24792808
  -OEChem-04262402082D

 45 48  0     0  0  0  0  0  0999 V2000
   10.2313    3.8881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.2769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6715   -1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705   -0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5322    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -0.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    1.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -3.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3638    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2528    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6064    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850    4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    0.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307   -0.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -0.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539    1.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677    0.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    1.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -3.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -4.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3562    2.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    3.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924    4.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776    5.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 27  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
24792808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHAYUQAAADArBXiQ8wfPZ0AKhAzRnR3DCgDAxByAo2bw4ZpoIYOLBk5GUIAxgkADIyAcQgIAOAACAQAICAAAAAQCABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-nitro-1H-indole

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(3-chlorophenyl)-1-piperazinyl]sulfonyl]-5-nitro-1H-indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-nitro-1<I>H</I>-indole

> <PUBCHEM_IUPAC_NAME>
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-nitro-1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-nitro-1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(3-chlorophenyl)piperazino]sulfonyl-5-nitro-1H-indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN4O4S/c19-13-2-1-3-14(10-13)21-6-8-22(9-7-21)28(26,27)18-12-20-17-5-4-15(23(24)25)11-16(17)18/h1-5,10-12,20H,6-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
RJERXRUALHYQQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
420.0659039

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
420.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CNC4=C3C=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CNC4=C3C=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.0659039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  17  8
15  18  8
16  21  8
16  22  8
17  19  8
17  20  8
19  23  8
20  24  8
21  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  28  8
9  18  8
9  19  8

$$$$