56835587
  -OEChem-05112422082D

 80 83  0     1  0  0  0  0  0999 V2000
    9.7260    0.7500    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2260   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4530   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    1.7500    0.0000 C   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
   10.7260    2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56835587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
932

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgQASAAADCjh3gYygJMIEgLoEyVyVEjCgCAnAiAImCG4ZNgIcPLA1bGUYQhmhgDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>)-2-<I>tert</I>-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H41N5O3S/c1-30(2,3)39(38)35-21-24-20-25(29(37)34-16-14-33(6)15-17-34)31-28(27(24)26(35)12-18-36)23-11-7-9-22(19-23)10-8-13-32(4)5/h7,9,11,19-20,26,36H,12-18,21H2,1-6H3/t26-,39?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QCNBEPOSGGBTKG-APBQMGQJSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
551.29301136

> <PUBCHEM_MOLECULAR_FORMULA>
C30H41N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
551.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)N4CCN(CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)N4CCN(CC4)C

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
551.29301136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  3
10  14  5
11  13  8
11  16  8
13  17  8
17  19  8
23  29  8
23  30  8
29  32  8
30  33  8
32  34  8
33  34  8
6  16  8
6  19  8

$$$$