68357530
  -OEChem-05102414302D

 72 75  0     1  0  0  0  0  0999 V2000
    6.2279    2.1823    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208   -0.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    3.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4035    4.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -3.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035    1.4173    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6770   -2.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   -4.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    0.5513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5208    1.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5969    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    2.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2904    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    3.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    4.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4035    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    4.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -3.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4035    4.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618   -3.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -4.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    0.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    2.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    2.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861    0.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    2.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    2.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    0.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    1.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    2.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    2.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665    1.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -1.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    4.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    1.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    4.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0235    3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -2.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4035    4.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0235    4.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4035    5.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -2.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9055   -5.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
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  4 61  1  0  0  0  0
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  9 60  1  0  0  0  0
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 15 20  1  1  0  0  0
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 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
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 20 51  1  0  0  0  0
 21 25  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 26  2  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 27  2  0  0  0  0
 24 57  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
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 29 63  1  0  0  0  0
 30 33  2  0  0  0  0
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 31 33  1  0  0  0  0
 31 65  1  0  0  0  0
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 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 66  1  0  0  0  0
 36 39  2  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
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 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68357530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
792

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAgAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAAAB0AAAHgAwCAAADDzjmgY+xpPIFgCoAjV3VACCiCA1IiAI2CE/bNgONnbEtZuHeWjm9hHY6Yec2CKOIAAAQAAIEABAAACAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-iodo-2-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-iodo-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,3<I>S</I>)-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-iodo-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-iodo-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3S)-3-iodanyl-2-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-iodo-6-keto-2-[[methyl(p-anisyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33IN4O5/c1-19(18-35)34-16-24(30)26(17-33(2)15-20-7-9-22(38-3)10-8-20)39-27-23(29(34)37)5-4-6-25(27)32-28(36)21-11-13-31-14-12-21/h4-14,19,24,26,35H,15-18H2,1-3H3,(H,32,36)/t19-,24-,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BCCDVYROGMCDOF-VFHOHQAYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
644.14957

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33IN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
644.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)N1CC(C(OC2=C(C1=O)C=CC=C2NC(=O)C3=CC=NC=C3)CN(C)CC4=CC=C(C=C4)OC)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CO)N1C[C@@H]([C@H](OC2=C(C1=O)C=CC=C2NC(=O)C3=CC=NC=C3)CN(C)CC4=CC=C(C=C4)OC)I

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
644.14957

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  1  6
10  38  8
10  39  8
11  14  5
15  20  5
17  18  8
17  22  8
18  24  8
22  26  8
24  27  8
25  28  8
25  29  8
26  27  8
28  30  8
29  31  8
30  33  8
31  33  8
34  35  8
34  36  8
35  38  8
36  39  8

$$$$