155516542
  -OEChem-06282408372D

 44 47  0     1  0  0  0  0  0999 V2000
    6.3679   -2.5579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    3.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081    1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1189   -0.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    1.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7688   -2.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251   -0.8631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5158    0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138   -0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4546   -1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1224   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4116   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1009   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1258   -0.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850   -1.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034   -1.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -1.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   -1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188    1.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528    3.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -1.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9364    0.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9298   -2.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0183   -1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3754   -2.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5762   -3.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 27  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155516542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgIQCAAADQ/BnkQwxvPJkgCoAyVyVASCgCAnYiAImSG/btgKZvLTlbOUcQhm1hnY2YeY2fOeqACBQgASEABQAQKEACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-aminobenzoyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(4-aminophenyl)-oxomethyl]-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-aminobenzoyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3<I>H</I>-pyrrolo[3,2-e]indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-(4-aminobenzoyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-aminophenyl)carbonyl-8-(chloromethyl)-4-oxidanyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-aminobenzoyl)-8-(chloromethyl)-4-hydroxy-7,8-dihydro-3H-pyrrol[3,2-e]indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17ClN4O3/c20-7-10-8-24(19(27)9-1-3-11(21)4-2-9)14-6-15(25)17-12(16(10)14)5-13(23-17)18(22)26/h1-6,10,23,25H,7-8,21H2,(H2,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DSGWQDAPTJQUBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
384.0989181

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
384.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2=C3C=C(NC3=C(C=C2N1C(=O)C4=CC=C(C=C4)N)O)C(=O)N)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C2=C3C=C(NC3=C(C=C2N1C(=O)C4=CC=C(C=C4)N)O)C(=O)N)CCl

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.0989181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
13  15  8
13  18  8
15  17  8
16  17  8
18  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  15  8
6  20  8
9  14  3

$$$$
