
 CHEMBL1641809

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.0373    0.3381    0.7376 C   0  0  0  0  0
    2.9487    0.4127   -0.2644 N   0  0  0  0  0
    3.0855   -0.4757   -1.4705 C   0  0  0  0  0
    3.2317   -1.9591   -1.1100 C   0  0  0  0  0
    3.2549   -2.8135   -2.3805 C   0  0  0  0  0
    4.2355   -2.2873   -3.3815 C   0  0  0  0  0
    4.8977   -2.9095   -4.4345 C   0  0  0  0  0
    5.6736   -1.9006   -5.0934 C   0  0  0  0  0
    5.4720   -0.7069   -4.4074 C   0  0  0  0  0
    4.6086   -0.9636   -3.3793 N   0  0  0  0  0
    4.2398    0.0035   -2.3621 C   0  0  0  0  0
    6.0248    0.4932   -4.6739 N   0  0  0  0  0
    6.8427    0.4644   -5.7464 C   0  0  0  0  0
    7.1329   -0.6450   -6.5271 C   0  0  0  0  0
    6.5395   -1.8654   -6.2017 C   0  0  0  0  0
    7.5578    1.9855   -6.1133 Cl  0  0  0  0  0
    4.8325   -4.3530   -4.8172 C   0  0  0  0  0
    3.7772   -4.6115   -5.8583 C   0  0  0  0  0
    2.5912   -4.8199   -5.6536 O   0  0  0  0  0
    4.2555   -4.5803   -7.1196 O   0  0  0  0  0
    1.3738    0.5594    0.3846 S   0  0  0  0  0
    0.4165    0.5763   -0.6976 O   0  0  0  0  0
    1.2703   -0.3785    1.4822 O   0  0  0  0  0
    1.4203    2.2104    1.0505 C   0  0  0  0  0
    1.2366    2.4281    2.4193 C   0  0  0  0  0
    1.3102    3.7311    2.9164 C   0  0  0  0  0
    1.5609    4.7889    2.0458 C   0  0  0  0  0
    1.7364    4.5753    0.6814 C   0  0  0  0  0
    1.6637    3.2779    0.1756 C   0  0  0  0  0
    1.6371    6.0358    2.5303 F   0  0  0  0  0
    3.8416    0.9973    1.5879 H   0  0  0  0  0
    4.9787    0.6814    0.3015 H   0  0  0  0  0
    4.1659   -0.6765    1.1203 H   0  0  0  0  0
    2.1767   -0.3702   -2.0775 H   0  0  0  0  0
    4.1616   -2.1298   -0.5544 H   0  0  0  0  0
    2.4083   -2.2869   -0.4653 H   0  0  0  0  0
    3.4986   -3.8479   -2.1145 H   0  0  0  0  0
    2.2580   -2.8228   -2.8385 H   0  0  0  0  0
    5.1537    0.1855   -1.7878 H   0  0  0  0  0
    3.9628    0.9376   -2.8645 H   0  0  0  0  0
    7.8063   -0.5683   -7.3730 H   0  0  0  0  0
    6.7409   -2.7561   -6.7887 H   0  0  0  0  0
    4.6142   -4.9853   -3.9494 H   0  0  0  0  0
    5.8018   -4.6990   -5.1956 H   0  0  0  0  0
    3.4587   -4.7227   -7.6734 H   0  0  0  0  0
    1.0423    1.6002    3.0972 H   0  0  0  0  0
    1.1743    3.9302    3.9754 H   0  0  0  0  0
    1.9279    5.4181    0.0248 H   0  0  0  0  0
    1.7990    3.1002   -0.8888 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 21  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
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 15 42  1  0  0  0
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 17 44  1  0  0  0
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 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
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 28 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1641809

>  <PubChem CID>
53321785

>  <Formula>
C20H19ClFN3O4S

>  <Molecular Weight>
451.897000

>  <IUPAC Name>
2-[(8R)-2-chloro-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C1CCC2=C(C3=C(N2C1)N=C(C=C3)Cl)CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN([C@@H]1CCC2=C(C3=C(N2C1)N=C(C=C3)Cl)CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H19ClFN3O4S/c1-24(30(28,29)14-5-2-12(22)3-6-14)13-4-8-17-16(10-19(26)27)15-7-9-18(21)23-20(15)25(17)11-13/h2-3,5-7,9,13H,4,8,10-11H2,1H3,(H,26,27)/t13-/m1/s1

>  <InChI Key>
BGWMCYCHLWPGRV-CYBMUJFWSA-N

