57345713
  -OEChem-04252423002D

 70 73  0     1  0  0  0  0  0999 V2000
   11.4035    3.5824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    0.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035    1.8503    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6770   -1.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   -3.8305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    1.9082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9035    0.9843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5969    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    3.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4035    3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618   -2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    0.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    2.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    2.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861    0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    3.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    3.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    2.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    1.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    1.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    3.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    4.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    3.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    2.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    3.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    3.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665    2.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -2.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -1.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -1.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    2.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    3.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    4.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    4.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -1.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -4.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -2.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9055   -5.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 29  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  7 62  1  0  0  0  0
  8 36  2  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  6  0  0  0
  9 38  1  0  0  0  0
 10 12  1  1  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 59  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 30  1  0  0  0  0
 27 63  1  0  0  0  0
 28 31  2  0  0  0  0
 28 64  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 67  1  0  0  0  0
 35 37  2  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57345713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
761

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAAAB0AAAHgIQAAAADT7hmiY+xpPIFACoAjV3VACCiCA1JyAI2CE9btgOJnbFt5uHOWjm9hHY6YecyCCOAAAAYAAIEAAAAADAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]-5-isopropyl-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2S,3S)-2-[[(3-chlorobenzyl)-methyl-amino]methyl]-5-isopropyl-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33ClN4O3/c1-19(2)34-16-20(3)26(18-33(4)17-21-7-5-8-23(30)15-21)37-27-24(29(34)36)9-6-10-25(27)32-28(35)22-11-13-31-14-12-22/h5-15,19-20,26H,16-18H2,1-4H3,(H,32,35)/t20-,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HXTRWLXFOSKYHT-RXFWQSSRSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
520.2241186

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
521.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)CC4=CC(=CC=C4)Cl)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)CC4=CC(=CC=C4)Cl)C(C)C

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.2241186

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  12  5
16  17  8
16  22  8
17  23  8
22  25  8
23  26  8
24  27  8
24  28  8
25  26  8
27  30  8
28  31  8
30  32  8
31  32  8
33  34  8
33  35  8
34  36  8
35  37  8
8  36  8
8  37  8
9  13  6

$$$$