70888564
  -OEChem-05112420392D

 55 59  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
    7.8042    1.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3139    2.3681    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
    9.8040    1.5194    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
    3.4138   -0.7346    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
    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
    2.4181   -0.8268    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
    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
   10.8040    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2939    0.6361    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
    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
    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
    2.9432   -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
    9.8991    2.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135    3.0030    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
    9.4878    0.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    0.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5977    0.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344    0.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 32  1  0  0  0  0
  4 20  2  0  0  0  0
  5 26  2  0  0  0  0
  6 30  1  0  0  0  0
  6 51  1  0  0  0  0
  7 32  2  0  0  0  0
  8 34  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 38  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 34 35  1  0  0  0  0
 35 53  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70888564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAgAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAwCAAADAzjngYyzvPIFgCoAyXyXAKCgCAhIiAImKH+bNgLZvbC8beXcAhm9hHa+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(19R)-10-ethyl-7-hydroxy-19-iodo-14,18-dioxo-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)-heptaen-19-yl] 2-acetamidoacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamidoacetic acid [(19R)-10-ethyl-7-hydroxy-19-iodo-14,18-dioxo-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)-heptaen-19-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(19<I>R</I>)-10-ethyl-7-hydroxy-19-iodo-14,18-dioxo-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)-heptaen-19-yl] 2-acetamidoacetate

> <PUBCHEM_IUPAC_NAME>
[(19R)-10-ethyl-7-hydroxy-19-iodo-14,18-dioxo-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)-heptaen-19-yl] 2-acetamidoacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(19R)-10-ethyl-19-iodanyl-7-oxidanyl-14,18-bis(oxidanylidene)-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)-heptaen-19-yl] 2-acetamidoethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamidoacetic acid [(19R)-10-ethyl-7-hydroxy-19-iodo-14,18-diketo-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)-heptaen-19-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20IN3O7/c1-3-13-14-6-12(30)4-5-18(14)27-21-15(13)9-28-19(21)7-17-16(22(28)32)10-34-23(33)24(17,25)35-20(31)8-26-11(2)29/h4-7,30H,3,8-10H2,1-2H3,(H,26,29)/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XCTCDUQTOCQIPP-DEOSSOPVSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
589.03460

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20IN3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
589.3

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

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

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
589.03460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
21  1  6
10  15  8
10  25  8
12  15  8
12  16  8
14  19  8
16  22  8
17  18  8
17  19  8
18  20  8
22  25  8
22  27  8
25  29  8
27  30  8
29  31  8
30  31  8
9  14  8
9  20  8

$$$$