68784912
  -OEChem-04162408252D

 70 74  0     0  0  0  0  0  0999 V2000
    4.6272    2.2239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    7.3956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    5.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -6.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -2.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -7.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -7.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -5.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -4.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090    3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090    2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030    4.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030    2.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090    3.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    7.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    5.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    7.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    6.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -7.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7513   -6.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -8.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -8.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -6.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -7.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -5.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -5.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983   -4.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -4.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -4.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    5.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    5.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4157    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -1.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    5.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    1.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    0.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    4.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    5.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    8.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    6.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    7.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
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  3 15  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
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  6 53  1  0  0  0  0
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  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
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 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
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 18 54  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 25  2  3  0  0  0
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 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
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 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 35  1  0  0  0  0
 31 64  1  0  0  0  0
 32 35  2  0  0  0  0
 32 65  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 38  1  0  0  0  0
 36 68  1  0  0  0  0
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 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68784912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
824

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAABYAAAAABUAAAHwQQAAAADAjB2AwwwYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcYiACOQAAAAAAAAQCAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepin-2-ylidene]methyl]-N-[3-(1-pyrrolidinyl)propyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepin-2-ylidene]methyl]-<I>N</I>-(3-pyrrolidin-1-ylpropyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[5-[(2-fluorophenyl)methyl]-4-oxidanylidene-1,5-benzothiazepin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[5-(2-fluorobenzyl)-4-keto-1,5-benzothiazepin-2-ylidene]methyl]-N-(3-pyrrolidinopropyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H32FN3O2S/c32-27-9-2-1-8-25(27)22-35-28-10-3-4-11-29(28)38-26(21-30(35)36)20-23-12-14-24(15-13-23)31(37)33-16-7-19-34-17-5-6-18-34/h1-4,8-15,20H,5-7,16-19,21-22H2,(H,33,37)

> <PUBCHEM_IUPAC_INCHIKEY>
WGFCGKBPVWXKOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
529.21992661

> <PUBCHEM_MOLECULAR_FORMULA>
C31H32FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
529.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CCCNC(=O)C2=CC=C(C=C2)C=C3CC(=O)N(C4=CC=CC=C4S3)CC5=CC=CC=C5F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CCCNC(=O)C2=CC=C(C=C2)C=C3CC(=O)N(C4=CC=CC=C4S3)CC5=CC=CC=C5F

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.21992661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  26  8
16  27  8
17  22  8
17  28  8
21  25  1
22  31  8
23  33  8
23  34  8
24  29  8
24  30  8
26  29  8
27  30  8
28  32  8
31  35  8
32  35  8
33  36  8
34  37  8
36  38  8
37  38  8

$$$$