66717960
  -OEChem-05132413522D

 55 58  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
    8.1318    1.6517    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  3  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
    5.2496   -1.1348    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
    7.0464   -0.2767    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
    5.1556    1.5740    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
    6.3788    3.0021    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
    5.7161    3.7510    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
    6.4581   -2.4689    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
    5.6781   -3.1592    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
    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
    6.2580    0.1011    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
    6.4916   -0.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    0.0001    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
    5.7631    1.7273    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
    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
    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
    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
    7.0469   -2.6633    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
    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 27  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  8 20  2  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
  9 30  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  2  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 29  2  0  0  0  0
 26 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66717960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADC7hniY39vfIFACoAydzdACCiCkxJ6AJ2KG+7piPbuLF+/uXPCru1hva6Cew0BMOJEABAgICQABIgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-18-methoxy-10,11-dimethyl-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-octaen-12-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-18-methoxy-10,11-dimethyl-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-octaen-12-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-18-methoxy-10,11-dimethyl-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-octaen-12-one

> <PUBCHEM_IUPAC_NAME>
5-chloro-18-methoxy-10,11-dimethyl-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-octaen-12-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-18-methoxy-10,11-dimethyl-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-octaen-12-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-18-methoxy-10,11-dimethyl-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-octaen-12-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24ClN5O3/c1-13-22(29)24-6-7-31-20-9-16-18(10-19(20)30-3)25-12-26-21(16)27-17-8-15(23)5-4-14(17)11-28(13)2/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,24,29)(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IMRCUSPPQWSRBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
441.1567673

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)NCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(CN1C)C=CC(=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)NCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(CN1C)C=CC(=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.1567673

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  14  3
12  15  8
12  17  8
15  21  8
17  24  8
19  20  8
19  25  8
19  26  8
21  27  8
23  26  8
23  28  8
24  27  8
25  29  8
28  29  8
8  20  8
8  30  8
9  25  8
9  30  8

$$$$