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annotate test-data/out3.smi @ 5:1ade252ebe08 draft

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"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:20:47 -0400
parents 8b6ba267714b
children a43a00845834
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5
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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1 CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O CHEMBL1448280
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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2 Cn1cccc1-c1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1 CHEMBL3486928
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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3 O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1CCCC1c1cccnc1 CHEMBL1923459
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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4 CN1CCCC1c1cccnc1.O=S(=O)(O)O CHEMBL2142095
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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5 CN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1 CHEMBL2448607
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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6 NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c2ccccc12 CHEMBL4095563
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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7 O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1c1cccnc1 CHEMBL560283
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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diff changeset
8 O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCCC4c4cccnc4)nc23)N1 CHEMBL3984229
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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9 O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@H]3c3cccnc3)cccc2c1 CHEMBL3692144
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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10 O=C(c1cc2c([nH]c1=O)CCC2)N1CCCC1c1cccnc1 CHEMBL3458802
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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11 CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1 CHEMBL158622
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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12 c1ccc(CN2CCCC2c2cccnc2)cc1 CHEMBL163552
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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13 Cc1ncsc1CCC(=O)N1CCCC1c1cccnc1 CHEMBL3476252
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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14 O=C(c1cc(-c2ccc(O)cc2)n[nH]1)N1CCCC1c1cccnc1 CHEMBL3474057
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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15 O=C(C(Nc1ccccc1F)c1cc2ccccc2s1)N1CCCC1c1cccnc1 CHEMBL2348659
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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16 OC(COc1ccccc1-c1nc2ccccc2o1)CN1CCCC1c1cccnc1 CHEMBL608832
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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17 O=C(Nc1ccccc1F)N1CCCC1c1cccnc1 CHEMBL1870182
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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18 CN1CCC[C@H]1c1cccnc1.Cl CHEMBL225057
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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19 O=C(Nc1ccccc1C(F)(F)F)N1CCCC1c1cccnc1 CHEMBL1353542
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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20 CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O CHEMBL3114538
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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21 Cc1ccc2nc(CN3CCCC3c3cccnc3)cc(O)c2c1 CHEMBL3485916
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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22 Cc1cc(N2CCCC2c2cccnc2)nc(C)n1 CHEMBL3454373
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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23 O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@@H]3c3cccnc3)cccc2c1 CHEMBL3682682
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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24 CN1CCCC1c1cccnc1 CHEMBL440464
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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25 CN1CCC[C@@H]1c1cccnc1 CHEMBL9732
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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26 Cc1cc(N(C)C)nc(N2CCCC2c2cccnc2)n1 CHEMBL3454403
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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27 CN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O CHEMBL3182465
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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28 CCCc1cc(C(=O)N2CCCC2c2cccnc2)[nH]n1 CHEMBL3486295
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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29 O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC[C@H]2c2cccnc2)cc1 CHEMBL4100810
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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30 CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C CHEMBL3114539
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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31 CCNC(=O)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1 CHEMBL4064004
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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32 Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1 CHEMBL2336227
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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33 CN1CCC[C@H]1c1cccnc1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C CHEMBL3114541
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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34 CC1=C(C(=O)N2CCCC2c2cccnc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1 CHEMBL601248
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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35 NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)nc1 CHEMBL1921840
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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36 c1cncc(C2CCCN2c2ccnc3[nH]ncc23)c1 CHEMBL4066892
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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37 CN1CCC[C@H]1c1cccnc1 CHEMBL3
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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38 CCO.CN1CCC[C@H]1c1cccnc1 CHEMBL3137669
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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39 Cc1cc(C)nc(N2CCCC2c2cccnc2)n1 CHEMBL3436596
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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40 Cc1ccc(-c2cc(C(=O)N3CCCC3c3cccnc3)[nH]n2)o1 CHEMBL3485246
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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41 NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1 CHEMBL1921841
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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42 NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1 CHEMBL1921843
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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43 NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1 CHEMBL1921842
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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44 CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O CHEMBL151515
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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45 O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1cccnc1 CHEMBL2348671
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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46 CN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O CHEMBL3989563
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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diff changeset
47 c1cncc(C2CCCN2C2c3ccccc3Oc3ccccc32)c1 CHEMBL278775
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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48 CN1CCC[C@@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O CHEMBL2062338
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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49 Cn1cc(NC(=O)N2CCCC2c2cccnc2)ccc1=O CHEMBL3453894
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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diff changeset
50 CCN1CCCC1c1cccnc1 CHEMBL163042
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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diff changeset
51 O=S(=O)(Nc1ncns1)c1ccc2c(N3CCCC3c3cccnc3)cccc2c1 CHEMBL3682681
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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52 O=C(NC1COC1)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1 CHEMBL4083992
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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53 O=CN1CCC[C@H]1c1cccnc1 CHEMBL3126024
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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diff changeset
54 Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccnc2)s1 CHEMBL1779603
1ade252ebe08 "planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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55 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C CHEMBL2338711