60187343
  -OEChem-05082423342D

 76 79  0     1  0  0  0  0  0999 V2000
    8.8600    0.2500    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8762   -2.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60187343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
829

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFgBwAAAHgQQSAAADCjh3gYygJLIFgKoAyVyVEDCgCAnAiAImKG4ZNgKcPLA1bGVYQhmlgDYyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclohexen-1-yl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclohexenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-2-[(<I>S</I>)-<I>tert</I>-butylsulfinyl]-4-[3-(cyclohexen-1-yl)phenyl]-3-(2-hydroxyethyl)-<I>N</I>-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclohexen-1-yl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclohexen-1-yl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclohexen-1-yl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H39N3O4S/c1-29(2,3)37(35)32-19-23-18-24(28(34)30-14-16-36-4)31-27(26(23)25(32)13-15-33)22-12-8-11-21(17-22)20-9-6-5-7-10-20/h8-9,11-12,17-18,25,33H,5-7,10,13-16,19H2,1-4H3,(H,30,34)/t25-,37-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AQUULIQQLIJSIH-RSUXDYMJSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
525.26612791

> <PUBCHEM_MOLECULAR_FORMULA>
C29H39N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
525.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)C4=CCCCC4)C(=O)NCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)C4=CCCCC4)C(=O)NCCOC

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
525.26612791

> <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  22  8
21  23  8
21  26  8
23  24  8
24  33  8
26  34  8
33  34  8
7  15  8
7  22  8
9  13  5

$$$$