56949632
  -OEChem-08092309022D

 87 93  0     1  0  0  0  0  0999 V2000
   16.8598    2.4171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -0.5339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6933   -1.5443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6933   -0.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5062   -2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6933   -2.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6933   -1.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6933   -1.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    0.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0763   -3.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1490   -0.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4547   -2.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6144   -1.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6149   -0.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853   -1.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1490    1.2604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0952    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5654    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0952   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9612    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8383    2.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9612   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8272    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8383   -1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7372    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8432    3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1228   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4660   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3092   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5649   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9612   -1.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2706    1.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8408    3.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1897   -0.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7647   -2.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5126   -1.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -1.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -1.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -1.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866   -0.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2302   -2.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0033   -1.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1149   -2.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -0.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -2.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -1.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1456    0.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 37  1  0  0  0  0
  2 83  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
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  3  8  2  0  0  0  0
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 15 45  1  0  0  0  0
 15 48  1  0  0  0  0
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 23 28  2  0  0  0  0
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 26 29  1  0  0  0  0
 26 59  1  0  0  0  0
 27 31  2  0  0  0  0
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 28 60  1  0  0  0  0
 29 30  2  0  0  0  0
 29 61  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
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 52 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56949632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAJEAAAAAAAAAAAAAAAAAWLFgAAwYMGAAAAAAFjB/gAAHgYQCCAADQ/B3kQyxvPJkRSoQyVyVICCgCAnIiAImSG+btgIZvLBlbOUMQhm1hnIyYeY2fOeqACDQgAaAABQAQaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanyl-pentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S)-1-(chloromethyl)-3-[[5-[[[5-[(4-mercapto-4-methyl-1-oxopentyl)amino]-1H-indol-2-yl]-oxomethyl]amino]-1H-indol-2-yl]-oxomethyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1<I>H</I>-indole-2-carbonyl]amino]-1<I>H</I>-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S)-1-(chloromethyl)-3-[[5-[[5-[(4-methyl-4-sulfanyl-pentanoyl)amino]-1H-indol-2-yl]carbonylamino]-1H-indol-2-yl]carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-mercapto-4-methyl-pentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenz[e]indol-5-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H35ClN5O7PS/c1-37(2,52)12-11-33(44)39-23-7-9-27-20(13-23)15-29(41-27)35(45)40-24-8-10-28-21(14-24)16-30(42-28)36(46)43-19-22(18-38)34-26-6-4-3-5-25(26)32(17-31(34)43)50-51(47,48)49/h3-10,13-17,22,41-42,52H,11-12,18-19H2,1-2H3,(H,39,44)(H,40,45)(H2,47,48,49)/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZINJYGJHAXFIKG-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
759.1683343

> <PUBCHEM_MOLECULAR_FORMULA>
C37H35ClN5O7PS

> <PUBCHEM_MOLECULAR_WEIGHT>
760.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5CC(C6=C5C=C(C7=CC=CC=C76)OP(=O)(O)O)CCl)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CCC(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5C[C@H](C6=C5C=C(C7=CC=CC=C76)OP(=O)(O)O)CCl)S

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
759.1683343

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <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>
12  27  8
12  33  8
14  43  8
14  46  8
16  21  5
17  19  8
17  20  8
19  22  8
20  23  8
20  26  8
22  25  8
23  25  8
23  28  8
26  29  8
27  31  8
28  30  8
29  30  8
31  32  8
32  33  8
32  34  8
33  35  8
34  36  8
35  39  8
36  39  8
43  49  8
44  46  8
44  49  8
44  50  8
46  51  8
48  50  8
48  52  8
51  52  8

$$$$
