54649391
  -OEChem-05082416402D

 69 72  0     1  0  0  0  0  0999 V2000
    8.7106    0.8512    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
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    7.7106    0.8512    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4487    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    0.0465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1808    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3147   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7106    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7166    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2475    2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1736    2.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6135    0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7177   -1.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -4.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54649391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
780

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAWIAAAA8QAAAAAAAAFgBwAAAHgQQSAAADCjh3gYygJLIEgKoAyVyVEDCgCAnAiAImKG4ZNgIcPLA1bGUYQhmlgDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35N3O3S/c1-5-28-26(32)22-16-21-17-30(34(33)27(2,3)4)23(13-14-31)24(21)25(29-22)20-12-8-11-19(15-20)18-9-6-7-10-18/h8-9,11-12,15-16,23,31H,5-7,10,13-14,17H2,1-4H3,(H,28,32)/t23-,34-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YCIQMCUMVSMOGA-HUBRWUETSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
481.23991316

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
481.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1=NC(=C2C(N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC(=CC=C3)C4=CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC(=CC=C3)C4=CCCC4

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.23991316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  5  6
11  15  8
15  21  8
20  22  8
20  25  8
22  23  8
23  31  8
25  32  8
31  32  8
6  14  8
6  21  8
8  12  5
9  11  8
9  14  8

$$$$