70154414
  -OEChem-05042406162D

 54 58  0     1  0  0  0  0  0999 V2000
    4.5094    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    3.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    5.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    3.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    9.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    4.7788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    7.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807    7.8779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166    6.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    5.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166    7.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    6.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    5.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166    7.3745    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6166    6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    7.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    5.1047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9505    7.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    4.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727    8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    3.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    6.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    8.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    9.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    6.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404    4.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578    4.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059    5.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    5.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130    7.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256    5.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2274    6.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    6.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    2.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    2.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    6.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    6.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    9.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0188    7.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4783    8.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891    9.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    6.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    6.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    7.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   10.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
 21  3  1  1  0  0  0
  3 49  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
  5 53  1  0  0  0  0
  6 30  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  2  0  0  0  0
  8 22  1  0  0  0  0
  9 17  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 30  1  0  0  0  0
 22 29  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 40  1  0  0  0  0
 26 31  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 32  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 31 48  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70154414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
915

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAA8YIECAAAAAFjx8AAAHgAQCAAADGzhngYyzvNIFgCoAyXyXAKCgCAhIiAImKF+bNgJZvbC8JOWcAhm9hHL+QewwPAOgEABQAAaAAAQgAaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10S)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(10S)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(10<I>S</I>)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.0<SUP>2,14</SUP>.0<SUP>4,13</SUP>.0<SUP>6,11</SUP>.0<SUP>20,24</SUP>]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(10S)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10S)-21-azanyl-10-ethyl-10,19-bis(oxidanyl)-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10S)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-quinone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O5.ClH/c1-2-23(30)13-7-16-20-11(8-26(16)21(28)12(13)9-31-22(23)29)10-3-4-14(24)19-17(27)6-5-15(25-20)18(10)19;/h5-7,14,27,30H,2-4,8-9,24H2,1H3;1H/t14?,23-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
PDSKEQAVKSGRPL-YTFJQQKESA-N

> <PUBCHEM_EXACT_MASS>
455.1247985

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
455.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5CCC(C6=C(C=CC(=C56)N=C4C3=C2)O)N)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5CCC(C6=C(C=CC(=C56)N=C4C3=C2)O)N)O.Cl

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1247985

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  15  8
13  19  8
13  22  8
16  24  8
19  26  8
20  23  8
20  24  8
22  29  8
23  25  8
26  31  8
29  31  8
21  3  5
7  16  8
7  25  8
8  15  8
8  22  8
17  9  3

$$$$