51051588
  -OEChem-04252407302D

 52 55  0     1  0  0  0  0  0999 V2000
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    8.3564   -0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1164    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2079   -2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0224    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51051588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgQQQAAADCjB3gQ+wfLIEAKoAzV3VHDCgDAxAiAI2D24ZJgIYPLAkbGUIAhglADIyAcYgYAOgAAAwAASAQAAAAGAACQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-(2,3-dimethylphenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-(2,3-dimethylphenyl)-1-(8-quinolinylsulfonyl)-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-(2,3-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-(2,3-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-(2,3-dimethylphenyl)-1-quinolin-8-ylsulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-(2,3-dimethylphenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O3S/c1-15-7-3-10-18(16(15)2)24-22(26)19-11-6-14-25(19)29(27,28)20-12-4-8-17-9-5-13-23-21(17)20/h3-5,7-10,12-13,19H,6,11,14H2,1-2H3,(H,24,26)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QIEQBQPXZXNTAE-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
409.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
16  19  8
16  21  8
17  20  8
17  22  8
18  20  8
19  23  8
21  25  8
22  28  8
23  27  8
25  27  8
26  28  8
7  14  8
7  26  8
8  12  5

$$$$