
 CHEMBL293818

 78 80  0  0  0  0  0  0  0  0999 V2000
   14.5789   11.9156    1.0671 C   0  0  0  0  0
   13.2020   11.3589    1.3913 C   0  0  0  0  0
   12.5582   10.6963    0.1724 C   0  0  0  0  0
   11.1738   10.1425    0.5147 C   0  0  0  0  0
   10.5082    9.4845   -0.6960 C   0  0  0  0  0
    9.1905    8.8220   -0.2998 C   0  0  0  0  0
    8.6100    8.0426   -1.3872 N   0  0  0  0  0
    8.0074    6.8208   -1.2024 C   0  0  0  0  0
    6.9406    6.6066   -1.7791 O   0  0  0  0  0
    8.6085    5.9297   -0.3235 N   0  0  0  0  0
    7.7777    4.8937    0.2747 C   0  0  0  0  0
   10.0270    5.7732   -0.2253 C   0  0  0  0  0
   10.8492    6.0252   -1.3345 C   0  0  0  0  0
   12.2397    6.0242   -1.2130 C   0  0  0  0  0
   12.8151    5.7591    0.0280 C   0  0  0  0  0
   12.0166    5.4339    1.1271 C   0  0  0  0  0
   10.6244    5.4183    0.9921 C   0  0  0  0  0
   14.5624    5.9816    0.2428 S   0  0  0  0  0
   15.0762    6.7574   -0.8644 O   0  0  0  0  0
   14.7750    6.4150    1.6089 O   0  0  0  0  0
   15.1518    4.4059    0.1610 N   0  0  0  0  0
   15.2847    3.8077   -1.1186 C   0  0  0  0  0
   14.2852    2.9506   -1.5725 C   0  0  0  0  0
   14.4226    2.3196   -2.8090 C   0  0  0  0  0
   15.5573    2.5508   -3.5981 C   0  0  0  0  0
   16.5388    3.4432   -3.1444 C   0  0  0  0  0
   16.4029    4.0707   -1.9063 C   0  0  0  0  0
   15.7719    1.7717   -4.8741 C   0  0  0  0  0
   16.5126    0.4629   -4.5656 C   0  0  0  0  0
   16.8158   -0.2844   -5.7909 N   0  0  0  0  0
   17.5539   -1.5155   -5.4600 C   0  0  0  0  0
   17.9838   -2.3374   -6.7010 C   0  0  0  0  0
   19.0126   -1.6153   -7.5349 C   0  0  0  0  0
   20.3631   -1.6176   -7.1975 C   0  0  0  0  0
   21.3193   -0.9373   -7.8727 N   0  0  0  0  0
   20.9151   -0.2288   -8.9472 C   0  0  0  0  0
   19.5996   -0.1612   -9.3731 C   0  0  0  0  0
   18.6371   -0.8637   -8.6540 C   0  0  0  0  0
   18.5273   -3.5889   -6.2718 O   0  0  0  0  0
   15.0167   12.3827    1.9551 H   0  0  0  0  0
   14.5204   12.6733    0.2793 H   0  0  0  0  0
   15.2549   11.1221    0.7329 H   0  0  0  0  0
   12.5624   12.1723    1.7534 H   0  0  0  0  0
   13.2926   10.6310    2.2062 H   0  0  0  0  0
   13.2017    9.8821   -0.1837 H   0  0  0  0  0
   12.4742   11.4240   -0.6435 H   0  0  0  0  0
   10.5327   10.9497    0.8885 H   0  0  0  0  0
   11.2732    9.4079    1.3237 H   0  0  0  0  0
   11.1913    8.7468   -1.1257 H   0  0  0  0  0
   10.3287   10.2296   -1.4803 H   0  0  0  0  0
    8.4538    9.5936   -0.0464 H   0  0  0  0  0
    9.3083    8.2104    0.5989 H   0  0  0  0  0
    8.0867    8.5857   -2.0618 H   0  0  0  0  0
    6.7201    5.0428    0.0365 H   0  0  0  0  0
    7.8753    4.9218    1.3635 H   0  0  0  0  0
    8.0844    3.9142   -0.1057 H   0  0  0  0  0
   10.4145    6.2583   -2.3047 H   0  0  0  0  0
   12.8540    6.2716   -2.0759 H   0  0  0  0  0
   12.4659    5.2370    2.0983 H   0  0  0  0  0
   10.0237    5.2199    1.8749 H   0  0  0  0  0
   15.9162    4.2688    0.8207 H   0  0  0  0  0
   13.4111    2.7474   -0.9600 H   0  0  0  0  0
   13.6520    1.6277   -3.1425 H   0  0  0  0  0
   17.4246    3.6405   -3.7449 H   0  0  0  0  0
   17.1719    4.7596   -1.5676 H   0  0  0  0  0
   16.3437    2.3831   -5.5840 H   0  0  0  0  0
   14.8062    1.5656   -5.3527 H   0  0  0  0  0
   15.8952   -0.1543   -3.9006 H   0  0  0  0  0
   17.4449    0.6892   -4.0319 H   0  0  0  0  0
   17.4054    0.2984   -6.3896 H   0  0  0  0  0
   16.9226   -2.1541   -4.8287 H   0  0  0  0  0
   18.4437   -1.2771   -4.8615 H   0  0  0  0  0
   17.1083   -2.5717   -7.3191 H   0  0  0  0  0
   20.7268   -2.1835   -6.3429 H   0  0  0  0  0
   21.7026    0.3018   -9.4743 H   0  0  0  0  0
   19.3299    0.4269  -10.2429 H   0  0  0  0  0
   17.5956   -0.8170   -8.9636 H   0  0  0  0  0
   17.7934   -4.0986   -5.8878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 14 15  2  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 59  1  0  0  0
 17 60  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 24 25  2  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 31  1  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 32 39  1  0  0  0
 32 33  1  0  0  0
 32 73  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 74  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 75  1  0  0  0
 37 38  2  0  0  0
 37 76  1  0  0  0
 38 77  1  0  0  0
 39 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293818

>  <PubChem CID>
44298767

>  <Formula>
C29H39N5O4S

>  <Molecular Weight>
553.722000

>  <IUPAC Name>
3-hexyl-1-[4-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-methylurea

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCNC(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CCNCC(C3=CN=CC=C3)O

>  <Isomeric SMILES>
CCCCCCNC(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CCNC[C@@H](C3=CN=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C29H39N5O4S/c1-3-4-5-6-19-32-29(36)34(2)26-13-15-27(16-14-26)39(37,38)33-25-11-9-23(10-12-25)17-20-31-22-28(35)24-8-7-18-30-21-24/h7-16,18,21,28,31,33,35H,3-6,17,19-20,22H2,1-2H3,(H,32,36)/t28-/m0/s1

>  <InChI Key>
BFLYSOCQKSZVHK-NDEPHWFRSA-N

