53029070
  -OEChem-04242411572D

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    6.4577   -1.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    1.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -3.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2246   -5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -6.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0166    0.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3548    3.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    3.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5753   -1.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9076   -6.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53029070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAABAAAAAABUAAAHgAQAAAADAzBmAYyxoPABACoAyVyVACCCAAhIgAIiIG+fJgMZrLEsbuUMChk1hHI6AeYyKCOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(4-methoxyphenyl)-2-oxo-3<I>H</I>-1,5-benzodiazepin-1-yl]-<I>N</I>-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(4-methoxyphenyl)-2-oxidanylidene-3H-1,5-benzodiazepin-1-yl]-N-(3-phenylpropyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-keto-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-1-yl]-N-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27N3O3/c1-33-22-15-13-21(14-16-22)24-18-27(32)30(25-12-6-5-11-23(25)29-24)19-26(31)28-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16H,7,10,17-19H2,1H3,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYZFVZOBTAOAMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
441.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C(=O)C2)CC(=O)NCCCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C(=O)C2)CC(=O)NCCCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
14  20  8
17  23  8
17  24  8
18  21  8
19  25  8
19  26  8
20  22  8
21  22  8
23  27  8
24  28  8
25  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  32  8
8  14  8
8  18  8

$$$$