60193997
  -OEChem-05261303512D

 65 68  0     1  0  0  0  0  0999 V2000
    6.3301    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.0000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    8.4939    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    2.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.8047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4939   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1593   -1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3426   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60193997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
712

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAEAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgRASAABrCjh3gYygJMIEgKoAyVyVEDCgCAnAiQImCG4ZPgIcPLA1bGUYQhmhgDIy5eY2fOOgAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME>
[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32BrN3O3S/c1-25(2,3)33(32)29-16-18-15-20(24(31)28-11-5-4-6-12-28)27-23(22(18)21(29)10-13-30)17-8-7-9-19(26)14-17/h7-9,14-15,21,30H,4-6,10-13,16H2,1-3H3/t21-,33-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
COCCSLPNLJVDOL-VTLMBFNKSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
533.134775

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32BrN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
534.50888

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)Br)C(=O)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
93

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
533.134775

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  12  8
10  15  8
12  16  8
16  17  8
2  6  5
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  15  8
8  17  8
9  13  6

$$$$