
 CHEMBL165627

 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.1332   -0.5247   -1.5734 C   0  0  0  0  0
    0.1887   -0.9069   -1.3743 C   0  0  0  0  0
    0.8259   -0.6265   -0.1621 C   0  0  0  0  0
    0.1498    0.0290    0.8848 C   0  0  0  0  0
   -1.1798    0.4258    0.6479 C   0  0  0  0  0
   -1.8159    0.1473   -0.5649 C   0  0  0  0  0
    0.8127    0.3626    2.2291 C   0  0  0  0  0
    0.0544   -0.2157    3.4242 C   0  0  0  0  0
   -0.8745    0.5802    4.1174 C   0  0  0  0  0
   -1.6038    0.0610    5.1889 C   0  0  0  0  0
   -1.4028   -1.2552    5.5969 C   0  0  0  0  0
   -0.4788   -2.0557    4.9300 C   0  0  0  0  0
    0.2364   -1.5448    3.8448 C   0  0  0  0  0
    2.2055   -0.0701    2.2623 N   0  0  0  0  0
    3.2626    0.4470    2.9518 C   0  0  0  0  0
    3.2865    1.8115    3.9000 S   0  0  0  0  0
    4.4202   -0.2851    2.7662 N   0  0  0  0  0
    4.4589   -1.2369    1.7218 N   0  0  0  0  0
    5.4385   -2.2471    1.8990 C   0  0  0  0  0
    6.1589   -2.8287    0.8284 C   0  0  0  0  0
    7.1215   -3.8285    1.0620 C   0  0  0  0  0
    7.3415   -4.2837    2.3643 C   0  0  0  0  0
    6.5810   -3.7932    3.4225 C   0  0  0  0  0
    5.6346   -2.7929    3.1843 C   0  0  0  0  0
    8.6211   -5.4776    2.6195 S   0  0  0  0  0
    8.2239   -6.7031    1.9712 O   0  0  0  0  0
    9.8838   -4.8255    2.3715 O   0  0  0  0  0
    8.5879   -5.7955    4.2660 N   0  0  0  0  0
    5.9507   -2.3925   -0.5636 N   0  0  0  0  0
    6.5752   -2.9847   -1.4542 O   0  0  0  0  0
    5.1685   -1.4520   -0.7713 O   0  0  0  0  0
   -1.6272   -0.7427   -2.5161 H   0  0  0  0  0
    0.7321   -1.4189   -2.1647 H   0  0  0  0  0
    1.8663   -0.9238   -0.0692 H   0  0  0  0  0
   -1.7407    0.9597    1.4112 H   0  0  0  0  0
   -2.8458    0.4578   -0.7198 H   0  0  0  0  0
    0.8225    1.4569    2.3108 H   0  0  0  0  0
   -1.0408    1.6137    3.8204 H   0  0  0  0  0
   -2.3278    0.6857    5.7058 H   0  0  0  0  0
   -1.9662   -1.6568    6.4347 H   0  0  0  0  0
   -0.3168   -3.0809    5.2516 H   0  0  0  0  0
    0.9432   -2.1941    3.3349 H   0  0  0  0  0
    2.3942   -1.0160    1.9598 H   0  0  0  0  0
    5.3001    0.1003    3.1030 H   0  0  0  0  0
    4.5224   -0.7776    0.7992 H   0  0  0  0  0
    7.7090   -4.2489    0.2460 H   0  0  0  0  0
    6.7093   -4.1639    4.4364 H   0  0  0  0  0
    5.0372   -2.4351    4.0234 H   0  0  0  0  0
    9.4722   -5.5071    4.6890 H   0  0  0  0  0
    8.3710   -6.7822    4.4184 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL165627

>  <PubChem CID>
10790025

>  <Formula>
C20H19N5O4S2

>  <Molecular Weight>
457.523000

>  <IUPAC Name>
1-benzhydryl-3-(2-nitro-4-sulfamoylanilino)thiourea

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=S)NNC3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=S)NNC3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H19N5O4S2/c21-31(28,29)16-11-12-17(18(13-16)25(26)27)23-24-20(30)22-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,23H,(H2,21,28,29)(H2,22,24,30)

>  <InChI Key>
OVYOUFPKIWPHIM-UHFFFAOYSA-N

