60189706
  -OEChem-04262411352D

 74 78  0     1  0  0  0  0  0999 V2000
    8.7106    0.6012    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.2106   -0.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5827    4.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.6012    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4487    0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2106    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3446    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5000   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60189706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
868

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAWIAAAA8WIAAAAAAAFgBwAAAHgQASAAADCjh3gYygJMIFgKoAyVyVEDCgCAnAiAImCG4ZNgKcPLA1bGXYQhmhgDYyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>)-2-[(<I>S</I>)-<I>tert</I>-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholin-4-ylmethanone

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H37N3O4S/c1-29(2,3)37(35)32-19-23-18-24(28(34)31-12-15-36-16-13-31)30-27(26(23)25(32)11-14-33)22-10-6-9-21(17-22)20-7-4-5-8-20/h6-7,9-10,17-18,25,33H,4-5,8,11-16,19H2,1-3H3/t25-,37-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYXAIFIEFWJSJY-RSUXDYMJSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
523.25047784

> <PUBCHEM_MOLECULAR_FORMULA>
C29H37N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
523.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)N5CCOCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)N5CCOCC5

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.25047784

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
1  6  6
10  12  8
10  15  8
12  16  8
16  18  8
19  24  8
19  26  8
24  25  8
25  34  8
26  35  8
34  35  8
7  15  8
7  18  8
9  13  5

$$$$