60187276
  -OEChem-05191303292D

 62 65  0     1  0  0  0  0  0999 V2000
    7.5549    3.7330    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -0.2670    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.7187    0.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349    2.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187   -0.2670    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0908   -2.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    0.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    0.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2247   -2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7187   -1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9242    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5847   -0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476    0.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -4.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -3.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -1.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -2.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -1.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724   -1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -3.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -4.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    2.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    1.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -2.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    1.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5380    1.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817   -2.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426   -1.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5287   -2.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7556   -1.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947   -1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1216   -0.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2747   -0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157   -1.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    1.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    1.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8416    2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    3.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    4.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  1  0  0  0
  2 18  1  0  0  0  0
  4 23  1  0  0  0  0
  4 60  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 50  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAABgAWAAAAA8QAAAAAAAAFgBwAAAHgRQSAABrCjh3gYygJLIEgKoAyVyVEDCgCAnAiQImKG4ZPgIcPLA1bGUYQhmlgDIy5eY2fOOgAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclobutyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclobutyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclobutyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclobutyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30BrN3O3S/c1-24(2,3)32(31)28-14-16-13-19(23(30)26-18-8-5-9-18)27-22(21(16)20(28)10-11-29)15-6-4-7-17(25)12-15/h4,6-7,12-13,18,20,29H,5,8-11,14H2,1-3H3,(H,26,30)/t20-,32-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YENQDHLDSDIPOQ-WEZXKFLESA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
519.119125

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30BrN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
520.4823

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCC4

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
519.119125

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
11  19  8
16  20  8
2  6  5
20  21  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
8  19  8
8  21  8
9  17  6

$$$$