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  1. OChemR/anno/0_csdb_rd.smi +1 -0
  2. OChemR/anno/10_csdb_rd.smi +1 -0
  3. OChemR/anno/11_csdb_rd.smi +1 -0
  4. OChemR/anno/12_csdb_rd.smi +1 -0
  5. OChemR/anno/13_csdb_rd.smi +1 -0
  6. OChemR/anno/14_csdb_rd.smi +1 -0
  7. OChemR/anno/15_csdb_ob.smi +1 -0
  8. OChemR/anno/16_csdb_ob.smi +1 -0
  9. OChemR/anno/17_csdb_rd.smi +1 -0
  10. OChemR/anno/18_csdb_ob.smi +1 -0
  11. OChemR/anno/19_lib_fischer.smi +1 -0
  12. OChemR/anno/1_csdb_rd.smi +1 -0
  13. OChemR/anno/20_csdb_ob.smi +1 -0
  14. OChemR/anno/21_csdb_ob.smi +1 -0
  15. OChemR/anno/22_csdb_ob.smi +1 -0
  16. OChemR/anno/23_csdb_ob.smi +1 -0
  17. OChemR/anno/24_csdb_ob.smi +1 -0
  18. OChemR/anno/25_csdb_ob.smi +1 -0
  19. OChemR/anno/26_csdb_ob.smi +1 -0
  20. OChemR/anno/27_csdb_rd.smi +1 -0
  21. OChemR/anno/28_csdb_rd.smi +1 -0
  22. OChemR/anno/29_csdb_rd.smi +1 -0
  23. OChemR/anno/2_csdb_rd.smi +1 -0
  24. OChemR/anno/30_csdb_rd.smi +1 -0
  25. OChemR/anno/31_csdb_rd.smi +1 -0
  26. OChemR/anno/32_csdb_rd.smi +1 -0
  27. OChemR/anno/33_csdb_ob.smi +1 -0
  28. OChemR/anno/34_csdb_ob.smi +1 -0
  29. OChemR/anno/35_csdb_ob.smi +1 -0
  30. OChemR/anno/36_csdb_rd.smi +1 -0
  31. OChemR/anno/37_csdb_ob.smi +1 -0
  32. OChemR/anno/38_csdb_rd.smi +1 -0
  33. OChemR/anno/39_csdb_ob.smi +1 -0
  34. OChemR/anno/3_csdb_rd.smi +1 -0
  35. OChemR/anno/40_csdb_ob.smi +1 -0
  36. OChemR/anno/41_csdb_ob.smi +1 -0
  37. OChemR/anno/42_csdb_rd.smi +1 -0
  38. OChemR/anno/43_csdb_rd.smi +1 -0
  39. OChemR/anno/44_csdb_ob.smi +1 -0
  40. OChemR/anno/45_csdb_rd.smi +1 -0
  41. OChemR/anno/46_csdb_rd.smi +1 -0
  42. OChemR/anno/47_csdb_rd.smi +1 -0
  43. OChemR/anno/48_csdb_ob.smi +1 -0
  44. OChemR/anno/49_csdb_rd.smi +1 -0
  45. OChemR/anno/4_csdb_ob.smi +1 -0
  46. OChemR/anno/50_lib_fischer.smi +1 -0
  47. OChemR/anno/51_csdb_ob.smi +1 -0
  48. OChemR/anno/52_csdb_rd.smi +1 -0
  49. OChemR/anno/53_csdb_rd.smi +1 -0
  50. OChemR/anno/54_csdb_rd.smi +1 -0
OChemR/anno/0_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ Fc1ccc(CC2CCC3(CC2)OOCCCOO3)cc1
OChemR/anno/10_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ N#Cc1cc2ccccc2c2ccccc12
OChemR/anno/11_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1
OChemR/anno/12_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ NC(C[n+]1ccccc1)(P(=O)(O)O)P(=O)(O)O
OChemR/anno/13_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ C=CCN1C(=O)OC2(CCCCC2)C1(C)O
OChemR/anno/14_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CN1CCC2(CC1)c1ccccc1-c1ccccc12
OChemR/anno/15_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CC(NCc1ccncc1)C12CC3CC(CC(C3)C1)C2
OChemR/anno/16_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CCNc1nc(NC(C)C)nc(NC(C)(C)C)n1
OChemR/anno/17_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CC(C)Nc1c2ccccc2nc2ccccc12
OChemR/anno/18_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ N#C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]21C(=O)Nc1ccccc21
OChemR/anno/19_lib_fischer.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ OCC(O)C(O)C(O)C(O)C=O
OChemR/anno/1_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ C=C(C)[C@]1(O)CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1
OChemR/anno/20_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ C[C@@H](O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C(=O)C=[N+]=[N-]
OChemR/anno/21_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccc3)ccc12
OChemR/anno/22_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3N(C)CC2
OChemR/anno/23_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ N[C@@H](CSC1(c2ccccc2)c2ccccc2-c2ccccc12)C(=O)O
OChemR/anno/24_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]
OChemR/anno/25_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ Cn1cc(CN2CCCC32CCN(Cc2nccn2C)CC3)cn1
OChemR/anno/26_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CN1CCC[C@H]1C(=O)N1CC[C@@H](OCCOc2ncc(c3nc(C#N)nc4c3ccn4C)cc2C(F)(F)F)C1
OChemR/anno/27_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ N=C(N)NCCNC(=O)c1cc2c(NCCCCCN)c3c(c(NCCCCCN)c2o1)C(=O)c1ccccc1C3=O
OChemR/anno/28_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1
OChemR/anno/29_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ Clc1ccc(OCc2nn3c(CCc4nnc5sc(COc6ccc(Cl)cc6)nn45)nnc3s2)cc1
OChemR/anno/2_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ C=CS(=O)(=O)Cc1ccc2no[n+]([O-])c2c1
OChemR/anno/30_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ COc1ccc(/C(=N\NC(=O)NN)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1
OChemR/anno/31_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CN1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)c(F)c4)cc32)CC1
OChemR/anno/32_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CC(C)CC1=C(OC2(CC(C)C)C(=O)c3ccccc3-c3nc4ccccc4nc32)C(=O)c2ccccc2C1=O
OChemR/anno/33_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ C[C@@H](NS(=O)(=O)c1ccc(c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F
OChemR/anno/34_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ [BH3-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-]
OChemR/anno/35_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ COc1cc2c(cc1S(=O)(=O)c1ccc(NC(=O)c3ccc4ccccc4c3)cc1)CCN(C)CC2
OChemR/anno/36_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)c1
OChemR/anno/37_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ COc1cc2c(Nc3ccc(c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
OChemR/anno/38_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CCCCC1(C(NC(=O)c2ccccc2Cl)c2ccncc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
OChemR/anno/39_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ Cc1nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
OChemR/anno/3_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ C[C@@H]1CN(C2(C(=O)N3CCNCC3)Cc3ccccc3C2)C[C@H](C)O1
OChemR/anno/40_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CC[C@H](C)[C@@H]1NCCOc2ccccc2/C=C\CNC(=O)[C@H](COC)NC(=O)C2(CCCC2)NC1=O
OChemR/anno/41_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CC(Cc1ccc(Cl)cc1Cl)C(=O)NC1N=C(c2ccc(C(=O)N)cc2)c2ccccc2N(C)C1=O
OChemR/anno/42_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
OChemR/anno/43_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CCN(S(=O)(=O)c4ccccc4)CC3)C[C@H]2C1
OChemR/anno/44_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(C)ccc2nc1Cl
OChemR/anno/45_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ C=C1CN2CC(=C)CN(C1)CS(=O)(=O)N1CC(=C)CN(CC(=C)C1)S(=O)(=O)N1CC(=C)CN(CC(=C)C1)S(=O)(=O)C2
OChemR/anno/46_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ O=C(NNc1ccccc1)c1ccc(NC(=S)Nc2ccc(NC(=S)Nc3ccc(C(=O)NNc4ccccc4)cc3)cc2)cc1
OChemR/anno/47_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CC1(C)CCC2=C(C1=O)C(c1ccc(C3C4=C(CCC(C)(C)C4=O)OC4=C3C(=O)C(C)(C)CC4)cc1)C1=C(CCC(C)(C)C1=O)O2
OChemR/anno/48_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCOC(=O)CC(=O)OCC
OChemR/anno/49_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ O=C(OCCI)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCI)[C@H]1c1ccc(O)cc1
OChemR/anno/4_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ Nc1nc(=S)[nH]c2c1C(c1ccccc1)c1ccccc1O2
OChemR/anno/50_lib_fischer.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ OC1OC(O)C(O)C(O)C1O
OChemR/anno/51_csdb_ob.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ COc1cc(/C=C/2\CN(C)CC3=C2Nc2nc(SC)[nH]c(=O)c2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
OChemR/anno/52_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)c2ccccn2)CC1)[C@@H](C)c1c[nH]c2ccccc12
OChemR/anno/53_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ OC[C@]12C3N(Cc4ccccc4)C4[C@](CO)(C5N(Cc6ccccc6)C1[C@]3(CO)[C@@H](c1ccccc1)[C@@]45CO)[C@@H]2c1ccccc1
OChemR/anno/54_csdb_rd.smi ADDED
@@ -0,0 +1 @@
 
 
1
+ Cn1ccc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc21