72513469
  -OEChem-04262401282D

 82 84  0     1  0  0  0  0  0999 V2000
    5.8378    0.0000    0.0000 Ac  0  0  0  0  0  0  0  0  0  0  0  0
   12.1647    8.8708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7439    8.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    9.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    6.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    9.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6300    9.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0750   11.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    8.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    6.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    8.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    9.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    9.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    8.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466    4.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    7.8466    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3100    7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    8.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413    5.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7439    6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    8.9701    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5006    7.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    8.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3518    3.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022    4.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    5.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    9.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413    9.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3946    6.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3946    8.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3007    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3007    8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969   10.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083   10.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194   11.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4308   11.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864   11.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975   12.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    9.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3874    9.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
72513469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
942

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgIACAAADx7hmCYyzoMABgCIAiXSWAKCCAAhJwAIiAFO7ogPNzbFs5+HcCpn5hHa6Afd0fMOAABBIAAKQAAAAIJAABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
actinium;2-[1-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H39ClN2O8.Ac/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38;/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38);

> <PUBCHEM_IUPAC_INCHIKEY>
OSGYLJFLCMIMFG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
829.26724

> <PUBCHEM_MOLECULAR_FORMULA>
C31H39AcClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
830.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC)CO.[Ac]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC)CO.[Ac]

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
829.26724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  3
25  32  3
26  27  8
26  33  8
27  34  8
32  37  8
32  38  8
33  35  8
34  36  8
35  36  8
37  39  8
38  40  8
39  41  8
40  41  8

$$$$