68357515
  -OEChem-04262405582D

 72 74  0     1  0  0  0  0  0999 V2000
    5.5208    0.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    3.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    1.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -2.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.2742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035    2.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -1.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   -3.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    2.2742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9035    1.3503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5969    2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    2.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279    2.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6730    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    3.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9035    4.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8892   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -4.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8236    3.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    4.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4404    3.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    3.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -2.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -0.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5235    3.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5235    4.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    4.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2835    2.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    1.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5235    2.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -1.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9055   -4.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
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 14 20  1  0  0  0  0
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 15 46  1  0  0  0  0
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 17 18  2  0  0  0  0
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 18 22  1  0  0  0  0
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 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
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 25 57  1  0  0  0  0
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 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
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 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
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 32 33  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68357515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAWAAABwAAAHgAQAAAADXzhmgY+zpPIFACoAjV3XACCiCA1IiAI2CE9bNgOJnbEtZuPOWjm9hHY6YecyCCOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[[(2R,3R)-5-isopropyl-3-methyl-6-oxo-10-(pyridine-4-carbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-N-[[(2R,3R)-3-methyl-6-oxo-10-[[oxo(pyridin-4-yl)methyl]amino]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-methyl-<I>N</I>-[[(2<I>R</I>,3<I>R</I>)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridine-4-carbonylamino)-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-2-yl]methyl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-methyl-N-[[(2R,3R)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridine-4-carbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-methyl-N-[[(2R,3R)-3-methyl-6-oxidanylidene-5-propan-2-yl-10-(pyridin-4-ylcarbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(2R,3R)-10-isonicotinamido-5-isopropyl-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H36N4O5/c1-17(2)31-15-18(3)22(16-30(7)26(34)36-27(4,5)6)35-23-20(25(31)33)9-8-10-21(23)29-24(32)19-11-13-28-14-12-19/h8-14,17-18,22H,15-16H2,1-7H3,(H,29,32)/t18-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LDHWEOLOVLYLEC-GCJKJVERSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
496.26857026

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
496.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)C(=O)OC(C)(C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)OC(C)(C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.26857026

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  15  5
11  13  6
17  18  8
17  21  8
18  22  8
21  25  8
22  26  8
25  26  8
32  33  8
32  34  8
33  35  8
34  36  8
9  35  8
9  36  8

$$$$