72677127
  -OEChem-05102419012D

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M  END
> <PUBCHEM_COMPOUND_CID>
72677127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAWIAAAA8WIAAAAAAAFgBwAAAHgQASAAADCjh3gYygJMIEgKoAyVyVEDCgCAnAiAImCG4ZNgIcPLA1bGUYQhmhgDIyYeY2fOOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-tert-butylsulfinyl-4-[3-(cyclopenten-1-yl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2-tert-butylsulfinyl-4-[3-(1-cyclopentenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-<I>tert</I>-butylsulfinyl-4-[3-(cyclopenten-1-yl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[2-tert-butylsulfinyl-4-[3-(cyclopenten-1-yl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-tert-butylsulfinyl-4-[3-(cyclopenten-1-yl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-tert-butylsulfinyl-4-[3-(cyclopenten-1-yl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H39N3O3S/c1-30(2,3)37(36)33-20-24-19-25(29(35)32-15-7-4-8-16-32)31-28(27(24)26(33)14-17-34)23-13-9-12-22(18-23)21-10-5-6-11-21/h9-10,12-13,18-19,26,34H,4-8,11,14-17,20H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MNADSDKKHYLINU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
521.27121329

> <PUBCHEM_MOLECULAR_FORMULA>
C30H39N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
521.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)N5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)N5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
93

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
521.27121329

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  13  3
11  15  8
15  16  8
18  28  8
18  30  8
28  29  8
29  35  8
30  36  8
35  36  8
7  14  8
7  16  8
8  12  3
9  11  8
9  14  8

$$$$