44202702
  -OEChem-04252400172D

 75 78  0     1  0  0  0  0  0999 V2000
    4.1488    4.4699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    6.1647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    2.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0838    0.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2594    3.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    3.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -5.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    2.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    3.7628    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.9176   -1.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   -3.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528    3.6972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5289    3.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3767    3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7594    2.3907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4528    4.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2594    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2594    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832   -0.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    5.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    6.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699   -3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -3.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132   -5.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2312   -6.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683    4.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    3.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9914    3.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5694    0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4366    2.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    2.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228    1.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694    3.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    4.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8456   -6.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
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 10 16  1  0  0  0  0
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 17 46  1  0  0  0  0
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 23 53  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44202702

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
988

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAWAAAB0AAAHgQQSAAADTzl2Aazx4PABgqMAiVSUHDDCZAlKhBIiBkObMiONjbktZuHeWju9hP46ae8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl(2-thienylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>S</I>,3<I>R</I>)-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methoxyphenyl)-3-[(2S,3R)-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl(2-thienylsulfonyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H34N4O7S2/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-28(35)29-20-7-10-22(38-4)11-8-20)9-12-24(23)39-25(18)16-31(3)41(36,37)26-6-5-13-40-26/h5-14,18-19,25,33H,15-17H2,1-4H3,(H2,29,30,35)/t18-,19+,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MEYAITLLUVMHFV-HHJKRLRDSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
602.18689178

> <PUBCHEM_MOLECULAR_FORMULA>
C28H34N4O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
602.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)OC1CN(C)S(=O)(=O)C4=CC=CS4)C(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
602.18689178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
14  19  6
15  17  6
18  24  6
2  29  8
2  33  8
21  22  8
21  27  8
22  26  8
26  28  8
27  30  8
28  30  8
29  31  8
31  32  8
32  33  8
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8

$$$$