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annotate test-data/out3.smi @ 2:f56492688f43 draft

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"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
author bgruening
date Fri, 06 Sep 2019 07:50:15 -0400
parents 915e9be38994
children 8b6ba267714b
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f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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1 COc1ncc(cc1c2ncc(cc2[C@@H]3CC[C@H]4[C@H](OC(=O)N34)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(F)(F)F)c6ccc(cc6C)C(=O)O CHEMBL3657536
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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2 CN1CCC[C@@]1(O)c2cccnc2 CHEMBL3544720
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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3 CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cc(cc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)C#CCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c2 CHEMBL1185865
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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4 CN1CCC[C@H]1c2ccc[n+](CCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179917
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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5 CN1C[C@@H](Cc2ccccc2)C[C@H]1c3cccnc3 CHEMBL420694
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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6 CC1CCN(C)[C@@H]1c2cccnc2 CHEMBL119019
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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7 C[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL432837
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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8 CN1C(=O)CC[C@@]1(O)c2cccnc2 CHEMBL3544599
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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9 C[C@@H]1CC[C@H](N1C)c2cccnc2 CHEMBL118038
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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10 CO[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL326597
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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11 CCCC[C@@H]1CC[C@H](N1C)c2cccnc2 CHEMBL119574
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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12 CN1[C@@H](CCC1=O)c2ccc[n+]([O-])c2 CHEMBL3544793
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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13 CN1C[C@@H](CF)C[C@H]1c2cccnc2 CHEMBL116706
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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14 CN1C[C@@H](CO)C[C@H]1c2cccnc2 CHEMBL118849
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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15 CN1C[C@@H](O)C[C@H]1c2cccnc2 CHEMBL117339
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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16 CC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL115793
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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17 CN1CCC[C@H]1c2cncc(c2)C#C CHEMBL111659
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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18 CN1CCC(CO)[C@H]1c2cccnc2 CHEMBL325426
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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19 CN1CC[C@H]2CCc3ncccc3[C@@H]12 CHEMBL281410
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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20 CN1[C@@H](CC[C@@H]1c2ccccc2)c3cccnc3 CHEMBL443018
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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21 CN1CCC[C@H]1c2ccc[n+](CCCCc3ccc(CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc3)c2 CHEMBL1182422
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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22 CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O CHEMBL3544704
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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23 CN1[C@@H](CCC1=O)c2ccc[n+](c2)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)C CHEMBL3559662
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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24 CN1CCC[C@H]1c2ccc[n+](CCCCCc3ccccc3CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 CHEMBL1182431
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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25 COC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL119227
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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26 CN1C[C@H](CO)C[C@H]1c2cccnc2 CHEMBL434607
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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27 CCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C CHEMBL1179042
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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28 CCCCCCCCCC[n+]1cccc2c1CC[C@]3(C)CCN(C)[C@]23C CHEMBL1183842
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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29 CN1[C@H](CC[C@H]1c2cccnc2)C#N CHEMBL84210
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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30 CN1C[C@@H](C[C@H]1c2cccnc2)C#N CHEMBL119352
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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31 COc1ccc(cc1c2ncc(cc2[C@@H]3CC[C@H]4[C@H](OC(=O)N34)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(F)(F)F)c6c(C)cc(cc6C)C(=O)O CHEMBL3657535
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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32 CCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1185506
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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33 CCCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1179033
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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34 CN1[C@@H](CCC1=O)c2ccc[n+](C)c2 CHEMBL3544791
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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35 CN1CCC[C@H]1c2ccc[n+](CCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179945
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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36 CN1[C@@H](CCC1=O)c2cccnc2 CHEMBL578211
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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37 CN1[C@@H](CC[C@H]1c2cccnc2)C#N CHEMBL81899
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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38 C[C@H]1CC[C@H](N1C)c2cccnc2 CHEMBL116645
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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39 CC1CN(C)[C@@H](C1C)c2cccnc2 CHEMBL334222
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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40 CSC[C@H]1C[C@H](N(C)C1)c2cccnc2 CHEMBL119144
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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41 CN1CCC[C@H]1c2cccnc2 CHEMBL3
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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42 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179025
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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43 CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12 CHEMBL277416
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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44 CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cccc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 CHEMBL1185135
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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45 COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccsc4 CHEMBL3674905
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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46 C[N+]1([O-])CCC[C@H]1c2cccnc2 CHEMBL3544718
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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47 CN1C[C@H](C[C@H]1c2cccnc2)OS(=O)(=O)C CHEMBL119186
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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48 CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3ccccc3C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2 CHEMBL1182432
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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49 CCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1185915
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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50 CN1CCC[C@H]1c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc(CCCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c3)c2 CHEMBL1182507
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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51 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179942
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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52 Cc1cncc(c1)[C@@H]2CCC[N+]2(C)[O-] CHEMBL3640778
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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53 O=S(=O)(Nc1ncns1)c2ccc3c(cccc3c2)N4CCC[C@H]4c5cccnc5 CHEMBL3692144
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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54 CCCC[C@H]1CC[C@H](N1C)c2cccnc2 CHEMBL119581
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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55 CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C CHEMBL1179038
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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56 CN1CCC[C@H]1c2ccc[n+]([BH2-]C#N)c2 CHEMBL282473
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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57 COCC1CCN(C)[C@@H]1c2cccnc2 CHEMBL119020
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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58 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1179963
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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59 CCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1185930
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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60 CN1CCC(CF)[C@H]1c2cccnc2 CHEMBL119016
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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61 CN1[C@@H](CC[C@H]1c2cccnc2)c3ccccc3 CHEMBL116998
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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62 C[N@+]1(CC[N@+]2(C)CCC[C@@H]2c3cccnc3)CCC[C@H]1c4cccnc4 CHEMBL1358826
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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63 CN1[C@@H](C[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C1=O)c3cccnc3 CHEMBL3544598
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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64 CN1C[C@@H](CC#N)C[C@H]1c2cccnc2 CHEMBL334001
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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65 OCN1[C@@H](CCC1=O)c2cccnc2 CHEMBL3544621
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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66 COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccc(C)s4 CHEMBL3679738
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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67 Clc1ccc(OC[C@@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1 CHEMBL343159
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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68 CN1CCC[C@H]1c2ccc[n+](CCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2 CHEMBL1183837
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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69 COc1ncc(cc1c2ncc(cc2[C@@H]3CC[C@H]4[C@H](OC(=O)N34)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(F)(F)F)c6c(C)cc(cc6C)C(=O)O CHEMBL3657533
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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70 CN1C[C@H](C[C@H]1c2cccnc2)OC(=O)C CHEMBL419230
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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71 CCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12 CHEMBL1179016
f56492688f43 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit d7fca21744d3c87cf173c1539c069a5c720084f3"
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72 Clc1ccc(OC[C@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1 CHEMBL442410