44360885
 OpenBabel05082101102D

 85 88  0  0  1  0  0  0  0  0999 V2000
   14.9334    2.9739    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   14.6244    3.9249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0025   -0.9669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3643    3.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    2.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0366    4.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.3861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3153    2.9739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2583    1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6244    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4863    2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5263   -1.1139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7224   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5031   -1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -3.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463    2.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477    1.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010    1.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024    2.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704    0.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    0.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1396    2.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9723    2.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    1.9006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2354    3.8893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    0.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -1.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124   -1.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324   -0.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8848   -1.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -3.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -3.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2 20  1  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 58  1  0  0  0  0
  6 20  2  0  0  0  0
  7 23  2  0  0  0  0
  8 35  1  0  0  0  0
  9 31  2  0  0  0  0
 10 35  2  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 41  2  0  0  0  0
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 16  1  1  0  0  0  0
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 35 36  1  0  0  0  0
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 47 84  1  0  0  0  0
 48 85  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44360885

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1350

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgQQCAAADHzl3gayiZLIFgqsA6XyXELC8KBhCjgIiJV4KNkIZjqgsRyecAAm1gGoqYe6y2COgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,4'R,6R,9E,11R,13E,15Z)-4'-hydroxy-2,4',9-trimethyl-1',3',4,12-tetraoxo-spiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-11-yl] 3-(benzyloxycarbonylamino)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(phenylmethoxycarbonylamino)propanoic acid [(2S,4'R,6R,9E,11R,13E,15Z)-4'-hydroxy-2,4',9-trimethyl-1',3',4,12-tetraoxo-11-spiro[19-thia-3,20-diazabicyclo[15.2.1]eicosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,4&apos;<I>R</I>,6<I>R</I>,9<I>E</I>,11<I>R</I>,13<I>E</I>,15<I>Z</I>)-4&apos;-hydroxy-2,4&apos;,9-trimethyl-1&apos;,3&apos;,4,12-tetraoxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5&apos;-dithiolane]-11-yl] 3-(phenylmethoxycarbonylamino)propanoate

>  <PUBCHEM_IUPAC_NAME>
[(2S,4'R,6R,9E,11R,13E,15Z)-4'-hydroxy-2,4',9-trimethyl-1',3',4,12-tetraoxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-11-yl] 3-(phenylmethoxycarbonylamino)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2'S,4R,5R,9'E,11'R,13'E,15'Z)-2',4,9'-trimethyl-4-oxidanyl-1,3,4',12'-tetrakis(oxidanylidene)spiro[1,2-dithiolane-5,6'-19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene]-11'-yl] 3-(phenylmethoxycarbonylamino)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(benzyloxycarbonylamino)propionic acid [(2S,4'R,6R,9E,11R,13E,15Z)-4'-hydroxy-1',3',4,12-tetraketo-2,4',9-trimethyl-spiro[19-thia-3,20-diazabicyclo[15.2.1]eicosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-11-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H37N3O9S3/c1-21-13-15-33(32(3,42)30(40)47-48(33)43)18-27(38)35-22(2)29-36-24(20-46-29)11-7-8-12-25(37)26(17-21)45-28(39)14-16-34-31(41)44-19-23-9-5-4-6-10-23/h4-12,17,20,22,26,42H,13-16,18-19H2,1-3H3,(H,34,41)(H,35,38)/b11-7-,12-8+,21-17+/t22-,26+,32-,33+,48?/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JFIXHTICRRLSPK-HRTUHDCRSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
715.169193

>  <PUBCHEM_MOLECULAR_FORMULA>
C33H37N3O9S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
715.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=NC(=CS2)C=CC=CC(=O)C(C=C(CCC3(CC(=O)N1)C(C(=O)SS3=O)(C)O)C)OC(=O)CCNC(=O)OCC4=CC=CC=C4

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C2=NC(=CS2)/C=C\C=C\C(=O)[C@@H](/C=C(/CC[C@@]3(CC(=O)N1)[C@@](C(=O)SS3=O)(C)O)\C)OC(=O)CCNC(=O)OCC4=CC=CC=C4

>  <PUBCHEM_CACTVS_TPSA>
251

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
715.169193

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
48

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <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>
16  1  5
1  2  3
14  30  8
14  32  8
27  29  5
3  30  8
3  34  8
32  34  8
17  4  5
43  44  8
43  45  8
44  46  8
45  47  8
46  48  8
47  48  8
28  8  6

$$$$
