18574678
  -OEChem-05102405222D

 53 56  0     1  0  0  0  0  0999 V2000
   10.7404   -0.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -2.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5422   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7932    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8441    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
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  3 28  1  0  0  0  0
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  5  9  1  0  0  0  0
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  9 11  1  0  0  0  0
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  9 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
18574678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgBQAAAHgAQAAAADCzBmAcyzoPABACIAiRCWACCCAAhIgAIiIAO7IkdZiLEsZu0MCpk1hHO6Aew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenyl-1-piperazinyl)ethyl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate

> <PUBCHEM_IUPAC_NAME>
methyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazino)ethyl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O4/c1-26-21(25)22-14-18(16-7-8-19-20(13-16)28-15-27-19)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RTVQIILSEFKREF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
383.18450629

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)NCC(C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)NCC(C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.18450629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
14  17  8
15  19  8
15  20  8
16  18  8
17  21  8
18  22  8
19  24  8
20  25  8
21  22  8
24  27  8
25  27  8
8  13  3

$$$$