
 CHEMBL2177993

 54 55  0  0  0  0  0  0  0  0999 V2000
    2.1815   -0.8253    1.5066 C   0  0  0  0  0
    1.2440    0.0870    0.6802 C   0  0  0  0  0
    0.9433   -0.6030   -0.6625 C   0  0  0  0  0
   -0.0704    0.1955    1.4900 C   0  0  0  0  0
    1.8664    1.4649    0.3875 C   0  0  0  0  0
    1.0617    2.6034    0.1845 C   0  0  0  0  0
    1.5918    3.8875   -0.0696 C   0  0  0  0  0
    2.9884    4.0156   -0.0862 C   0  0  0  0  0
    3.8193    2.8979    0.0535 C   0  0  0  0  0
    3.2547    1.6331    0.2617 C   0  0  0  0  0
    5.3090    3.0604    0.0174 C   0  0  0  0  0
    5.9828    3.7673   -0.8485 N   0  0  0  0  0
    5.1847    4.3261   -1.8511 O   0  0  0  0  0
    6.1263    2.3263    1.0792 C   0  0  0  0  0
    6.4945    3.4038    2.5025 S   0  0  0  0  0
    4.8922    3.5495    3.2741 C   0  0  0  0  0
    4.0961    2.4391    3.5742 C   0  0  0  0  0
    2.8377    2.6103    4.1582 C   0  0  0  0  0
    2.3823    3.8874    4.4727 C   0  0  0  0  0
    3.1859    4.9959    4.2131 C   0  0  0  0  0
    4.4371    4.8254    3.6173 C   0  0  0  0  0
    0.6447    5.0698   -0.3447 C   0  0  0  0  0
    1.3731    6.4040   -0.6244 C   0  0  0  0  0
   -0.2130    4.7550   -1.5915 C   0  0  0  0  0
   -0.2835    5.2983    0.8660 C   0  0  0  0  0
    2.4940   -0.3357    2.4363 H   0  0  0  0  0
    3.0835   -1.1072    0.9525 H   0  0  0  0  0
    1.6827   -1.7631    1.7783 H   0  0  0  0  0
    1.8578   -0.7479   -1.2503 H   0  0  0  0  0
    0.2528   -0.0096   -1.2725 H   0  0  0  0  0
    0.4881   -1.5879   -0.5084 H   0  0  0  0  0
    0.0771    0.7743    2.4098 H   0  0  0  0  0
   -0.4415   -0.7957    1.7777 H   0  0  0  0  0
   -0.8757    0.6686    0.9177 H   0  0  0  0  0
   -0.0194    2.4947    0.2056 H   0  0  0  0  0
    3.4572    4.9850   -0.2246 H   0  0  0  0  0
    3.9088    0.7701    0.3178 H   0  0  0  0  0
    5.8345    4.8265   -2.3791 H   0  0  0  0  0
    7.0838    2.0400    0.6279 H   0  0  0  0  0
    5.6586    1.3996    1.4126 H   0  0  0  0  0
    4.4374    1.4320    3.3595 H   0  0  0  0  0
    2.2153    1.7444    4.3675 H   0  0  0  0  0
    1.4046    4.0191    4.9288 H   0  0  0  0  0
    2.8401    5.9927    4.4711 H   0  0  0  0  0
    5.0521    5.7004    3.4181 H   0  0  0  0  0
    1.9784    6.7204    0.2332 H   0  0  0  0  0
    0.6563    7.2095   -0.8283 H   0  0  0  0  0
    2.0299    6.3301   -1.4987 H   0  0  0  0  0
   -0.8550    3.8790   -1.4446 H   0  0  0  0  0
    0.4193    4.5550   -2.4653 H   0  0  0  0  0
   -0.8718    5.5947   -1.8424 H   0  0  0  0  0
   -0.9189    4.4310    1.0730 H   0  0  0  0  0
   -0.9528    6.1505    0.6941 H   0  0  0  0  0
    0.2958    5.5068    1.7736 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 37  1  0  0  0
 11 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177993

>  <PubChem CID>
71451833

>  <Formula>
C22H29NOS

>  <Molecular Weight>
355.540000

>  <IUPAC Name>
(NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=CC(=CC(=C1)C(=NO)CSC2=CC=CC=C2)C(C)(C)C

>  <Isomeric SMILES>
CC(C)(C)C1=CC(=CC(=C1)/C(=N/O)/CSC2=CC=CC=C2)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C22H29NOS/c1-21(2,3)17-12-16(13-18(14-17)22(4,5)6)20(23-24)15-25-19-10-8-7-9-11-19/h7-14,24H,15H2,1-6H3/b23-20+

>  <InChI Key>
KPEPBIQCQOZOFR-BSYVCWPDSA-N

