70862039
  -OEChem-04272401002D

 49 53  0     1  0  0  0  0  0999 V2000
    7.3142    2.4143    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    4.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -4.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    3.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0152   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    4.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    1.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    4.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    4.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -2.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257   -3.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7291    2.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4148    1.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    1.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9340    2.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    3.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  2  0  0  0  0
  6 27  1  0  0  0  0
  6 49  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 33  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70862039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAgAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAgCAAADAzjngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZeWcAhm5hHK+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19R)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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>)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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)-19-ethoxy-10-ethyl-19-iodanyl-7-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)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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/C22H19IN2O5/c1-3-12-13-7-11(26)5-6-17(13)24-19-14(12)9-25-18(19)8-16-15(20(25)27)10-29-21(28)22(16,23)30-4-2/h5-8,26H,3-4,9-10H2,1-2H3/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPCKWFSPIQGCJI-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
518.03387

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19IN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
518.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(OCC)I)C2=NC5=C1C=C(C=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@]4(OCC)I)C2=NC5=C1C=C(C=C5)O

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.03387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
18  1  6
11  16  8
13  15  8
13  16  8
14  19  8
15  17  8
19  22  8
19  24  8
22  26  8
24  27  8
26  28  8
27  28  8
7  11  8
7  17  8
8  12  8
8  22  8
9  12  8
9  14  8

$$$$