60943
  -OEChem-04252413122D

 68 72  0     1  0  0  0  0  0999 V2000
    4.6707    4.1062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -0.2809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    3.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -0.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2697    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -2.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -4.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6976    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6279    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9825    2.2260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5443    2.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8303   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    4.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630    3.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814   -1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9751   -2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4096    0.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -0.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0825   -1.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200   -0.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036   -1.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287   -1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    3.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    2.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4655   -1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5738    5.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314   -3.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -3.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -4.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -3.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
 15  4  1  1  0  0  0
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  9 37  1  0  0  0  0
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 10 39  1  0  0  0  0
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 14 17  1  6  0  0  0
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 16 19  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 24 50  1  0  0  0  0
 25 31  2  0  0  0  0
 25 51  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 31 54  1  0  0  0  0
 32 36  1  0  0  0  0
 32 55  1  0  0  0  0
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 34 37  1  0  0  0  0
 34 57  1  0  0  0  0
 35 38  2  0  0  0  0
 35 58  1  0  0  0  0
 36 61  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 62  1  0  0  0  0
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 41 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgBUAAAHgYQSAAADG7B2CYyx4NABgKIAiVSUHDCCBAhJwAIiBmO7ogPZjbFs7uUcCpm9hHa+AeYyeCegIBAJAADQAABAIBIAAaAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-indoline-2-carbonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indol-2-yl]-oxomethyl]-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-[(2<I>R</I>,3<I>S</I>)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2<I>H</I>-indole-2-carbonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-[[(2R,3S)-5-chloranyl-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-oxidanyl-2H-indol-2-yl]carbonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-indoline-2-carbonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CEBYCSRFKCEUSW-NAYZPBBASA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
619.0946768

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27Cl2N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
620.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2C(C(C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCCC5C(=O)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2[C@H]([C@](C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCC[C@H]5C(=O)N)OC

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
619.0946768

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
14  17  6
16  19  8
16  24  8
18  26  6
19  25  8
23  28  8
23  29  8
24  30  8
25  31  8
27  34  8
27  35  8
28  32  8
29  33  8
30  31  8
32  36  8
33  36  8
34  37  8
35  38  8
37  39  8
38  39  8
15  4  5

$$$$