
 CHEMBL343867

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.1378    0.8964   -2.2450 C   0  0  0  0  0
    3.0585    0.9049   -1.0859 C   0  0  0  0  0
    3.5115    1.9883   -0.3657 C   0  0  0  0  0
    4.4074    1.5729    0.5681 O   0  0  0  0  0
    4.5165    0.1981    0.5280 N   0  0  0  0  0
    3.7093   -0.2000   -0.4627 C   0  0  0  0  0
    3.5982   -1.6446   -0.7769 C   0  0  0  0  0
    3.1784    3.3657   -0.5611 N   0  0  0  0  0
    1.8053    3.7512    0.3806 S   0  0  0  0  0
    0.6403    3.0261   -0.0669 O   0  0  0  0  0
    2.2469    3.6557    1.7608 O   0  0  0  0  0
    1.5676    5.4929    0.0379 C   0  0  0  0  0
    1.6363    6.3432    1.1663 C   0  0  0  0  0
    1.5450    7.7259    1.0367 C   0  0  0  0  0
    1.3770    8.2797   -0.2205 C   0  0  0  0  0
    1.2862    7.4462   -1.3383 C   0  0  0  0  0
    1.3794    6.0325   -1.2529 C   0  0  0  0  0
    1.2396    5.2886   -2.5244 C   0  0  0  0  0
    0.2462    4.3252   -2.7227 C   0  0  0  0  0
    0.0474    3.7145   -3.9726 C   0  0  0  0  0
    0.7771    4.0980   -5.0982 C   0  0  0  0  0
    1.7885    5.0444   -4.9031 C   0  0  0  0  0
    2.0154    5.6282   -3.6457 C   0  0  0  0  0
    0.6340    3.5174   -6.3606 N   0  0  0  0  0
   -0.5781    2.7777   -6.7241 C   0  0  0  0  0
   -0.8652    2.9799   -8.2146 C   0  0  0  0  0
   -0.3780    1.2902   -6.4393 C   0  0  0  0  0
    2.5309    1.5293   -3.0463 H   0  0  0  0  0
    1.1484    1.2635   -1.9642 H   0  0  0  0  0
    2.0117   -0.1114   -2.6509 H   0  0  0  0  0
    3.5422   -1.8093   -1.8566 H   0  0  0  0  0
    2.6993   -2.0649   -0.3151 H   0  0  0  0  0
    4.4642   -2.2016   -0.4028 H   0  0  0  0  0
    3.9367    3.9067   -0.1393 H   0  0  0  0  0
    1.7666    5.9336    2.1676 H   0  0  0  0  0
    1.6052    8.3624    1.9157 H   0  0  0  0  0
    1.3025    9.3579   -0.3380 H   0  0  0  0  0
    1.1245    7.9209   -2.3073 H   0  0  0  0  0
   -0.4261    4.0439   -1.9144 H   0  0  0  0  0
   -0.7195    2.9495   -4.0342 H   0  0  0  0  0
    2.4077    5.3593   -5.7401 H   0  0  0  0  0
    2.7944    6.3849   -3.5658 H   0  0  0  0  0
    0.9754    4.1301   -7.0974 H   0  0  0  0  0
   -1.4501    3.1528   -6.1762 H   0  0  0  0  0
   -0.0377    2.6186   -8.8354 H   0  0  0  0  0
   -1.0112    4.0417   -8.4425 H   0  0  0  0  0
   -1.7730    2.4442   -8.5115 H   0  0  0  0  0
    0.4545    0.8826   -7.0249 H   0  0  0  0  0
   -1.2800    0.7229   -6.6928 H   0  0  0  0  0
   -0.1529    1.1054   -5.3844 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL343867

>  <PubChem CID>
10667808

>  <Formula>
C20H23N3O3S

>  <Molecular Weight>
385.482000

>  <IUPAC Name>
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(propan-2-ylamino)phenyl]benzenesulfonamide

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)NC(C)C

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)NC(C)C

>  <InChI Std. ID>
InChI=1S/C20H23N3O3S/c1-13(2)21-17-11-9-16(10-12-17)18-7-5-6-8-19(18)27(24,25)23-20-14(3)15(4)22-26-20/h5-13,21,23H,1-4H3

>  <InChI Key>
BKAUHGLDNGNVCA-UHFFFAOYSA-N

