11957154
  -OEChem-05142413112D

 55 60  0     1  0  0  0  0  0999 V2000
   11.8220   -1.9541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    0.2185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -1.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -1.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8063    0.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -2.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874    2.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    3.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082   -0.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3173   -1.0416    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8173    0.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8173    0.4972    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5142   -0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0115    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173   -2.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417   -1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5022   -3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446   -2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5227   -3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445   -1.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4296    0.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159   -0.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5759    1.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478    1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528   -3.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3264   -0.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038   -3.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358   -3.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    2.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    3.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    2.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    2.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040    1.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7352    2.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 42  1  0  0  0  0
 10 24  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 35  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  1  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  1  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 25 30  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 35  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 45  1  0  0  0  0
 31 33  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 34  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 34  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11957154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAWLFiQAwYAAAAAAWAFgBwAAAHgYQAAAADarB2CQwwYPAAAicBiVSUACjAIBhDxgIiJGIZogI4Drh17GUIAhglCDoyA8di8CegABAIAACAAAAAIBAAAwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3aR,6aS)-5'-chloro-5-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2',4,6-trioxo-spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indoline]-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3aR,6aS)-5'-chloro-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2',4,6-trioxo-1-spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3<I>a</I><I>R</I>,6<I>a</I><I>S</I>)-5&apos;-chloro-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2&apos;,4,6-trioxospiro[1,2,3<I>a</I>,6<I>a</I>-tetrahydropyrrolo[3,4-c]pyrrole-3,3&apos;-1<I>H</I>-indole]-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(3aR,6aS)-5'-chloro-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3aR,6aS)-5'-chloranyl-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2',4,6-tris(oxidanylidene)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3aR,6aS)-5'-chloro-5-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2',4,6-triketo-spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indoline]-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20ClN5O4S/c25-10-5-6-14-13(7-10)24(23(34)28-14)19-18(15(29-24)8-17(27)31)20(32)30(21(19)33)22-12(9-26)11-3-1-2-4-16(11)35-22/h5-7,15,18-19,29H,1-4,8H2,(H2,27,31)(H,28,34)/t15?,18-,19+,24?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MZCNIZVDJPVIRD-YIYNWQHESA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
509.0924530

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20ClN5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
510.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(S2)N3C(=O)C4C(NC5(C4C3=O)C6=C(C=CC(=C6)Cl)NC5=O)CC(=O)N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(S2)N3C(=O)[C@H]4[C@@H](C3=O)C5(C6=C(C=CC(=C6)Cl)NC5=O)NC4CC(=O)N)C#N

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.0924530

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  36  5
13  17  3
14  37  5
15  20  3
17  21  8
17  22  8
2  23  8
2  29  8
21  25  8
22  27  8
23  26  8
25  30  8
26  28  8
27  30  8
28  29  8

$$$$