9555764
  -OEChem-04252413392D

 56 59  0     1  0  0  0  0  0999 V2000
    9.4603    2.1250    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -2.0452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    2.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6665    1.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098    2.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087    3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9984    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1551    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    3.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    2.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    0.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364   -0.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8018    2.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    2.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -1.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -1.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    3.6464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194    3.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161    2.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -3.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -4.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090    3.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2830    1.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6148    5.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4887    2.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1546    4.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  1  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 28  2  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 53  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9555764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwQQAAAADEzF3g6+wfPJlAqgAzRnREDCgCAxCjAI2bg4ZJgIIOLgkZGEIAhikADoyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-fluoro-3-[2-[4-methoxy-4-[[(S)-phenylsulfinyl]methyl]-1-piperidyl]ethyl]-1H-indole

> <PUBCHEM_IUPAC_CAS_NAME>
5-fluoro-3-[2-[4-methoxy-4-[[(S)-phenylsulfinyl]methyl]-1-piperidinyl]ethyl]-1H-indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-fluoro-3-[2-[4-methoxy-4-[[(<I>S</I>)-phenylsulfinyl]methyl]piperidin-1-yl]ethyl]-1<I>H</I>-indole

> <PUBCHEM_IUPAC_NAME>
5-fluoro-3-[2-[4-methoxy-4-[[(S)-phenylsulfinyl]methyl]piperidin-1-yl]ethyl]-1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-fluoranyl-3-[2-[4-methoxy-4-[[(S)-phenylsulfinyl]methyl]piperidin-1-yl]ethyl]-1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-fluoro-3-[2-[4-methoxy-4-[[(S)-phenylsulfinyl]methyl]piperidino]ethyl]-1H-indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3/t29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BANYJBHWTOJQDU-LJAQVGFWSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
414.17772744

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)CS(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)C[S@](=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
64.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.17772744

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  12  5
15  18  8
15  19  8
17  21  8
17  22  8
18  20  8
18  23  8
20  24  8
21  26  8
22  27  8
23  25  8
24  28  8
25  28  8
26  29  8
27  29  8
6  19  8
6  20  8

$$$$