54649342
  -OEChem-05142416192D

 73 76  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
54649342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
813

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAWIAAAA8QAAAAAAAAFgBwAAAHgQQSAAADCjh3gYygJLIFgKoAyVyVEDCgCAnAiAImKG4ZNgKcPLA1bGVYQhmlgDYyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37N3O4S/c1-28(2,3)36(34)31-18-22-17-23(27(33)29-13-15-35-4)30-26(25(22)24(31)12-14-32)21-11-7-10-20(16-21)19-8-5-6-9-19/h7-8,10-11,16-17,24,32H,5-6,9,12-15,18H2,1-4H3,(H,29,33)/t24-,36-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RKRNHXQJFJMDQI-TVYQXRCNSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
511.25047784

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
511.7

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

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

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
511.25047784

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  32  8
26  33  8
32  33  8
7  15  8
7  22  8
9  13  5

$$$$