57335263
  -OEChem-04172423062D

 74 77  0     1  0  0  0  0  0999 V2000
   12.4035    2.4348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.0327   -2.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 50  1  0  0  0  0
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 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
57335263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
982

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAWAAABUAAAHgYQSAAADT7h2CYzx4PABgKIAiVSUHDCCBAlJwAIiBkNbsiONjbFt5uHeWju9hPY6aecyCCOAAIAQAAIEAAABACAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-(2-hydroxy-1-methyl-ethyl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]-3-phenylurea

> <PUBCHEM_IUPAC_NAME>
1-[2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-(1-oxidanylpropan-2-yl)-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-(2-hydroxy-1-methyl-ethyl)-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10-7-11-25(32-29(37)31-22-8-5-4-6-9-22)27(24)40-26(19)17-33(3)41(38,39)23-14-12-21(30)13-15-23/h4-15,19-20,26,35H,16-18H2,1-3H3,(H2,31,32,37)

> <PUBCHEM_IUPAC_INCHIKEY>
PDVAGQQXNQUIFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
600.1809337

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33ClN4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
601.1

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)OC1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C(C)CO

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
600.1809337

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
13  18  3
14  16  3
17  23  3
20  21  8
20  25  8
21  26  8
25  28  8
26  29  8
27  30  8
27  31  8
28  29  8
30  33  8
31  34  8
33  35  8
34  35  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
40  41  8

$$$$