11016947
  -OEChem-08092309022D

 62 68  0     1  0  0  0  0  0999 V2000
   11.1960    2.4171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0295   -0.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8424   -2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -3.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4852   -0.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7909   -2.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506   -1.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -0.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4852    1.2604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4314    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9016    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4314   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745    2.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1635    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745   -1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1635   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2814    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1960   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0735    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4590   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1794    3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0815    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -2.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -2.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9227    1.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    0.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    0.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7884    2.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1951    2.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -1.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409    2.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6068    1.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5260   -0.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1009   -2.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1770    3.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6196    2.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0295   -1.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1858   -3.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459   -3.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -0.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172   -0.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -2.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    0.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -2.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -1.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 52  1  0  0  0  0
  3 17  2  0  0  0  0
  4 32  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 49  1  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  7 56  1  0  0  0  0
  8 31  1  0  0  0  0
  8 33  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
  9 40  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  2  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 58  1  0  0  0  0
 36 38  1  0  0  0  0
 36 59  1  0  0  0  0
 37 39  1  0  0  0  0
 37 60  1  0  0  0  0
 38 39  2  0  0  0  0
 38 61  1  0  0  0  0
 39 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11016947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
936

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWLFgAAwYMGAAAAAAFjB/gAAHgIQCAAADQ/BnkQwxvPJkgCoAyVyVACCgCAnIiAImSG+btgIZvLDlbOUcQhm1hnI2YeY2fOeqACDQgAaAABQAQaEADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-oxomethyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[(1<I>S</I>)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1<I>H</I>-indol-5-yl]-1<I>H</I>-indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[(1S)-1-(chloromethyl)-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenz[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H23ClN4O3/c32-15-19-16-36(27-14-28(37)21-6-2-3-7-22(21)29(19)27)31(39)26-13-18-11-20(9-10-24(18)35-26)33-30(38)25-12-17-5-1-4-8-23(17)34-25/h1-14,19,34-35,37H,15-16H2,(H,33,38)/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMTPLEBPJORDFA-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
534.1458683

> <PUBCHEM_MOLECULAR_FORMULA>
C31H23ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
535.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=CC=CC=C6N5)C=C(C7=CC=CC=C72)O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)NC(=O)C5=CC6=CC=CC=C6N5)C=C(C7=CC=CC=C72)O)CCl

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.1458683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
10  12  8
10  13  8
12  15  8
13  16  8
13  19  8
15  18  8
16  18  8
16  21  8
19  23  8
20  22  8
21  26  8
22  24  8
23  26  8
24  25  8
24  27  8
25  28  8
27  29  8
28  30  8
29  30  8
31  35  8
33  34  8
33  36  8
34  35  8
34  37  8
36  38  8
37  39  8
38  39  8
6  20  8
6  25  8
8  31  8
8  33  8
9  14  5

$$$$
