60159719
  -OEChem-04262414262D

 49 52  0     0  0  0  0  0  0999 V2000
    9.8349    1.9871    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    3.4757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8529    4.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.0633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    4.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7669    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4348    4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -2.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631    1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744    5.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5382    2.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    5.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    4.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
60159719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYUAAAADArB3iQ8wfLZ0AipAzV3VwCCgCA1DzAo2b04ZtoIIPLhl5GEIQhglgDoyYcciMCOkAAAQAACAYAgAACAAAQDAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-chlorophenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]-3-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-chlorophenyl)thio]-N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-chlorophenyl)sulfanyl-<I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
4-(2-chlorophenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-chlorophenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]-3-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-chlorophenyl)thio]-N-[2-(1H-indol-3-yl)ethyl]-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18ClN3O3S/c24-18-6-2-4-8-21(18)31-22-10-9-15(13-20(22)27(29)30)23(28)25-12-11-16-14-26-19-7-3-1-5-17(16)19/h1-10,13-14,26H,11-12H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ANFBACFPFYWAMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
451.0757403

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
451.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.0757403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  12  8
11  15  8
12  16  8
15  17  8
16  18  8
17  18  8
20  21  8
20  22  8
21  23  8
22  25  8
23  24  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  12  8
6  14  8
9  11  8
9  14  8

$$$$