diff test-data/out3.smi @ 0:915e9be38994 draft

planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 2e3c3c2bd7ecdc9c2968a32f91e81136e0cb3835

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out3.smi	Mon Aug 05 05:21:58 2019 -0400
@@ -0,0 +1,72 @@
+CN1CCC[C@H]1c2cccnc2
+CN1CCC[C@H]1c2ccc[n+]([BH2-]C#N)c2
+CN1CC[C@H]2CCc3ncccc3[C@@H]12
+CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12
+CN1[C@@H](CC[C@H]1c2cccnc2)C#N
+CN1[C@H](CC[C@H]1c2cccnc2)C#N
+CN1CCC[C@H]1c2cncc(c2)C#C
+CN1C[C@@H](Cc2ccccc2)C[C@H]1c3cccnc3
+C[C@@H]1CC[C@H](N1C)c2cccnc2
+C[C@H]1CC[C@H](N1C)c2cccnc2
+CC[C@H]1C[C@H](N(C)C1)c2cccnc2
+CN1C[C@@H](O)C[C@H]1c2cccnc2
+CN1CCC(CO)[C@H]1c2cccnc2
+CSC[C@H]1C[C@H](N(C)C1)c2cccnc2
+CN1C[C@H](CO)C[C@H]1c2cccnc2
+CN1C[C@@H](CC#N)C[C@H]1c2cccnc2
+CN1C[C@@H](CF)C[C@H]1c2cccnc2
+CO[C@H]1C[C@H](N(C)C1)c2cccnc2
+CN1CCC(CF)[C@H]1c2cccnc2
+CC1CCN(C)[C@@H]1c2cccnc2
+COCC1CCN(C)[C@@H]1c2cccnc2
+CN1C[C@@H](CO)C[C@H]1c2cccnc2
+CN1C[C@H](C[C@H]1c2cccnc2)OC(=O)C
+CN1C[C@@H](C[C@H]1c2cccnc2)C#N
+CC1CN(C)[C@@H](C1C)c2cccnc2
+C[C@H]1C[C@H](N(C)C1)c2cccnc2
+CN1C[C@H](C[C@H]1c2cccnc2)OS(=O)(=O)C
+COC[C@H]1C[C@H](N(C)C1)c2cccnc2
+CCCC[C@@H]1CC[C@H](N1C)c2cccnc2
+CCCC[C@H]1CC[C@H](N1C)c2cccnc2
+CN1[C@@H](CC[C@H]1c2cccnc2)c3ccccc3
+CN1[C@@H](CC[C@@H]1c2ccccc2)c3cccnc3
+Clc1ccc(OC[C@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1
+Clc1ccc(OC[C@@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1
+CN1[C@@H](CCC1=O)c2cccnc2
+CCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
+CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
+CCCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
+CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C
+CCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C
+CN1CCC[C@H]1c2ccc[n+](CCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
+CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
+CN1CCC[C@H]1c2ccc[n+](CCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
+CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
+CN1CCC[C@H]1c2ccc[n+](CCCCc3ccc(CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc3)c2
+CN1CCC[C@H]1c2ccc[n+](CCCCCc3ccccc3CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2
+CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3ccccc3C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2
+CN1CCC[C@H]1c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc(CCCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c3)c2
+CN1CCC[C@H]1c2ccc[n+](CCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2
+CCCCCCCCCC[n+]1cccc2c1CC[C@]3(C)CCN(C)[C@]23C
+CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cccc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2
+CCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
+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
+CCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
+CCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12
+C[N@+]1(CC[N@+]2(C)CCC[C@@H]2c3cccnc3)CCC[C@H]1c4cccnc4
+CN1[C@@H](C[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C1=O)c3cccnc3
+CN1C(=O)CC[C@@]1(O)c2cccnc2
+OCN1[C@@H](CCC1=O)c2cccnc2
+CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O
+C[N+]1([O-])CCC[C@H]1c2cccnc2
+CN1CCC[C@@]1(O)c2cccnc2
+CN1[C@@H](CCC1=O)c2ccc[n+](C)c2
+CN1[C@@H](CCC1=O)c2ccc[n+]([O-])c2
+CN1[C@@H](CCC1=O)c2ccc[n+](c2)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)C
+Cc1cncc(c1)[C@@H]2CCC[N+]2(C)[O-]
+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
+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
+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
+COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccsc4
+COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccc(C)s4
+O=S(=O)(Nc1ncns1)c2ccc3c(cccc3c2)N4CCC[C@H]4c5cccnc5
\ No newline at end of file