
 CHEMBL162879

 60 62  0  0  0  0  0  0  0  0999 V2000
   -1.0179    1.4499   -1.4808 C   0  0  0  0  0
    0.3465    1.6900   -1.3151 C   0  0  0  0  0
    1.1422    0.7792   -0.6132 C   0  0  0  0  0
    0.5505   -0.3720   -0.0670 C   0  0  0  0  0
   -0.8249   -0.6130   -0.2142 C   0  0  0  0  0
   -1.6016    0.3077   -0.9310 C   0  0  0  0  0
   -1.4588   -1.8568    0.3693 C   0  0  0  0  0
   -1.2777   -3.1042   -0.5050 C   0  0  0  0  0
   -2.0148   -2.9623   -1.7746 N   0  0  0  0  0
   -2.0630   -4.2947   -2.8029 S   0  0  0  0  0
   -2.2846   -3.7679   -4.1314 O   0  0  0  0  0
   -0.9438   -5.1557   -2.4998 O   0  0  0  0  0
   -3.5605   -5.1120   -2.2969 C   0  0  0  0  0
   -3.4920   -6.1764   -1.3872 C   0  0  0  0  0
   -4.6566   -6.8685   -1.0441 C   0  0  0  0  0
   -5.8738   -6.4860   -1.6221 C   0  0  0  0  0
   -5.9472   -5.4271   -2.5362 C   0  0  0  0  0
   -4.7795   -4.7431   -2.8809 C   0  0  0  0  0
   -7.0906   -7.2152   -1.2718 N   0  0  0  0  0
   -8.1420   -6.5644   -1.2052 O   0  0  0  0  0
   -6.9855   -8.4311   -1.0625 O   0  0  0  0  0
    2.6038    0.9993   -0.4878 C   0  0  0  0  0
    3.3988    0.5380   -1.4810 C   0  0  0  0  0
    2.9987   -0.0766   -2.7980 C   0  0  0  0  0
    2.9805    0.9589   -3.9316 C   0  0  0  0  0
    4.3159    1.6850   -4.1254 C   0  0  0  0  0
    4.3165    2.7346   -5.2061 C   0  0  0  0  0
    5.2828    3.4161   -5.5125 O   0  0  0  0  0
    3.1431    2.9093   -5.8338 O   0  0  0  0  0
    3.2434    1.7028    0.6655 C   0  0  0  0  0
    2.6812    1.6793    1.9394 C   0  0  0  0  0
    3.2032    2.3000    3.0325 N   0  0  0  0  0
    4.3460    2.9928    2.8547 C   0  0  0  0  0
    4.9800    3.1093    1.6278 C   0  0  0  0  0
    4.4120    2.4667    0.5281 C   0  0  0  0  0
   -1.6274    2.1538   -2.0419 H   0  0  0  0  0
    0.7884    2.5828   -1.7518 H   0  0  0  0  0
    1.1707   -1.0845    0.4731 H   0  0  0  0  0
   -2.6678    0.1403   -1.0675 H   0  0  0  0  0
   -2.5262   -1.6761    0.5482 H   0  0  0  0  0
   -1.0155   -2.0416    1.3561 H   0  0  0  0  0
   -1.6605   -3.9727    0.0419 H   0  0  0  0  0
   -0.2138   -3.2606   -0.7159 H   0  0  0  0  0
   -1.8238   -2.1127   -2.3086 H   0  0  0  0  0
   -2.5387   -6.4792   -0.9555 H   0  0  0  0  0
   -4.6041   -7.6974   -0.3408 H   0  0  0  0  0
   -6.8937   -5.1436   -2.9922 H   0  0  0  0  0
   -4.8220   -3.9346   -3.6089 H   0  0  0  0  0
    4.4802    0.6195   -1.3769 H   0  0  0  0  0
    2.0198   -0.5630   -2.7390 H   0  0  0  0  0
    3.7135   -0.8734   -3.0383 H   0  0  0  0  0
    2.1900    1.6949   -3.7386 H   0  0  0  0  0
    2.7052    0.4499   -4.8636 H   0  0  0  0  0
    5.0934    0.9543   -4.3725 H   0  0  0  0  0
    4.6000    2.2035   -3.2031 H   0  0  0  0  0
    3.3246    3.6257   -6.4785 H   0  0  0  0  0
    1.7557    1.1497    2.1443 H   0  0  0  0  0
    4.7474    3.4718    3.7399 H   0  0  0  0  0
    5.8905    3.6881    1.5283 H   0  0  0  0  0
    4.8965    2.5870   -0.4368 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 34 35  2  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CHEMBL162879

>  <PubChem CID>
44374857

>  <Formula>
C25H25N3O6S

>  <Molecular Weight>
495.550000

>  <IUPAC Name>
(E)-6-[3-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=CCCCC(=O)O)C3=CN=CC=C3

>  <Isomeric SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])/C(=C\CCCC(=O)O)/C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H25N3O6S/c29-25(30)9-2-1-8-24(21-7-4-15-26-18-21)20-6-3-5-19(17-20)14-16-27-35(33,34)23-12-10-22(11-13-23)28(31)32/h3-8,10-13,15,17-18,27H,1-2,9,14,16H2,(H,29,30)/b24-8+

>  <InChI Key>
HEMGORMJZTVDGN-KTZMUZOWSA-N

