44505831
  -OEChem-05132423482D

 73 76  0     1  0  0  0  0  0999 V2000
    8.0544    0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3381   -4.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4495    0.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1225    0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7524    0.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894    0.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    2.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0843    1.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8863    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2588    1.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1529    5.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44505831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAADB1AAAHgAYCAAADTzhngY/wNPIBgCqAzV3VASCBAQhkgAY2AE4fIiKdDLAsZmXYAhqlgLY6CcUgIAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[(8S,9R)-6-[(1R)-2-hydroxy-1-methyl-ethyl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(1-naphthyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[(8<I>S</I>,9<I>R</I>)-6-[(2<I>R</I>)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

> <PUBCHEM_IUPAC_NAME>
1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-1-[[(8S,9R)-8-methyl-5-oxidanylidene-6-[(2R)-1-oxidanylpropan-2-yl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-naphthalen-1-yl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[(8S,9R)-6-[(1R)-2-hydroxy-1-methyl-ethyl]-5-keto-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(1-naphthyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H36N6O4/c1-19-15-32(20(2)17-34)26(35)12-7-13-33-22(14-28-30-33)18-37-25(19)16-31(3)27(36)29-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,34H,7,12-13,15-18H2,1-3H3,(H,29,36)/t19-,20+,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BDQCUWSGKZTQJJ-DFIYOIEZSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
508.27980365

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
508.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)CCCN2C(=CN=N2)COC1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)C(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.27980365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
10  27  8
11  16  6
12  14  6
15  22  5
24  27  8
28  29  8
28  30  8
29  31  8
29  32  8
30  33  8
31  34  8
31  35  8
32  36  8
33  34  8
35  37  8
36  37  8
7  24  8
7  8  8
8  10  8

$$$$