
 CHEMBL44414

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.7152   -0.2227    0.4137 C   0  0  0  0  0
    3.6725    0.7085    1.6160 C   0  0  0  0  0
    3.9321    2.1322    1.2260 C   0  0  0  0  0
    3.0138    3.0943    0.8462 C   0  0  0  0  0
    3.6346    4.3399    0.5422 C   0  0  0  0  0
    4.9981    4.2821    0.7349 C   0  0  0  0  0
    5.5358    2.7435    1.2003 S   0  0  0  0  0
    5.8887    5.4652    0.4460 C   0  0  0  0  0
    5.2853    6.1676   -0.8369 C   0  0  0  0  0
    5.8347    7.5897   -0.9752 C   0  0  0  0  0
    5.4508    8.4451    0.2225 C   0  0  0  0  0
    5.8513    7.8058    1.5276 C   0  0  0  0  0
    6.0024    8.6385    2.6539 C   0  0  0  0  0
    6.3852    8.0942    3.8718 C   0  0  0  0  0
    6.6185    6.7311    3.9822 C   0  0  0  0  0
    6.4585    5.8923    2.8882 C   0  0  0  0  0
    6.0446    6.4092    1.6443 C   0  0  0  0  0
    7.0127    6.2013    5.1776 O   0  0  0  0  0
    6.5555    8.8638    4.9890 O   0  0  0  0  0
    3.8070    6.1437   -1.0419 N   0  0  0  0  0
    3.0078    5.6039    0.0624 C   0  0  0  0  0
    3.5025   -1.2508    0.7235 H   0  0  0  0  0
    4.7003   -0.2105   -0.0651 H   0  0  0  0  0
    2.9730    0.0657   -0.3385 H   0  0  0  0  0
    4.4004    0.3750    2.3652 H   0  0  0  0  0
    2.6857    0.6379    2.0897 H   0  0  0  0  0
    1.9495    2.9052    0.7766 H   0  0  0  0  0
    6.8985    5.1195    0.1832 H   0  0  0  0  0
    5.6692    5.6000   -1.6969 H   0  0  0  0  0
    6.9287    7.5445   -1.0618 H   0  0  0  0  0
    5.4733    8.0591   -1.8984 H   0  0  0  0  0
    4.3699    8.6275    0.2383 H   0  0  0  0  0
    5.9446    9.4193    0.1211 H   0  0  0  0  0
    5.8281    9.7064    2.5587 H   0  0  0  0  0
    6.6593    4.8328    3.0185 H   0  0  0  0  0
    7.0489    6.9676    5.7835 H   0  0  0  0  0
    6.3557    9.7858    4.7538 H   0  0  0  0  0
    3.4501    7.0545   -1.3156 H   0  0  0  0  0
    1.9890    5.4171   -0.2928 H   0  0  0  0  0
    2.9468    6.3298    0.8812 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5 21  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 28  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL44414

>  <PubChem CID>
10851849

>  <Formula>
C17H19NO2S

>  <Molecular Weight>
301.404000

>  <IUPAC Name>


>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC2=C(S1)C3C(CCC4=CC(=C(C=C34)O)O)NC2

>  <Isomeric SMILES>
CCC1=CC2=C(S1)[C@@H]3[C@H](CCC4=CC(=C(C=C34)O)O)NC2

>  <InChI Std. ID>
InChI=1S/C17H19NO2S/c1-2-11-5-10-8-18-13-4-3-9-6-14(19)15(20)7-12(9)16(13)17(10)21-11/h5-7,13,16,18-20H,2-4,8H2,1H3/t13-,16-/m0/s1

>  <InChI Key>
LBZXCIYZKGQQCJ-BBRMVZONSA-N

