16725315
  -OEChem-04192418362D

 71 73  0     1  0  0  0  0  0999 V2000
    5.5637    1.2025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -4.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    3.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -3.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -0.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    3.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -3.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6783   -4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2601   -4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -4.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386   -4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4664   -5.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539   -3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    5.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    5.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    4.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    5.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    6.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385    5.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -6.7191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3665   -4.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453   -3.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108   -3.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   -5.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5942   -5.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730   -5.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6606   -3.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9261   -2.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -3.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -0.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    4.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    4.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    6.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    4.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    3.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    6.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    6.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    5.4605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    7.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452    5.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5 31  2  0  0  0  0
  6 38  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 44  1  0  0  0  0
 13  8  1  1  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 58  1  0  0  0  0
 10 31  1  0  0  0  0
 10 59  1  0  0  0  0
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 11 38  1  0  0  0  0
 11 64  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 19  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 27  1  0  0  0  0
 21 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
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 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 32 36  1  0  0  0  0
 32 62  1  0  0  0  0
 33 37  1  0  0  0  0
 33 63  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 38  1  0  0  0  0
 35 68  1  0  0  0  0
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 37 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16725315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
835

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQYAAAADGzF3gS+yPLrlAioAzV3XACCgCBxAjIa+aG4ZJkIYPLAkbGcIAhglgDIyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[(1S)-2-[2-[2-(2-ethylanilino)-2-oxo-ethyl]sulfanylcarbonylhydrazino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[[[2-(2-ethylanilino)-2-oxoethyl]thio]-oxomethyl]hydrazo]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[(2<I>S</I>)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[(2S)-1-[2-[2-[(2-ethylphenyl)amino]-2-oxidanylidene-ethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-2-[N'-[[2-(2-ethylanilino)-2-keto-ethyl]thio]carbonylhydrazino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTIWAYTTYNFEKL-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
539.22024034

> <PUBCHEM_MOLECULAR_FORMULA>
C27H33N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
539.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.22024034

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
14  15  8
14  17  8
15  16  8
15  20  8
16  21  8
20  26  8
21  27  8
26  27  8
28  29  8
28  32  8
29  33  8
32  36  8
33  37  8
36  37  8
7  16  8
7  17  8
13  8  5

$$$$