -4.1399    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    3.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    3.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    0.6791    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3179    2.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   -1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -0.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    0.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008   -1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425   -1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4554    0.0153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687    0.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -0.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6690    1.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940    1.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    1.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    2.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    3.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    1.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    2.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    1.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    4.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    4.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020   -1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -3.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    0.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -2.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    2.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    4.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    4.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    3.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 45  1  0  0  0  0
  7 19  2  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 26  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59130222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADA7hniY39vfIFACgAyZjZACCiCkxJ6AJ2KA+7piPbuLF+9uXPCru0Bva6Cew0BMOJEABAgICQABIgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.0<SUP>3,8</SUP>.0<SUP>20,24</SUP>]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene

> <PUBCHEM_IUPAC_NAME>
5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-18-methoxy-10-methyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24ClN5O2/c1-27-7-5-23-6-8-29-20-10-16-18(11-19(20)28-2)24-13-25-21(16)26-17-9-15(22)4-3-14(17)12-27/h3-4,9-11,13,23H,5-8,12H2,1-2H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CRASGGBHGIWJRC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
413.1618527

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCNCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C1)C=CC(=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCNCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C1)C=CC(=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.1618527

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
13  20  8
17  24  8
18  19  8
18  22  8
18  23  8
20  26  8
21  23  8
21  25  8
22  27  8
24  26  8
25  27  8
7  19  8
7  28  8
8  22  8
8  28  8

$$$$