3045400
  -OEChem-04232403042D

 48 51  0     1  0  0  0  0  0999 V2000
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    2.1490   -1.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -1.5244    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8208    0.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -1.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8208   -1.3019    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3869   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973   -2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776   -0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7957    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   -1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183    1.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3776   -0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3776    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -2.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077    3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1964    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -3.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -1.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022   -0.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022   -0.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -2.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418   -2.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562   -3.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9820   -1.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644    1.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133    0.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    2.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    3.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7888    3.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    4.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -3.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -1.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
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 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
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 23 25  2  0  0  0  0
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 25 45  1  0  0  0  0
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 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3045400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAAwYAAABAAAAAAB0AAAHwAQAAAADCjhmA4yxIPABECoAy1y1ACCCAAlIgAIiIEubNgMZr7M9ZuWOWjm9hHI6Yc3gMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-3-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(8-fluoranyl-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]-3-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QJSCDZOUCFWCKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
377.15395505

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(CN=C(C2=C1C=C(C=C2)F)C3=CC=CC=C3)CNC(=O)C4=COC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(CN=C(C2=C1C=C(C=C2)F)C3=CC=CC=C3)CNC(=O)C4=COC=C4

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.15395505

> <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>
10  11  8
10  14  8
11  15  8
14  17  8
15  18  8
16  20  8
16  21  8
17  18  8
20  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
3  27  8
3  28  8
7  9  3

$$$$