60183637
  -OEChem-05102418112D

 65 67  0     1  0  0  0  0  0999 V2000
    7.9939    1.5000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4939    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.6953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    2.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -0.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -0.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133   -0.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201    0.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    2.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039    3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -1.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4220    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  1  0  0  0
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  4 22  2  0  0  0  0
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  8  9  1  0  0  0  0
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  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
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 21 23  1  0  0  0  0
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 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60183637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgQASAAADCjh3gYygJMIEgKoAyVyVEDCgCAnAiAImCG4ZNgIcPLA1bGUYQhmggDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-2-[(<I>R</I>)-<I>tert</I>-butylsulfinyl]-3-(2-hydroxyethyl)-<I>N</I>,<I>N</I>-dimethyl-4-[3-[(<I>E</I>)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dimethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H33N3O3S/c1-7-9-17-10-8-11-18(14-17)23-22-19(15-20(26-23)24(30)27(5)6)16-28(21(22)12-13-29)32(31)25(2,3)4/h7-11,14-15,21,29H,12-13,16H2,1-6H3/b9-7+/t21-,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RNMVFZAVZZIVNY-LPPPITPDSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
455.22426310

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
455.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC(=CC=C1)C2=C3C(N(CC3=CC(=N2)C(=O)N(C)C)S(=O)C(C)(C)C)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC(=CC=C1)C2=C3[C@H](N(CC3=CC(=N2)C(=O)N(C)C)[S@](=O)C(C)(C)C)CCO

> <PUBCHEM_CACTVS_TPSA>
93

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.22426310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  5
11  15  8
15  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  14  8
6  20  8
8  12  6
9  11  8
9  14  8

$$$$