
 CXCR2-IN-1

 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.7038    3.8638   -2.4913 C   0  0  0  0  0
    0.4337    3.2569   -1.8083 N   0  0  0  0  0
    1.4222    2.6955   -2.7323 C   0  0  0  0  0
    2.2702    3.7584   -3.4331 C   0  0  0  0  0
    2.9271    4.7365   -2.4573 C   0  0  0  0  0
    1.9016    5.2613   -1.4448 C   0  0  0  0  0
    1.0559    4.1470   -0.8240 C   0  0  0  0  0
    4.3931    4.0867   -1.6320 S   0  0  0  0  0
    4.9811    5.1637   -0.8553 O   0  0  0  0  0
    4.0639    2.8643   -0.9256 O   0  0  0  0  0
    5.5198    3.7094   -2.9701 C   0  0  0  0  0
    6.3453    4.6925   -3.5297 C   0  0  0  0  0
    7.2313    4.3532   -4.5639 C   0  0  0  0  0
    7.2913    3.0527   -5.0643 C   0  0  0  0  0
    6.4850    2.0593   -4.5159 C   0  0  0  0  0
    5.5971    2.3982   -3.4712 C   0  0  0  0  0
    4.6959    1.4609   -3.0442 O   0  0  0  0  0
    6.5625    0.7676   -5.0937 N   0  0  0  0  0
    6.4759   -0.3904   -4.3514 C   0  0  0  0  0
    6.4544   -0.4075   -3.1255 O   0  0  0  0  0
    6.3809   -1.5165   -5.1462 N   0  0  0  0  0
    6.4147   -2.8010   -4.5381 C   0  0  0  0  0
    5.4205   -3.7505   -4.8056 C   0  0  0  0  0
    5.4402   -4.9702   -4.1274 C   0  0  0  0  0
    6.4581   -5.2743   -3.2250 C   0  0  0  0  0
    7.4766   -4.3527   -2.9971 C   0  0  0  0  0
    7.4520   -3.1185   -3.6478 C   0  0  0  0  0
    4.4666   -5.8732   -4.3181 F   0  0  0  0  0
    4.1353   -3.3997   -5.9068 Cl  0  0  0  0  0
    6.3109    6.3711   -3.1232 Cl  0  0  0  0  0
   -1.4648    4.1724   -1.7660 H   0  0  0  0  0
   -1.1862    3.1341   -3.1516 H   0  0  0  0  0
   -0.4325    4.7373   -3.0920 H   0  0  0  0  0
    0.9219    2.0748   -3.4863 H   0  0  0  0  0
    2.0641    2.0015   -2.1802 H   0  0  0  0  0
    3.0058    3.2740   -4.0796 H   0  0  0  0  0
    1.6249    4.3318   -4.1115 H   0  0  0  0  0
    3.3009    5.5963   -3.0275 H   0  0  0  0  0
    2.3925    5.8307   -0.6475 H   0  0  0  0  0
    1.2364    5.9682   -1.9572 H   0  0  0  0  0
    1.6749    3.5456   -0.1486 H   0  0  0  0  0
    0.2854    4.5912   -0.1812 H   0  0  0  0  0
    7.8799    5.1130   -4.9980 H   0  0  0  0  0
    7.9872    2.8308   -5.8693 H   0  0  0  0  0
    5.2217    0.6951   -2.7161 H   0  0  0  0  0
    7.0987    0.6668   -5.9448 H   0  0  0  0  0
    5.6928   -1.4118   -5.8855 H   0  0  0  0  0
    6.4464   -6.2256   -2.7017 H   0  0  0  0  0
    8.2806   -4.5829   -2.3014 H   0  0  0  0  0
    8.2463   -2.4015   -3.4485 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CXCR2-IN-1

>  <PubChem CID>
127020968

>  <Formula>
C19H20Cl2FN3O4S

>  <Molecular Weight>
476.344000

>  <IUPAC Name>
1-(2-chloro-3-fluorophenyl)-3-[4-chloro-2-hydroxy-3-(1-methylpiperidin-4-yl)sulfonylphenyl]urea

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCC(CC1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl

>  <Isomeric SMILES>
CN1CCC(CC1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H20Cl2FN3O4S/c1-25-9-7-11(8-10-25)30(28,29)18-12(20)5-6-15(17(18)26)24-19(27)23-14-4-2-3-13(22)16(14)21/h2-6,11,26H,7-10H2,1H3,(H2,23,24,27)

>  <InChI Key>
BJYOBCUGMDKPBM-UHFFFAOYSA-N

