71002146
  -OEChem-05042402232D

 49 53  0     1  0  0  0  0  0999 V2000
    8.1632    2.4143    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    4.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -4.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492    4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088   -0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -3.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6733    3.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8941   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    4.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -2.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6813    4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -4.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.7918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    4.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    4.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -2.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -2.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    1.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -3.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9770    2.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -3.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -3.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -4.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -4.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -4.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -4.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
 20  3  1  1  0  0  0
  3 42  1  0  0  0  0
  4 17  2  0  0  0  0
  5 26  1  0  0  0  0
  5 49  1  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 28  2  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71002146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAgAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAgCAAADAzjngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8JOWcAhm5BHL+QewwPAOgEABQAAaAAAAgAKAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19R)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-12-methylene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(19R)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-12-methylene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>R</I>)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-12-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME>
(19R)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-12-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(19R)-8-[(dimethylamino)methyl]-19-iodanyl-12-methylidene-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(19R)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-12-methylene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18IN3O5/c1-10-11-6-12-13(8-25(2)3)18(27)5-4-16(12)24-19(11)17-7-15-14(20(28)26(10)17)9-31-21(29)22(15,23)30/h4-7,27,30H,1,8-9H2,2-3H3/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTGVNJAMIUYJQX-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
531.02912

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18IN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
531.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1=C(C=CC2=C1C=C3C(=C)N4C(=CC5=C(C4=O)COC(=O)C5(O)I)C3=N2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1=C(C=CC2=C1C=C3C(=C)N4C(=CC5=C(C4=O)COC(=O)[C@]5(O)I)C3=N2)O

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.02912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  11  8
10  16  8
11  12  8
12  14  8
12  19  8
13  15  8
13  16  8
15  17  8
18  19  8
18  21  8
18  23  8
21  27  8
23  26  8
26  29  8
27  29  8
20  3  5
7  10  8
7  14  8
7  17  8
8  11  8
8  21  8

$$$$