8934511
  -OEChem-04252403482D

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    2.2079    1.4440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    2.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    1.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112   -0.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7024    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870   -0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3924   -0.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    2.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798   -1.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2288    1.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2288   -0.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -3.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -1.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -3.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    3.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
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  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7  8  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
8934511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAASAAAAAwYAAABAAAAAAB0AAAHgQQAAAADAiF2ACwwYLAAAisAyVyVACDAIAhChBIiBkgdNgIYLLgkZGUIAhglADoyYcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-4-phenyl-3-(2-thienylmethylene)-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-4-phenyl-3-(thiophen-2-ylmethylidene)-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-4-phenyl-3-(thiophen-2-ylmethylidene)-1<I>H</I>-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-4-phenyl-3-(thiophen-2-ylmethylidene)-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-4-phenyl-3-(thiophen-2-ylmethylidene)-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-4-phenyl-3-(2-thenylidene)-1H-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N2OS/c23-20-16(13-15-9-6-12-24-15)19(14-7-2-1-3-8-14)21-17-10-4-5-11-18(17)22-20/h1-13H,(H,22,23)/b16-13-

> <PUBCHEM_IUPAC_INCHIKEY>
LZBNTAQJEXKHQB-SSZFMOIBSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
330.08268425

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2=CC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C\2=NC3=CC=CC=C3NC(=O)/C2=C\C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.08268425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  16  8
1  24  8
12  17  8
13  18  8
14  19  8
15  20  8
16  22  8
17  18  8
19  21  8
20  21  8
22  23  8
23  24  8
7  12  8
7  8  8
8  13  8
9  14  8
9  15  8

$$$$