
 CHEMBL3358683

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.1840   -2.6178    1.1206 C   0  0  0  0  0
    3.6240   -1.2660    1.5987 C   0  0  0  0  0
    3.9372   -0.2550    0.6814 C   0  0  0  0  0
    4.3485    1.0124    1.1188 C   0  0  0  0  0
    4.4843    1.2449    2.4938 C   0  0  0  0  0
    4.2026    0.2345    3.4122 C   0  0  0  0  0
    3.7736   -1.0152    2.9667 C   0  0  0  0  0
    4.6304    2.1190    0.1238 C   0  0  0  0  0
    3.4161    3.0309   -0.2145 C   0  0  0  0  0
    3.8575    4.1686   -1.1538 C   0  0  0  0  0
    4.0859    3.6854   -2.5872 C   0  0  0  0  0
    2.9304    2.9837   -3.1737 N   0  0  0  0  0
    2.5157    1.8722   -2.2990 C   0  0  0  0  0
    2.2285    2.2935   -0.8559 C   0  0  0  0  0
    1.7886    3.8835   -3.4708 C   0  0  0  0  0
    2.0928    4.9396   -4.5464 C   0  0  0  0  0
    2.5633    4.3321   -5.7774 N   0  0  0  0  0
    3.0346    5.1343   -6.7935 C   0  0  0  0  0
    3.0934    6.3538   -6.7049 O   0  0  0  0  0
    3.3589    4.3804   -7.8967 N   0  0  0  0  0
    3.9007    4.8555   -9.1093 C   0  0  0  0  0
    3.8049    4.0650  -10.2721 C   0  0  0  0  0
    4.3332    4.5302  -11.4779 C   0  0  0  0  0
    4.9714    5.7246  -11.5962 N   0  0  0  0  0
    5.0567    6.4509  -10.4665 C   0  0  0  0  0
    4.5538    6.0788   -9.2331 C   0  0  0  0  0
    4.1146    3.6174  -12.5510 C   0  0  0  0  0
    3.4367    2.4885  -12.1538 C   0  0  0  0  0
    3.0721    2.5158  -10.4857 S   0  0  0  0  0
    2.9595    3.6619    0.9934 O   0  0  0  0  0
    2.7405   -2.5565    0.1209 H   0  0  0  0  0
    2.4212   -3.0331    1.7876 H   0  0  0  0  0
    4.0384   -3.3002    1.0844 H   0  0  0  0  0
    3.8484   -0.4557   -0.3843 H   0  0  0  0  0
    4.8144    2.2166    2.8574 H   0  0  0  0  0
    4.3179    0.4209    4.4768 H   0  0  0  0  0
    3.5579   -1.7945    3.6943 H   0  0  0  0  0
    5.0534    1.6702   -0.7823 H   0  0  0  0  0
    5.4340    2.7389    0.5459 H   0  0  0  0  0
    4.7724    4.6396   -0.7721 H   0  0  0  0  0
    3.1061    4.9694   -1.1433 H   0  0  0  0  0
    4.3943    4.5287   -3.2136 H   0  0  0  0  0
    4.9463    3.0053   -2.6111 H   0  0  0  0  0
    1.6335    1.3731   -2.7186 H   0  0  0  0  0
    3.3048    1.1104   -2.3107 H   0  0  0  0  0
    1.3415    2.9403   -0.8263 H   0  0  0  0  0
    1.9381    1.4202   -0.2623 H   0  0  0  0  0
    1.4182    4.3906   -2.5738 H   0  0  0  0  0
    0.9618    3.2687   -3.8509 H   0  0  0  0  0
    2.8339    5.6664   -4.1977 H   0  0  0  0  0
    1.1817    5.5008   -4.7847 H   0  0  0  0  0
    3.0638    3.4605   -5.6488 H   0  0  0  0  0
    2.9306    3.4650   -7.9262 H   0  0  0  0  0
    5.5727    7.4022  -10.5774 H   0  0  0  0  0
    4.6913    6.7444   -8.3882 H   0  0  0  0  0
    4.4398    3.7977  -13.5671 H   0  0  0  0  0
    3.1381    1.6475  -12.7647 H   0  0  0  0  0
    2.5991    2.9622    1.5684 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
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 15 16  1  0  0  0
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 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3358683

>  <PubChem CID>
86291907

>  <Formula>
C23H28N4O2S

>  <Molecular Weight>
424.563000

>  <IUPAC Name>
1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)CC2(CCN(CC2)CCNC(=O)NC3=C4C(=NC=C3)C=CS4)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)CC2(CCN(CC2)CCNC(=O)NC3=C4C(=NC=C3)C=CS4)O

>  <InChI Std. ID>
InChI=1S/C23H28N4O2S/c1-17-3-2-4-18(15-17)16-23(29)7-11-27(12-8-23)13-10-25-22(28)26-20-5-9-24-19-6-14-30-21(19)20/h2-6,9,14-15,29H,7-8,10-13,16H2,1H3,(H2,24,25,26,28)

>  <InChI Key>
CTOQRKGSJCPPJY-UHFFFAOYSA-N

