0 B17R2.429189 C=C(C)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000765925_100009847449 [0,0,0,0,0,0|1,0,2]=3 1 B17R2.429189 C=C(C)CSc1ccnc2c1c(c[nH]2)C#N 62a_100000748629_100102525082 [0,0,0,0,0,0|1,1,2]=4 2 B17R2.429189 C=C(C)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000748629_100009847449 [0,0,0,0,0,0|0,1,2]=3 3 B17R2.429189 C=C(F)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000042424_100009847449 [0,0,0,0,0,0|1,1,2]=4 4 B17R2.429189 CC(C)C=Cc1cccc2c1c(c[nH]2)C#N 271570a_100016257149_100012353802 [0,0,0,0,0,0|3,0,1]=4 5 B17R2.429189 CC(C)C=Cc1ccnc2c1c(c[nH]2)C#N 271570a_100016257149_100102525082 [0,0,0,0,0,0|2,0,1]=3 6 B17R2.429189 CC(C)C=Cc1ncnc2c1c(c[nH]2)C#N 271570a_100016257149_100009847449 [0,0,0,0,0,0|1,0,1]=2 7 B17R2.429189 CC(C)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000210953_100009847449 [0,0,0,0,0,0|1,0,0]=1 8 B17R2.429189 CC(C)CSc1cccc2c1c(c[nH]2)C#N 62a_100000210624_100012353802 [0,0,0,0,0,0|2,1,0]=3 9 B17R2.429189 CC(C)CSc1cccc2c1c(n[nH]2)C#N 62a_100000210624_100010244415 [0,0,0,0,0,0|3,1,0]=4 10 B17R2.429189 CC(C)CSc1ccnc2c1c(c[nH]2)C#N 62a_100000210624_100102525082 [0,0,0,0,0,0|1,1,0]=2 11 B17R2.429189 CC(C)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000210624_100009847449 [0,0,0,0,0,0|0,1,0]=1 12 B17R2.429189 CC(C)CSc1ncnc2c1c(c[nH]2)C=O 62a_100000210624_100009849210 [0,0,0,0,0,0|1,1,1]=3 13 B17R2.429189 CC(O)C=Cc1ccnc2c1c(c[nH]2)C#N 271570a_200011019289_100102525082 [0,0,0,0,0,0|3,0,1]=4 14 B17R2.429189 CC(O)C=Cc1ncnc2c1c(c[nH]2)C#N 271570a_200011019289_100009847449 [0,0,0,0,0,0|2,0,1]=3 15 B17R2.429189 CC(O)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000210904_100009847449 [0,0,0,0,0,0|2,0,0]=2 16 B17R2.429189 CC(O)CSc1cccc2c1c(c[nH]2)C#N 62a_100011218427_100012353802 [0,0,0,0,0,0|3,1,0]=4 17 B17R2.429189 CC(O)CSc1ccnc2c1c(c[nH]2)C#N 62a_100011218427_100102525082 [0,0,0,0,0,0|2,1,0]=3 18 B17R2.429189 CC(O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100011218427_100009847449 [0,0,0,0,0,0|1,1,0]=2 19 B17R2.429189 CC(O)CSc1ncnc2c1c(c[nH]2)C=O 62a_100011218427_100009849210 [0,0,0,0,0,0|2,1,1]=4 20 B17R2.429189 CCc1c[nH]c2c1c(ncn2)C=CC(C)C 271570a_100016257149_100009876448 [0,0,0,0,0,0|2,0,2]=4 21 B17R2.429189 CCc1c[nH]c2c1c(ncn2)NCC(C)C 27a_100000210953_100009876448 [0,0,0,0,0,0|2,0,1]=3 22 B17R2.429189 CCc1c[nH]c2c1c(ncn2)NCC(C)O 27a_100000210904_100009876448 [0,0,0,0,0,0|3,0,1]=4 23 B17R2.429189 CCc1c[nH]c2c1c(ncn2)SCC(C)C 62a_100000210624_100009876448 [0,0,0,0,0,0|1,1,1]=3 24 B17R2.429189 CCc1c[nH]c2c1c(ncn2)SCC(C)O 62a_100011218427_100009876448 [0,0,0,0,0,0|2,1,1]=4 25 B17R2.429189 CCc1c[nH]c2c1c(ncn2)SC[C@@H](C)O 62a_100009817552_100009876448 [0,0,0,0,0,0|2,1,1]=4 26 B17R2.429189 C[C@@H](O)CSc1cccc2c1c(c[nH]2)C#N 62a_100009817552_100012353802 [0,0,0,0,0,0|3,1,0]=4 27 B17R2.429189 C[C@@H](O)CSc1ccnc2c1c(c[nH]2)C#N 62a_100009817552_100102525082 [0,0,0,0,0,0|2,1,0]=3 28 B17R2.429189 C[C@@H](O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100009817552_100009847449 [0,0,0,0,0,0|1,1,0]=2 29 B17R2.429189 C[C@@H](O)CSc1ncnc2c1c(c[nH]2)C=O 62a_100009817552_100009849210 [0,0,0,0,0,0|2,1,1]=4 30 B17R2.429189 N#Cc1c[nH]c2c1c(ccn2)SCC(F)F 62a_100011934356_100102525082 [0,0,0,0,0,0|3,1,0]=4 31 B17R2.429189 N#Cc1c[nH]c2c1c(ncn2)NCC(F)F 27a_100000765723_100009847449 [0,0,0,0,0,0|3,0,0]=3 32 B17R2.429189 N#Cc1c[nH]c2c1c(ncn2)SCC(=O)N 62a_100000747473_100009847449 [0,0,0,0,0,0|2,1,1]=4 33 B17R2.429189 N#Cc1c[nH]c2c1c(ncn2)SCC(=O)[O-] 62a_100020667443_100009847449 [0,0,0,0,0,0|2,1,1]=4 34 B17R2.429189 N#Cc1c[nH]c2c1c(ncn2)SCC(F)F 62a_100011934356_100009847449 [0,0,0,0,0,0|2,1,0]=3 35 B16R2.32148 C#CCNc1ncnc2c1c(c[nH]2)C#N 27a_100000212058_100009847449 [1,0,0,0,0,0|1,0,2]=4 36 B16R2.32148 C#CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000038162_100009847449 [1,0,0,0,0,0|0,1,2]=4 37 B16R2.32148 C=CCNc1ncnc2c1c(c[nH]2)C#N 27a_100020586998_100009847449 [1,0,0,0,0,0|1,0,2]=4 38 B16R2.32148 C=CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000210623_100009847449 [1,0,0,0,0,0|0,1,2]=4 39 B16R2.32148 CCCCc1cccc2c1c(c[nH]2)C#N 271570a_100020621405_100012353802 [1,0,0,0,0,0|3,0,0]=4 40 B16R2.32148 CCCCc1ccnc2c1c(c[nH]2)C#N 271570a_100020621405_100102525082 [1,0,0,0,0,0|2,0,0]=3 41 B16R2.32148 CCCCc1ncnc2c1c(c[nH]2)C#N 271570a_100020621405_100009847449 [1,0,0,0,0,0|1,0,0]=2 42 B16R2.32148 CCCCc1ncnc2c1c(c[nH]2)CC 271570a_100020621405_100009876448 [1,0,0,0,0,0|2,0,1]=4 43 B16R2.32148 CCCSc1cccc2c1c(c[nH]2)C#N 62a_100000210303_100012353802 [1,0,0,0,0,0|2,1,0]=4 44 B16R2.32148 CCCSc1ccnc2c1c(c[nH]2)C#N 62a_100000210303_100102525082 [1,0,0,0,0,0|1,1,0]=3 45 B16R2.32148 CCCSc1ncnc2c1c(c[nH]2)C#N 62a_100000210303_100009847449 [1,0,0,0,0,0|0,1,0]=2 46 B16R2.32148 CCCSc1ncnc2c1c(c[nH]2)C=O 62a_100000210303_100009849210 [1,0,0,0,0,0|1,1,1]=4 47 B16R2.32148 CCCSc1ncnc2c1c(c[nH]2)CC 62a_100000210303_100009876448 [1,0,0,0,0,0|1,1,1]=4 48 B16R2.32148 COCSc1ccnc2c1c(c[nH]2)C#N 62a_100000766300_100102525082 [1,0,0,0,0,0|2,1,0]=4 49 B16R2.32148 COCSc1ncnc2c1c(c[nH]2)C#N 62a_100000766300_100009847449 [1,0,0,0,0,0|1,1,0]=3 50 B16R2.32148 CSCSc1ccnc2c1c(c[nH]2)C#N 62a_100011218213_100102525082 [1,0,0,0,0,0|2,1,0]=4 51 B16R2.32148 CSCSc1ncnc2c1c(c[nH]2)C#N 62a_100011218213_100009847449 [1,0,0,0,0,0|1,1,0]=3 52 B16R2.32148 N#CCSc1ncnc2c1c(c[nH]2)C#N 62a_100011215382_100009847449 [1,0,0,0,0,0|1,1,1]=4 53 B16R2.32148 N#Cc1c[nH]c2c1c(ccn2)SCCF 62a_100011217306_100102525082 [1,0,0,0,0,0|2,1,0]=4 54 B16R2.32148 N#Cc1c[nH]c2c1c(ccn2)SCCO 62a_100000211926_100102525082 [1,0,0,0,0,0|2,1,0]=4 55 B16R2.32148 N#Cc1c[nH]c2c1c(ncn2)NCCO 27a_100000210304_100009847449 [1,0,0,0,0,0|2,0,0]=3 56 B16R2.32148 N#Cc1c[nH]c2c1c(ncn2)SCC=O 62a_200015260668_100009847449 [1,0,0,0,0,0|1,1,1]=4 57 B16R2.32148 N#Cc1c[nH]c2c1c(ncn2)SCCF 62a_100011217306_100009847449 [1,0,0,0,0,0|1,1,0]=3 58 B16R2.32148 N#Cc1c[nH]c2c1c(ncn2)SCCO 62a_100000211926_100009847449 [1,0,0,0,0,0|1,1,0]=3 59 B16R2.97896 CC(C)CNc1ncnc2c1c(c[nH]2)F 27a_100000210953_100009880486 [1,0,0,0,0,0|2,0,0]=3 60 B16R2.97896 CC(C)CSc1ncnc2c1c(c[nH]2)F 62a_100000210624_100009880486 [1,0,0,0,0,0|1,1,0]=3 61 B16R2.97896 CC(O)CNc1ncnc2c1c(c[nH]2)F 27a_100000210904_100009880486 [1,0,0,0,0,0|3,0,0]=4 62 B16R2.97896 CC(O)CSc1ncnc2c1c(c[nH]2)F 62a_100011218427_100009880486 [1,0,0,0,0,0|2,1,0]=4 63 B16R2.97896 C[C@@H](O)CSc1ncnc2c1c(c[nH]2)F 62a_100009817552_100009880486 [1,0,0,0,0,0|2,1,0]=4 64 B16R2.97896 Cc1c[nH]c2c1c(ccn2)SCC(C)C 62a_100000210624_100010724702 [1,0,0,0,0,0|1,1,1]=4 65 B16R2.97896 Cc1c[nH]c2c1c(ncn2)C=CC(C)C 271570a_100016257149_100000092391 [1,0,0,0,0,0|1,0,2]=4 66 B16R2.97896 Cc1c[nH]c2c1c(ncn2)NCC(C)C 27a_100000210953_100000092391 [1,0,0,0,0,0|1,0,1]=3 67 B16R2.97896 Cc1c[nH]c2c1c(ncn2)NCC(C)O 27a_100000210904_100000092391 [1,0,0,0,0,0|2,0,1]=4 68 B16R2.97896 Cc1c[nH]c2c1c(ncn2)SCC(C)C 62a_100000210624_100000092391 [1,0,0,0,0,0|0,1,1]=3 69 B16R2.97896 Cc1c[nH]c2c1c(ncn2)SCC(C)O 62a_100011218427_100000092391 [1,0,0,0,0,0|1,1,1]=4 70 B16R2.97896 Cc1c[nH]c2c1c(ncn2)SC[C@@H](C)O 62a_100009817552_100000092391 [1,0,0,0,0,0|1,1,1]=4 71 B16R2.97896 Cc1csc2c1c(ncn2)NCC(C)C 27a_100000210953_100000040732 [1,0,0,0,0,0|2,0,1]=4 72 B16R2.97896 Cc1csc2c1c(ncn2)SCC(C)C 62a_100000210624_100000040732 [1,0,0,0,0,0|1,1,1]=4 73 B18R2.372483 CC(C)CSc1cccc2c1c(c[nH]2)CC#N 62a_100000210624_100000693483 [0,1,0,0,0,0|2,1,0]=4 74 B18R2.736234 CC(=O)c1c[nH]c2c1c(ncn2)NCC(C)C 27a_100000210953_100010365573 [0,1,0,0,0,0|2,0,1]=4 75 B18R2.736234 CC(=O)c1c[nH]c2c1c(ncn2)SCC(C)C 62a_100000210624_100010365573 [0,1,0,0,0,0|1,1,1]=4 76 B18R2.859143 C=C(C)CN(C)c1ncnc2c1c(c[nH]2)C#N 27a_100000225649_100009847449 [0,1,0,0,0,0|1,0,2]=4 77 B18R2.859143 CC(C)CC(=O)c1cccc2c1c(c[nH]2)C#N 1458a_100000086231_100000210624 [0,1,0,0,0,0|3,0,0]=4 78 B18R2.859143 CC(C)CN(C)c1ncnc2c1c(c[nH]2)C#N 27a_100000747067_100009847449 [0,1,0,0,0,0|1,0,0]=2 79 B18R2.859143 CC(C)C[C@H](N)c1cccc2c1c(c[nH]2)C#N 271570a_100015190218_100012353802 [0,1,0,0,0,0|3,0,0]=4 80 B18R2.859143 CC(C)C[C@H](N)c1ccnc2c1c(c[nH]2)C#N 271570a_100015190218_100102525082 [0,1,0,0,0,0|2,0,0]=3 81 B18R2.859143 CC(C)C[C@H](N)c1ncnc2c1c(c[nH]2)C#N 271570a_100015190218_100009847449 [0,1,0,0,0,0|1,0,0]=2 82 B18R2.859143 CC(O)CN(C)c1ncnc2c1c(c[nH]2)C#N 27a_100000227577_100009847449 [0,1,0,0,0,0|2,0,0]=3 83 B18R2.859143 CCc1c[nH]c2c1c(ncn2)N(C)CC(C)C 27a_100000747067_100009876448 [0,1,0,0,0,0|2,0,1]=4 84 B18R2.859143 CCc1c[nH]c2c1c(ncn2)[C@@H](N)CC(C)C 271570a_100015190218_100009876448 [0,1,0,0,0,0|2,0,1]=4 85 B18R2.859144 CC(=O)C(C)Sc1ncnc2c1c(c[nH]2)C#N 62a_100009814033_100009847449 [0,1,0,0,0,0|1,1,1]=4 86 B18R2.859144 CC(C)C(C)Nc1ncnc2c1c(c[nH]2)C#N 27a_100000211541_100009847449 [0,1,0,0,0,0|1,0,0]=2 87 B18R2.859144 CCc1c[nH]c2c1c(ncn2)NC(C)C(C)C 27a_100000211541_100009876448 [0,1,0,0,0,0|2,0,1]=4 88 B18R2.859146 C=CC(O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000730141_100009847449 [0,1,0,0,0,0|1,1,1]=4 89 B18R2.859146 CC(CO)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000744482_100009847449 [0,1,0,0,0,0|1,0,0]=2 90 B18R2.859146 CCC(=O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000747405_100009847449 [0,1,0,0,0,0|1,1,1]=4 91 B18R2.859146 CCC(C)CNc1ncnc2c1c(c[nH]2)C#N 27a_100020588543_100009847449 [0,1,0,0,0,0|1,0,0]=2 92 B18R2.859146 CCC(C)CSc1cccc2c1c(c[nH]2)C#N 62a_100000748023_100012353802 [0,1,0,0,0,0|2,1,0]=4 93 B18R2.859146 CCC(C)CSc1ccnc2c1c(c[nH]2)C#N 62a_100000748023_100102525082 [0,1,0,0,0,0|1,1,0]=3 94 B18R2.859146 CCC(C)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000748023_100009847449 [0,1,0,0,0,0|0,1,0]=2 95 B18R2.859146 CCC(C)CSc1ncnc2c1c(c[nH]2)C=O 62a_100000748023_100009849210 [0,1,0,0,0,0|1,1,1]=4 96 B18R2.859146 CCC(O)CNc1ncnc2c1c(c[nH]2)C#N 27a_100011218483_100009847449 [0,1,0,0,0,0|2,0,0]=3 97 B18R2.859146 CCC(O)CSc1ccnc2c1c(c[nH]2)C#N 62a_100011218378_100102525082 [0,1,0,0,0,0|2,1,0]=4 98 B18R2.859146 CCC(O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100011218378_100009847449 [0,1,0,0,0,0|1,1,0]=3 99 B18R2.859146 CC[C@H](C)CSc1cccc2c1c(c[nH]2)C#N 62a_100009816398_100012353802 [0,1,0,0,0,0|2,1,0]=4 100 B18R2.859146 CC[C@H](C)CSc1ccnc2c1c(c[nH]2)C#N 62a_100009816398_100102525082 [0,1,0,0,0,0|1,1,0]=3 101 B18R2.859146 CC[C@H](C)CSc1ncnc2c1c(c[nH]2)C#N 62a_100009816398_100009847449 [0,1,0,0,0,0|0,1,0]=2 102 B18R2.859146 CC[C@H](C)CSc1ncnc2c1c(c[nH]2)C=O 62a_100009816398_100009849210 [0,1,0,0,0,0|1,1,1]=4 103 B18R2.859146 CCc1c[nH]c2c1c(ncn2)NCC(C)CC 27a_100020588543_100009876448 [0,1,0,0,0,0|2,0,1]=4 104 B18R2.859146 CCc1c[nH]c2c1c(ncn2)NCC(C)CO 27a_100000744482_100009876448 [0,1,0,0,0,0|2,0,1]=4 105 B18R2.859146 CCc1c[nH]c2c1c(ncn2)NC[C@@H](C)OC 27a_100020591295_100009876448 [0,1,0,0,0,0|2,0,1]=4 106 B18R2.859146 CCc1c[nH]c2c1c(ncn2)SCC(C)CC 62a_100000748023_100009876448 [0,1,0,0,0,0|1,1,1]=4 107 B18R2.859146 CCc1c[nH]c2c1c(ncn2)SC[C@@H](C)CC 62a_100009816398_100009876448 [0,1,0,0,0,0|1,1,1]=4 108 B18R2.859146 CCc1c[nH]c2c1c(ncn2)SC[C@@H](C)CO 62a_100000059175_100009876448 [0,1,0,0,0,0|1,1,1]=4 109 B18R2.859146 CNC(=O)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000693194_100009847449 [0,1,0,0,0,0|2,0,1]=4 110 B18R2.859146 CNC(=O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000183359_100009847449 [0,1,0,0,0,0|1,1,1]=4 111 B18R2.859146 COC(=O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000747449_100009847449 [0,1,0,0,0,0|1,1,1]=4 112 B18R2.859146 CO[C@H](C)CNc1ncnc2c1c(c[nH]2)C#N 27a_100020591295_100009847449 [0,1,0,0,0,0|1,0,0]=2 113 B18R2.859146 C[C@@H](CO)CSc1cccc2c1c(c[nH]2)C#N 62a_100000059175_100012353802 [0,1,0,0,0,0|2,1,0]=4 114 B18R2.859146 C[C@@H](CO)CSc1ccnc2c1c(c[nH]2)C#N 62a_100000059175_100102525082 [0,1,0,0,0,0|1,1,0]=3 115 B18R2.859146 C[C@@H](CO)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000059175_100009847449 [0,1,0,0,0,0|0,1,0]=2 116 B18R2.859146 C[C@@H](CO)CSc1ncnc2c1c(c[nH]2)C=O 62a_100000059175_100009849210 [0,1,0,0,0,0|1,1,1]=4 117 B18R2.859146 N#Cc1c[nH]c2c1c(ccn2)SCC(O)CO 62a_100011219619_100102525082 [0,1,0,0,0,0|2,1,0]=4 118 B18R2.859146 N#Cc1c[nH]c2c1c(ccn2)SC[C@@H](O)CF 62a_100015614560_100102525082 [0,1,0,0,0,0|2,1,0]=4 119 B18R2.859146 N#Cc1c[nH]c2c1c(ccn2)SC[C@@H](O)CO 62a_100009815848_100102525082 [0,1,0,0,0,0|2,1,0]=4 120 B18R2.859146 N#Cc1c[nH]c2c1c(ncn2)NC[C@@H](F)CO 27a_100015665980_100009847449 [0,1,0,0,0,0|2,0,0]=3 121 B18R2.859146 N#Cc1c[nH]c2c1c(ncn2)NC[C@H](O)CO 27a_100020644852_100009847449 [0,1,0,0,0,0|2,0,0]=3 122 B18R2.859146 N#Cc1c[nH]c2c1c(ncn2)SCC(O)CO 62a_100011219619_100009847449 [0,1,0,0,0,0|1,1,0]=3 123 B18R2.859146 N#Cc1c[nH]c2c1c(ncn2)SC[C@@H](O)CF 62a_100015614560_100009847449 [0,1,0,0,0,0|1,1,0]=3 124 B18R2.859146 N#Cc1c[nH]c2c1c(ncn2)SC[C@@H](O)CO 62a_100009815848_100009847449 [0,1,0,0,0,0|1,1,0]=3 125 B18R2.2140285 CC(C)(C)C=Cc1ccnc2c1c(c[nH]2)C#N 271570a_100102527731_100102525082 [0,1,0,0,0,0|2,0,1]=4 126 B18R2.2140285 CC(C)(C)C=Cc1ncnc2c1c(c[nH]2)C#N 271570a_100102527731_100009847449 [0,1,0,0,0,0|1,0,1]=3 127 B18R2.2140285 CC(C)(C)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000743828_100009847449 [0,1,0,0,0,0|1,0,0]=2 128 B18R2.2140285 CC(C)(C)CSc1cccc2c1c(c[nH]2)C#N 62a_100011219605_100012353802 [0,1,0,0,0,0|2,1,0]=4 129 B18R2.2140285 CC(C)(C)CSc1ccnc2c1c(c[nH]2)C#N 62a_100011219605_100102525082 [0,1,0,0,0,0|1,1,0]=3 130 B18R2.2140285 CC(C)(C)CSc1ncnc2c1c(c[nH]2)C#N 62a_100011219605_100009847449 [0,1,0,0,0,0|0,1,0]=2 131 B18R2.2140285 CC(C)(C)CSc1ncnc2c1c(c[nH]2)C=O 62a_100011219605_100009849210 [0,1,0,0,0,0|1,1,1]=4 132 B18R2.2140285 CC(C)(F)CNc1ncnc2c1c(c[nH]2)C#N 27a_100020643315_100009847449 [0,1,0,0,0,0|1,0,0]=2 133 B18R2.2140285 CC(C)(F)CSc1cccc2c1c(c[nH]2)C#N 62a_100011997219_100012353802 [0,1,0,0,0,0|2,1,0]=4 134 B18R2.2140285 CC(C)(F)CSc1ccnc2c1c(c[nH]2)C#N 62a_100011997219_100102525082 [0,1,0,0,0,0|1,1,0]=3 135 B18R2.2140285 CC(C)(F)CSc1ncnc2c1c(c[nH]2)C#N 62a_100011997219_100009847449 [0,1,0,0,0,0|0,1,0]=2 136 B18R2.2140285 CC(C)(F)CSc1ncnc2c1c(c[nH]2)C=O 62a_100011997219_100009849210 [0,1,0,0,0,0|1,1,1]=4 137 B18R2.2140285 CC(C)(O)C=Cc1ccnc2c1c(c[nH]2)C#N 271570a_200016258132_100102525082 [0,1,0,0,0,0|2,0,1]=4 138 B18R2.2140285 CC(C)(O)C=Cc1ncnc2c1c(c[nH]2)C#N 271570a_200016258132_100009847449 [0,1,0,0,0,0|1,0,1]=3 139 B18R2.2140285 CC(C)(O)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000751335_100009847449 [0,1,0,0,0,0|1,0,0]=2 140 B18R2.2140285 CC(C)(O)CSc1cccc2c1c(c[nH]2)C#N 62a_100000764493_100012353802 [0,1,0,0,0,0|2,1,0]=4 141 B18R2.2140285 CC(C)(O)CSc1ccnc2c1c(c[nH]2)C#N 62a_100000764493_100102525082 [0,1,0,0,0,0|1,1,0]=3 142 B18R2.2140285 CC(C)(O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000764493_100009847449 [0,1,0,0,0,0|0,1,0]=2 143 B18R2.2140285 CC(C)(O)CSc1ncnc2c1c(c[nH]2)C=O 62a_100000764493_100009849210 [0,1,0,0,0,0|1,1,1]=4 144 B18R2.2140285 CC(F)(F)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000731000_100009847449 [0,1,0,0,0,0|2,0,0]=3 145 B18R2.2140285 CCc1c[nH]c2c1c(ncn2)NCC(C)(C)C 27a_100000743828_100009876448 [0,1,0,0,0,0|2,0,1]=4 146 B18R2.2140285 CCc1c[nH]c2c1c(ncn2)NCC(C)(C)F 27a_100020643315_100009876448 [0,1,0,0,0,0|2,0,1]=4 147 B18R2.2140285 CCc1c[nH]c2c1c(ncn2)NCC(C)(C)O 27a_100000751335_100009876448 [0,1,0,0,0,0|2,0,1]=4 148 B18R2.2140285 CCc1c[nH]c2c1c(ncn2)SCC(C)(C)C 62a_100011219605_100009876448 [0,1,0,0,0,0|1,1,1]=4 149 B18R2.2140285 CCc1c[nH]c2c1c(ncn2)SCC(C)(C)F 62a_100011997219_100009876448 [0,1,0,0,0,0|1,1,1]=4 150 B18R2.2140285 CCc1c[nH]c2c1c(ncn2)SCC(C)(C)O 62a_100000764493_100009876448 [0,1,0,0,0,0|1,1,1]=4 151 B18R2.2140285 C[N+](C)(C)CSc1ccnc2c1c(c[nH]2)C#N 62a_200000036245_100102525082 [0,1,0,0,0,0|2,1,0]=4 152 B18R2.2140285 C[N+](C)(C)CSc1ncnc2c1c(c[nH]2)C#N 62a_200000036245_100009847449 [0,1,0,0,0,0|1,1,0]=3 153 B18R2.2140285 C[Si](C)(C)C#Cc1ncnc2c1c(c[nH]2)C#N 271570a_100010171944_100009847449 [0,1,0,0,0,0|1,1,1]=4 154 B18R2.2140285 C[Si](C)(C)CNc1ncnc2c1c(c[nH]2)C#N 27a_102516607284_100009847449 [0,1,0,0,0,0|1,1,0]=3 155 B18R2.2140285 C[Si](C)(C)CSc1ccnc2c1c(c[nH]2)C#N 62a_100000037933_100102525082 [0,1,0,0,0,0|1,2,0]=4 156 B18R2.2140285 C[Si](C)(C)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000037933_100009847449 [0,1,0,0,0,0|0,2,0]=3 157 B18R2.2140285 N#Cc1c[nH]c2c1c(ncn2)NCC(F)(F)F 27a_100000717047_100009847449 [0,1,0,0,0,0|3,0,0]=4 158 B18R2.2140285 N#Cc1c[nH]c2c1c(ncn2)SCC(F)(F)F 62a_100000763148_100009847449 [0,1,0,0,0,0|2,1,0]=4 159 B18R3.1381232 N#Cc1c[nH]c2c1c(ncn2)N[C@@H]3C[C@@H]3F 27a_100015190264_100009847449 [0,0,0,1,0,0|2,0,0]=3 160 B18R3.1381232 N#Cc1c[nH]c2c1c(ncn2)N[C@@H]3C[C@H]3F 27a_100025746932_100009847449 [0,0,0,1,0,0|2,0,0]=3 161 B18R3.1381235 CC1CN(C1)c2ncnc3c2c(c[nH]3)C#N 27a_100000702820_100009847449 [0,0,0,1,0,0|1,0,0]=2 162 B18R3.1381235 CCc1c[nH]c2c1c(ncn2)N3CC(C3)C 27a_100000702820_100009876448 [0,0,0,1,0,0|2,0,1]=4 163 B18R3.1381235 N#Cc1c[nH]c2c1c(ncn2)N3CC(C3)F 27a_100000690557_100009847449 [0,0,0,1,0,0|2,0,0]=3 164 B18R3.1381235 N#Cc1c[nH]c2c1c(ncn2)N3CC(C3)O 27a_100000749847_100009847449 [0,0,0,1,0,0|2,0,0]=3 165 B18R3.1381236 CCc1c[nH]c2c1c(ncn2)NCC3CC3 27a_100000735609_100009876448 [0,0,0,1,0,0|2,0,1]=4 166 B18R3.1381236 CCc1c[nH]c2c1c(ncn2)SCC3CC3 62a_100000756562_100009876448 [0,0,0,1,0,0|1,1,1]=4 167 B18R3.1381236 N#Cc1c[nH]c2c1c(ccc2)SCC3CC3 62a_100000756562_100012353802 [0,0,0,1,0,0|2,1,0]=4 168 B18R3.1381236 N#Cc1c[nH]c2c1c(ccn2)C#CC3CC3 271570a_200009880635_100102525082 [0,0,0,1,0,0|2,0,1]=4 169 B18R3.1381236 N#Cc1c[nH]c2c1c(ccn2)C=CC3CC3 271570a_100102526188_100102525082 [0,0,0,1,0,0|2,0,1]=4 170 B18R3.1381236 N#Cc1c[nH]c2c1c(ccn2)SCC3CC3 62a_100000756562_100102525082 [0,0,0,1,0,0|1,1,0]=3 171 B18R3.1381236 N#Cc1c[nH]c2c1c(ccn2)SCC3CO3 62a_102125554688_100102525082 [0,0,0,1,0,0|2,1,0]=4 172 B18R3.1381236 N#Cc1c[nH]c2c1c(ccn2)SCC3CS3 62a_100000031435_100102525082 [0,0,0,1,0,0|2,1,0]=4 173 B18R3.1381236 N#Cc1c[nH]c2c1c(ccn2)SC[C@@H]3CO3 62a_100000745022_100102525082 [0,0,0,1,0,0|2,1,0]=4 174 B18R3.1381236 N#Cc1c[nH]c2c1c(ncn2)C#CC3CC3 271570a_200009880635_100009847449 [0,0,0,1,0,0|1,0,1]=3 175 B18R3.1381236 N#Cc1c[nH]c2c1c(ncn2)C=CC3CC3 271570a_100102526188_100009847449 [0,0,0,1,0,0|1,0,1]=3 176 B18R3.1381236 N#Cc1c[nH]c2c1c(ncn2)NCC3CC3 27a_100000735609_100009847449 [0,0,0,1,0,0|1,0,0]=2 177 B18R3.1381236 N#Cc1c[nH]c2c1c(ncn2)SCC3CC3 62a_100000756562_100009847449 [0,0,0,1,0,0|0,1,0]=2 178 B18R3.1381236 N#Cc1c[nH]c2c1c(ncn2)SCC3CO3 62a_102125554688_100009847449 [0,0,0,1,0,0|1,1,0]=3 179 B18R3.1381236 N#Cc1c[nH]c2c1c(ncn2)SCC3CS3 62a_100000031435_100009847449 [0,0,0,1,0,0|1,1,0]=3 180 B18R3.1381236 N#Cc1c[nH]c2c1c(ncn2)SC[C@@H]3CO3 62a_100000745022_100009847449 [0,0,0,1,0,0|1,1,0]=3 181 B18R3.1381236 O=Cc1c[nH]c2c1c(ncn2)SCC3CC3 62a_100000756562_100009849210 [0,0,0,1,0,0|1,1,1]=4 182 B16R2.203346 CC(=Cc1ccnc2c1c(c[nH]2)C#N)C 271570a_100102525489_100102525082 [0,0,0,0,1,0|1,0,2]=4 183 B16R2.203346 CC(=Cc1ncnc2c1c(c[nH]2)C#N)C 271570a_100102525489_100009847449 [0,0,0,0,1,0|0,0,2]=3 184 B16R2.203346 CC(C)Nc1ncnc2c1c(c[nH]2)C#N 27a_100138425928_100009847449 [0,0,0,0,1,0|1,0,0]=2 185 B16R2.203346 CC(C)Sc1cccc2c1c(c[nH]2)C#N 62a_100000210206_100012353802 [0,0,0,0,1,0|2,1,0]=4 186 B16R2.203346 CC(C)Sc1ccnc2c1c(c[nH]2)C#N 62a_100000210206_100102525082 [0,0,0,0,1,0|1,1,0]=3 187 B16R2.203346 CC(C)Sc1ncnc2c1c(c[nH]2)C#N 62a_100000210206_100009847449 [0,0,0,0,1,0|0,1,0]=2 188 B16R2.203346 CC(C)Sc1ncnc2c1c(c[nH]2)C=O 62a_100000210206_100009849210 [0,0,0,0,1,0|1,1,1]=4 189 B16R2.203346 CCc1c[nH]c2c1c(ncn2)NC(C)C 27a_100138425928_100009876448 [0,0,0,0,1,0|2,0,1]=4 190 B16R2.203346 CCc1c[nH]c2c1c(ncn2)SC(C)C 62a_100000210206_100009876448 [0,0,0,0,1,0|1,1,1]=4 191 B18R2.18288 CC(C)CNc1ccnc2c1cc(cc2)C#N 27a_100000210953_100010204249 [0,0,0,0,0,1|3,0,0]=4 192 B18R2.18288 CC(C)COc1cccc2c1nc(cc2)C#N 7a_100000036333_100000210760 [0,0,0,0,0,1|3,0,0]=4 193 B18R2.18288 CC(C)CSc1ccnc2c1cc(cc2)C#N 62a_100000210624_100010204249 [0,0,0,0,0,1|2,1,0]=4 194 B18R2.859145 C=C(C)CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000730704_100009847449 [0,0,0,0,0,1|0,1,2]=4 195 B18R2.859145 CC(=CCNc1ncnc2c1c(c[nH]2)C#N)C 27a_100000718196_100009847449 [0,0,0,0,0,1|1,0,1]=3 196 B18R2.859145 CC(=CCSc1ccnc2c1c(c[nH]2)C#N)C 62a_100000761012_100102525082 [0,0,0,0,0,1|1,1,1]=4 197 B18R2.859145 CC(=CCSc1ncnc2c1c(c[nH]2)C#N)C 62a_100000761012_100009847449 [0,0,0,0,0,1|0,1,1]=3 198 B18R2.859145 CC(=O)CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000053229_100009847449 [0,0,0,0,0,1|1,1,1]=4 199 B18R2.859145 CC(=O)OCSc1ncnc2c1c(c[nH]2)C#N 62a_100000076356_100009847449 [0,0,0,0,0,1|1,1,1]=4 200 B18R2.859145 CC(C)CC=Cc1cccc2c1c(c[nH]2)C#N 271570a_100016259101_100012353802 [0,0,0,0,0,1|3,0,0]=4 201 B18R2.859145 CC(C)CC=Cc1ccnc2c1c(c[nH]2)C#N 271570a_100016259101_100102525082 [0,0,0,0,0,1|2,0,0]=3 202 B18R2.859145 CC(C)CC=Cc1ncnc2c1c(c[nH]2)C#N 271570a_100016259101_100009847449 [0,0,0,0,0,1|1,0,0]=2 203 B18R2.859145 CC(C)CCNc1ncnc2c1c(c[nH]2)C#N 27a_100000210545_100009847449 [0,0,0,0,0,1|1,0,0]=2 204 B18R2.859145 CC(C)CCSc1cccc2c1c(c[nH]2)C#N 62a_100000210312_100012353802 [0,0,0,0,0,1|2,1,0]=4 205 B18R2.859145 CC(C)CCSc1ccnc2c1c(c[nH]2)C#N 62a_100000210312_100102525082 [0,0,0,0,0,1|1,1,0]=3 206 B18R2.859145 CC(C)CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000210312_100009847449 [0,0,0,0,0,1|0,1,0]=2 207 B18R2.859145 CC(C)CCSc1ncnc2c1c(c[nH]2)C=O 62a_100000210312_100009849210 [0,0,0,0,0,1|1,1,1]=4 208 B18R2.859145 CC(C)OCSc1cccc2c1c(c[nH]2)C#N 62a_100000709892_100012353802 [0,0,0,0,0,1|2,1,0]=4 209 B18R2.859145 CC(C)OCSc1ccnc2c1c(c[nH]2)C#N 62a_100000709892_100102525082 [0,0,0,0,0,1|1,1,0]=3 210 B18R2.859145 CC(C)OCSc1ncnc2c1c(c[nH]2)C#N 62a_100000709892_100009847449 [0,0,0,0,0,1|0,1,0]=2 211 B18R2.859145 CC(C)OCSc1ncnc2c1c(c[nH]2)C=O 62a_100000709892_100009849210 [0,0,0,0,0,1|1,1,1]=4 212 B18R2.859145 CC(O)CCNc1ncnc2c1c(c[nH]2)C#N 27a_200000755665_100009847449 [0,0,0,0,0,1|2,0,0]=3 213 B18R2.859145 CC(O)CCSc1ccnc2c1c(c[nH]2)C#N 62a_100012276601_100102525082 [0,0,0,0,0,1|2,1,0]=4 214 B18R2.859145 CC(O)CCSc1ncnc2c1c(c[nH]2)C#N 62a_100012276601_100009847449 [0,0,0,0,0,1|1,1,0]=3 215 B18R2.859145 CCc1c[nH]c2c1c(ncn2)C=CCC(C)C 271570a_100016259101_100009876448 [0,0,0,0,0,1|2,0,1]=4 216 B18R2.859145 CCc1c[nH]c2c1c(ncn2)NCCC(C)C 27a_100000210545_100009876448 [0,0,0,0,0,1|2,0,1]=4 217 B18R2.859145 CCc1c[nH]c2c1c(ncn2)SCCC(C)C 62a_100000210312_100009876448 [0,0,0,0,0,1|1,1,1]=4 218 B18R2.859145 CCc1c[nH]c2c1c(ncn2)SCOC(C)C 62a_100000709892_100009876448 [0,0,0,0,0,1|1,1,1]=4 219 B18R2.859145 CN(C)CCNc1ncnc2c1c(c[nH]2)C#N 27a_100000210585_100009847449 [0,0,0,0,0,1|2,0,0]=3 220 B15R2.1454 CCCCc1ncnc2c1c(c[nH]2)C 271570a_100020621405_100000092391 [2,0,0,0,0,0|1,0,1]=4 221 B15R2.1454 CCCSc1ncnc2c1c(c[nH]2)C 62a_100000210303_100000092391 [2,0,0,0,0,0|0,1,1]=4 222 B15R2.1454 CCCSc1ncnc2c1c(c[nH]2)F 62a_100000210303_100009880486 [2,0,0,0,0,0|1,1,0]=4 223 B15R2.11987 CC=Cc1ncnc2c1c(c[nH]2)C#N 271570a_100016259895_100009847449 [2,0,0,0,0,0|0,0,2]=4 224 B15R2.11987 CCNc1ncnc2c1c(c[nH]2)C#N 27a_100015525214_100009847449 [2,0,0,0,0,0|1,0,0]=3 225 B15R2.11987 CCSc1ccnc2c1c(c[nH]2)C#N 62a_100000210202_100102525082 [2,0,0,0,0,0|1,1,0]=4 226 B15R2.11987 CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000210202_100009847449 [2,0,0,0,0,0|0,1,0]=3 227 B15R2.11987 N#Cc1c[nH]c2c1c(ncn2)SCF 62a_100015361967_100009847449 [2,0,0,0,0,0|1,1,0]=4 228 B15R2.19753 CC(C)CNc1ncnc2c1cco2 27a_100000210953_100000094286 [2,0,0,0,0,0|2,0,0]=4 229 B15R2.19753 CC(C)CNc1ncnc2c1ccs2 27a_100000210953_100000183654 [2,0,0,0,0,0|2,0,0]=4 230 B15R2.19753 CC(C)CNc1ncnc2c1cn[nH]2 27a_100000210953_100000735611 [2,0,0,0,0,0|2,0,0]=4 231 B15R2.19753 CC(C)COc1cccc2c1cc[nH]2 34a_100000763377_100000210624 [2,0,0,0,0,0|2,0,0]=4 232 B15R2.19753 CC(C)CSc1ccnc2c1cc[nH]2 62a_100000210624_100000766882 [2,0,0,0,0,0|1,1,0]=4 233 B15R2.19753 CC(C)CSc1nccc2c1cc[nH]2 62a_100000210624_100000086534 [2,0,0,0,0,0|1,1,0]=4 234 B15R2.19753 CC(C)CSc1ncnc2c1cco2 62a_100000210624_100000094286 [2,0,0,0,0,0|1,1,0]=4 235 B15R2.19753 CC(C)CSc1ncnc2c1ccs2 62a_100000210624_100000183654 [2,0,0,0,0,0|1,1,0]=4 236 B15R2.19753 CC(C)CSc1ncnc2c1cn[nH]2 62a_100000210624_100000735611 [2,0,0,0,0,0|1,1,0]=4 237 B17R2.86762 C#CCCNc1ncnc2c1c(c[nH]2)C#N 27a_100000755551_100009847449 [1,1,0,0,0,0|1,0,1]=4 238 B17R2.86762 C#CCCSc1ncnc2c1c(c[nH]2)C#N 62a_100000688953_100009847449 [1,1,0,0,0,0|0,1,1]=4 239 B17R2.86762 C/C=C/CSc1ncnc2c1c(c[nH]2)C#N 62a_100102629194_100009847449 [1,1,0,0,0,0|0,1,1]=4 240 B17R2.86762 C=CCCNc1ncnc2c1c(c[nH]2)C#N 27a_100015191253_100009847449 [1,1,0,0,0,0|1,0,1]=4 241 B17R2.86762 C=CCCSc1ncnc2c1c(c[nH]2)C#N 62a_100000754431_100009847449 [1,1,0,0,0,0|0,1,1]=4 242 B17R2.86762 CC#CCNc1ncnc2c1c(c[nH]2)C#N 27a_100000685387_100009847449 [1,1,0,0,0,0|1,0,1]=4 243 B17R2.86762 CC#CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000748600_100009847449 [1,1,0,0,0,0|0,1,1]=4 244 B17R2.86762 CC=CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000070051_100009847449 [1,1,0,0,0,0|0,1,1]=4 245 B17R2.86762 CCCC=Cc1ccnc2c1c(c[nH]2)C#N 271570a_100016258520_100102525082 [1,1,0,0,0,0|2,0,0]=4 246 B17R2.86762 CCCC=Cc1ncnc2c1c(c[nH]2)C#N 271570a_100016258520_100009847449 [1,1,0,0,0,0|1,0,0]=3 247 B17R2.86762 CCCCNc1ncnc2c1c(c[nH]2)C#N 27a_100000102301_100009847449 [1,1,0,0,0,0|1,0,0]=3 248 B17R2.86762 CCCCSc1ccnc2c1c(c[nH]2)C#N 62a_100000210211_100102525082 [1,1,0,0,0,0|1,1,0]=4 249 B17R2.86762 CCCCSc1ncnc2c1c(c[nH]2)C#N 62a_100000210211_100009847449 [1,1,0,0,0,0|0,1,0]=3 250 B17R2.86762 CCOC=Cc1ncnc2c1c(c[nH]2)C#N 271570a_100016256518_100009847449 [1,1,0,0,0,0|1,0,1]=4 251 B17R2.86762 CCOCSc1ccnc2c1c(c[nH]2)C#N 62a_100000739092_100102525082 [1,1,0,0,0,0|1,1,0]=4 252 B17R2.86762 CCOCSc1ncnc2c1c(c[nH]2)C#N 62a_100000739092_100009847449 [1,1,0,0,0,0|0,1,0]=3 253 B17R2.86762 COCC=Cc1ncnc2c1c(c[nH]2)C#N 271570a_100016286323_100009847449 [1,1,0,0,0,0|1,0,1]=4 254 B17R2.86762 COCCNc1ncnc2c1c(c[nH]2)C#N 27a_100000209980_100009847449 [1,1,0,0,0,0|1,0,0]=3 255 B17R2.86762 COCCSc1ccnc2c1c(c[nH]2)C#N 62a_100000233755_100102525082 [1,1,0,0,0,0|1,1,0]=4 256 B17R2.86762 COCCSc1ncnc2c1c(c[nH]2)C#N 62a_100000233755_100009847449 [1,1,0,0,0,0|0,1,0]=3 257 B17R2.86762 CSCCNc1ncnc2c1c(c[nH]2)C#N 27a_100020590264_100009847449 [1,1,0,0,0,0|1,0,0]=3 258 B17R2.86762 CSCCSc1ccnc2c1c(c[nH]2)C#N 62a_100000212216_100102525082 [1,1,0,0,0,0|1,1,0]=4 259 B17R2.86762 CSCCSc1ncnc2c1c(c[nH]2)C#N 62a_100000212216_100009847449 [1,1,0,0,0,0|0,1,0]=3 260 B17R2.86762 N#CCCNc1ncnc2c1c(c[nH]2)C#N 27a_100000720768_100009847449 [1,1,0,0,0,0|1,0,1]=4 261 B17R2.86762 N#CCCSc1ncnc2c1c(c[nH]2)C#N 62a_100011215226_100009847449 [1,1,0,0,0,0|0,1,1]=4 262 B17R2.86762 N#Cc1c[nH]c2c1c(ccn2)SCCCF 62a_100011934791_100102525082 [1,1,0,0,0,0|1,1,0]=4 263 B17R2.86762 N#Cc1c[nH]c2c1c(ccn2)SCCCO 62a_100011215043_100102525082 [1,1,0,0,0,0|1,1,0]=4 264 B17R2.86762 N#Cc1c[nH]c2c1c(ncn2)NCCCF 27a_100015189416_100009847449 [1,1,0,0,0,0|1,0,0]=3 265 B17R2.86762 N#Cc1c[nH]c2c1c(ncn2)NCCCO 27a_100000182051_100009847449 [1,1,0,0,0,0|1,0,0]=3 266 B17R2.86762 N#Cc1c[nH]c2c1c(ncn2)SCCCF 62a_100011934791_100009847449 [1,1,0,0,0,0|0,1,0]=3 267 B17R2.86762 N#Cc1c[nH]c2c1c(ncn2)SCCCO 62a_100011215043_100009847449 [1,1,0,0,0,0|0,1,0]=3 268 B17R2.325128 CCCN(C)c1ncnc2c1c(c[nH]2)C#N 27a_100000747261_100009847449 [1,1,0,0,0,0|1,0,0]=3 269 B17R2.325128 CN(CCO)c1ncnc2c1c(c[nH]2)C#N 27a_100000210263_100009847449 [1,1,0,0,0,0|2,0,0]=4 270 B17R2.429383 CC(CO)Sc1ncnc2c1c(c[nH]2)C#N 62a_100012180447_100009847449 [1,1,0,0,0,0|1,1,0]=4 271 B17R2.429383 CCC(C)Sc1ccnc2c1c(c[nH]2)C#N 62a_100000758301_100102525082 [1,1,0,0,0,0|1,1,0]=4 272 B17R2.429383 CCC(C)Sc1ncnc2c1c(c[nH]2)C#N 62a_100000758301_100009847449 [1,1,0,0,0,0|0,1,0]=3 273 B17R2.429383 COC(C)Sc1ncnc2c1c(c[nH]2)C#N 62a_100009879195_100009847449 [1,1,0,0,0,0|1,1,0]=4 274 B17R2.429383 C[C@H](CF)Nc1ncnc2c1c(c[nH]2)C#N 27a_100102880703_100009847449 [1,1,0,0,0,0|2,0,0]=4 275 B17R2.429383 C[C@H](CO)Nc1ncnc2c1c(c[nH]2)C#N 27a_100000737577_100009847449 [1,1,0,0,0,0|2,0,0]=4 276 B17R2.429383 C[C@H](CO)Sc1ncnc2c1c(c[nH]2)C#N 62a_100016084084_100009847449 [1,1,0,0,0,0|1,1,0]=4 277 B17R2.57658 CC(CO)CNc1ncnc2c1c(c[nH]2)F 27a_100000744482_100009880486 [1,1,0,0,0,0|2,0,0]=4 278 B17R2.57658 CCC(C)CNc1ncnc2c1c(c[nH]2)C 27a_100020588543_100000092391 [1,1,0,0,0,0|1,0,1]=4 279 B17R2.57658 CCC(C)CNc1ncnc2c1c(c[nH]2)F 27a_100020588543_100009880486 [1,1,0,0,0,0|2,0,0]=4 280 B17R2.57658 CCC(C)CSc1ncnc2c1c(c[nH]2)C 62a_100000748023_100000092391 [1,1,0,0,0,0|0,1,1]=4 281 B17R2.57658 CCC(C)CSc1ncnc2c1c(c[nH]2)F 62a_100000748023_100009880486 [1,1,0,0,0,0|1,1,0]=4 282 B17R2.57658 CC[C@H](C)CSc1ncnc2c1c(c[nH]2)C 62a_100009816398_100000092391 [1,1,0,0,0,0|0,1,1]=4 283 B17R2.57658 CC[C@H](C)CSc1ncnc2c1c(c[nH]2)F 62a_100009816398_100009880486 [1,1,0,0,0,0|1,1,0]=4 284 B17R2.57658 CO[C@H](C)CNc1ncnc2c1c(c[nH]2)C 27a_100020591295_100000092391 [1,1,0,0,0,0|1,0,1]=4 285 B17R2.57658 CO[C@H](C)CNc1ncnc2c1c(c[nH]2)F 27a_100020591295_100009880486 [1,1,0,0,0,0|2,0,0]=4 286 B17R2.57658 C[C@@H](CO)CSc1ncnc2c1c(c[nH]2)F 62a_100000059175_100009880486 [1,1,0,0,0,0|1,1,0]=4 287 B17R2.57658 Cc1c[nH]c2c1c(ncn2)NCC(C)CO 27a_100000744482_100000092391 [1,1,0,0,0,0|1,0,1]=4 288 B17R2.57658 Cc1c[nH]c2c1c(ncn2)SC[C@@H](C)CO 62a_100000059175_100000092391 [1,1,0,0,0,0|0,1,1]=4 289 B17R2.184948 CC(C)CN(C)c1ncnc2c1c(c[nH]2)F 27a_100000747067_100009880486 [1,1,0,0,0,0|2,0,0]=4 290 B17R2.184948 Cc1c[nH]c2c1c(ncn2)N(C)CC(C)C 27a_100000747067_100000092391 [1,1,0,0,0,0|1,0,1]=4 291 B17R2.184948 Cc1c[nH]c2c1c(ncn2)[C@@H](N)CC(C)C 271570a_100015190218_100000092391 [1,1,0,0,0,0|1,0,1]=4 292 B17R2.184949 CC(C)C(C)Nc1ncnc2c1c(c[nH]2)F 27a_100000211541_100009880486 [1,1,0,0,0,0|2,0,0]=4 293 B17R2.184949 Cc1c[nH]c2c1c(ncn2)NC(C)C(C)C 27a_100000211541_100000092391 [1,1,0,0,0,0|1,0,1]=4 294 B17R2.792112 CC(C)(C)CNc1ncnc2c1c(c[nH]2)F 27a_100000743828_100009880486 [1,1,0,0,0,0|2,0,0]=4 295 B17R2.792112 CC(C)(C)CSc1ncnc2c1c(c[nH]2)F 62a_100011219605_100009880486 [1,1,0,0,0,0|1,1,0]=4 296 B17R2.792112 CC(C)(F)CNc1ncnc2c1c(c[nH]2)F 27a_100020643315_100009880486 [1,1,0,0,0,0|2,0,0]=4 297 B17R2.792112 CC(C)(F)CSc1ncnc2c1c(c[nH]2)F 62a_100011997219_100009880486 [1,1,0,0,0,0|1,1,0]=4 298 B17R2.792112 CC(C)(O)CNc1ncnc2c1c(c[nH]2)F 27a_100000751335_100009880486 [1,1,0,0,0,0|2,0,0]=4 299 B17R2.792112 CC(C)(O)CSc1ncnc2c1c(c[nH]2)F 62a_100000764493_100009880486 [1,1,0,0,0,0|1,1,0]=4 300 B17R2.792112 Cc1c[nH]c2c1c(ncn2)NCC(C)(C)C 27a_100000743828_100000092391 [1,1,0,0,0,0|1,0,1]=4 301 B17R2.792112 Cc1c[nH]c2c1c(ncn2)NCC(C)(C)F 27a_100020643315_100000092391 [1,1,0,0,0,0|1,0,1]=4 302 B17R2.792112 Cc1c[nH]c2c1c(ncn2)NCC(C)(C)O 27a_100000751335_100000092391 [1,1,0,0,0,0|1,0,1]=4 303 B17R2.792112 Cc1c[nH]c2c1c(ncn2)SCC(C)(C)C 62a_100011219605_100000092391 [1,1,0,0,0,0|0,1,1]=4 304 B17R2.792112 Cc1c[nH]c2c1c(ncn2)SCC(C)(C)F 62a_100011997219_100000092391 [1,1,0,0,0,0|0,1,1]=4 305 B17R2.792112 Cc1c[nH]c2c1c(ncn2)SCC(C)(C)O 62a_100000764493_100000092391 [1,1,0,0,0,0|0,1,1]=4 306 B17R2.429188 CC(=C(C)c1ncnc2c1c(c[nH]2)C#N)C 271570a_200000049429_100009847449 [0,1,0,0,1,0|0,0,2]=4 307 B17R2.429188 CC(C)N(C)c1ncnc2c1c(c[nH]2)C#N 27a_200000211004_100009847449 [0,1,0,0,1,0|1,0,0]=3 308 B17R2.429382 CC(C)(C)Sc1ccnc2c1c(c[nH]2)C#N 62a_100000211941_100102525082 [0,1,0,0,1,0|1,1,0]=4 309 B17R2.429382 CC(C)(C)Sc1ncnc2c1c(c[nH]2)C#N 62a_100000211941_100009847449 [0,1,0,0,1,0|0,1,0]=3 310 B19R2.1629747 CC(C)(C)CCNc1ncnc2c1c(c[nH]2)C#N 27a_100000738805_100009847449 [0,1,0,0,0,1|1,0,0]=3 311 B19R2.1629747 CC(C)(C)CCSc1ccnc2c1c(c[nH]2)C#N 62a_100000755188_100102525082 [0,1,0,0,0,1|1,1,0]=4 312 B19R2.1629747 CC(C)(C)CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000755188_100009847449 [0,1,0,0,0,1|0,1,0]=3 313 B19R2.1629747 CC(C)(F)CCNc1ncnc2c1c(c[nH]2)C#N 27a_100016253952_100009847449 [0,1,0,0,0,1|1,0,0]=3 314 B19R2.1629747 CC(C)(O)CCNc1ncnc2c1c(c[nH]2)C#N 27a_100000707701_100009847449 [0,1,0,0,0,1|1,0,0]=3 315 B19R2.1629747 CC(C)(O)CCSc1ccnc2c1c(c[nH]2)C#N 62a_100000702414_100102525082 [0,1,0,0,0,1|1,1,0]=4 316 B19R2.1629747 CC(C)(O)CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000702414_100009847449 [0,1,0,0,0,1|0,1,0]=3 317 B19R2.1629747 C[N+](C)(C)CCNc1ncnc2c1c(c[nH]2)C#N 27a_100000106457_100009847449 [0,1,0,0,0,1|2,0,0]=4 318 B19R2.1629747 C[N+](C)(C)CCSc1ncnc2c1c(c[nH]2)C#N 62a_100000085578_100009847449 [0,1,0,0,0,1|1,1,0]=4 319 B19R2.1629747 C[Si](C)(C)CCSc1ncnc2c1c(c[nH]2)C#N 62a_200000733723_100009847449 [0,1,0,0,0,1|0,2,0]=4 320 B19R2.1629751 CC(C)CCN(C)c1ncnc2c1c(c[nH]2)C#N 27a_100000742789_100009847449 [0,1,0,0,0,1|1,0,0]=3 321 B19R2.1629751 CN(C)CCN(C)c1ncnc2c1c(c[nH]2)C#N 27a_100000225618_100009847449 [0,1,0,0,0,1|2,0,0]=4 322 B19R2.2694573 CC(CO)CCNc1ncnc2c1c(c[nH]2)C#N 27a_106354213184_100009847449 [0,1,0,0,0,1|1,0,0]=3 323 B19R2.2694573 CCC(C)CCNc1ncnc2c1c(c[nH]2)C#N 27a_100020591266_100009847449 [0,1,0,0,0,1|1,0,0]=3 324 B19R2.2694574 CC(C)C(=O)CSc1ccnc2c1c(c[nH]2)C#N 62a_100000753385_100102525082 [0,1,0,0,0,1|1,1,0]=4 325 B19R2.2694574 CC(C)C(=O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000753385_100009847449 [0,1,0,0,0,1|0,1,0]=3 326 B19R2.2694574 CC(C)C(O)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000759067_100009847449 [0,1,0,0,0,1|1,0,0]=3 327 B19R2.2694574 CN(C)C(=O)CCc1ncnc2c1c(c[nH]2)C#N 271570a_200010232142_100009847449 [0,1,0,0,0,1|2,0,0]=4 328 B19R2.2694574 CN(C)C(=O)CNc1ncnc2c1c(c[nH]2)C#N 27a_100015183351_100009847449 [0,1,0,0,0,1|2,0,0]=4 329 B19R2.2694574 CN(C)C(=O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000692301_100009847449 [0,1,0,0,0,1|1,1,0]=4 330 B19R2.2694607 CC(C)CC(C)Nc1ncnc2c1c(c[nH]2)C#N 27a_100000692259_100009847449 [0,1,0,0,0,1|1,0,0]=3 331 B19R2.2694607 CC(C)CC(C)Sc1ccnc2c1c(c[nH]2)C#N 62a_100000731052_100102525082 [0,1,0,0,0,1|1,1,0]=4 332 B19R2.2694607 CC(C)CC(C)Sc1ncnc2c1c(c[nH]2)C#N 62a_100000731052_100009847449 [0,1,0,0,0,1|0,1,0]=3 333 B19R2.2694607 CC(CN(C)C)Nc1ncnc2c1c(c[nH]2)C#N 27a_100016992788_100009847449 [0,1,0,0,0,1|2,0,0]=4 334 B19R2.2694607 CC(CN(C)C)Sc1ncnc2c1c(c[nH]2)C#N 62a_100020606517_100009847449 [0,1,0,0,0,1|1,1,0]=4 335 B19R2.1629748 CCN(CC(C)C)c1ncnc2c1c(c[nH]2)C#N 27a_100000738554_100009847449 [0,2,0,0,0,0|1,0,0]=3 336 B19R2.1629748 CCN(C[C@H](C)O)c1ncnc2c1c(c[nH]2)C#N 27a_100000729506_100009847449 [0,2,0,0,0,0|2,0,0]=4 337 B19R2.1629752 CC(C)C(C)N(C)c1ncnc2c1c(c[nH]2)C#N 27a_100000228512_100009847449 [0,2,0,0,0,0|1,0,0]=3 338 B19R2.2694583 CN(CC(C)(C)C)c1ncnc2c1c(c[nH]2)C#N 27a_100000742839_100009847449 [0,2,0,0,0,0|1,0,0]=3 339 B19R2.2694583 CN(CC(C)(C)O)c1ncnc2c1c(c[nH]2)C#N 27a_100000755907_100009847449 [0,2,0,0,0,0|1,0,0]=3 340 B19R2.2694583 CN(C[Si](C)(C)C)c1ncnc2c1c(c[nH]2)C#N 27a_200020589227_100009847449 [0,2,0,0,0,0|1,1,0]=4 341 B19R2.2694584 CCC(C)CN(C)c1ncnc2c1c(c[nH]2)C#N 27a_100000753921_100009847449 [0,2,0,0,0,0|1,0,0]=3 342 B19R2.2694584 CN(CC(O)CO)c1ncnc2c1c(c[nH]2)C#N 27a_100011216503_100009847449 [0,2,0,0,0,0|2,0,0]=4 343 B19R2.2694609 CC(C)[C@H](CO)Nc1ncnc2c1c(c[nH]2)C#N 27a_100011830312_100009847449 [0,2,0,0,0,0|1,0,0]=3 344 B19R2.2694609 CCC(Nc1ncnc2c1c(c[nH]2)C#N)C(C)C 27a_100000745074_100009847449 [0,2,0,0,0,0|1,0,0]=3 345 B19R2.2694609 CC[C@H](Nc1ncnc2c1c(c[nH]2)C#N)[C@@H](C)O 27a_100161114882_100009847449 [0,2,0,0,0,0|2,0,0]=4 346 B19R2.2694609 C[C@@H](O)[C@@H](CO)Nc1ncnc2c1c(c[nH]2)C#N 27a_100015196842_100009847449 [0,2,0,0,0,0|2,0,0]=4 347 B19R2.2696195 CN(C)C(C)(C)Sc1ncnc2c1c(c[nH]2)C#N 62a_217856628674_100009847449 [0,2,0,0,0,0|1,1,0]=4 348 B19R2.2696196 C[C@@H](Nc1ncnc2c1c(c[nH]2)C#N)C(C)(C)C 27a_100025703359_100009847449 [0,2,0,0,0,0|1,0,0]=3 349 B19R2.2696196 C[C@H](Nc1ncnc2c1c(c[nH]2)C#N)C(C)(C)O 27a_100025708725_100009847449 [0,2,0,0,0,0|1,0,0]=3 350 B19R2.1700360 CCCC(C)CSc1ccnc2c1c(c[nH]2)C#N 62a_100011216630_100102525082 [0,2,0,0,0,0|1,1,0]=4 351 B19R2.1700360 CCCC(C)CSc1ncnc2c1c(c[nH]2)C#N 62a_100011216630_100009847449 [0,2,0,0,0,0|0,1,0]=3 352 B19R2.1700360 COCC(O)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000756049_100009847449 [0,2,0,0,0,0|2,0,0]=4 353 B19R2.1700360 COCC(O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100011215053_100009847449 [0,2,0,0,0,0|1,1,0]=4 354 B19R2.1700360 N#CC[C@H](O)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000001066_100009847449 [0,2,0,0,0,0|1,1,0]=4 355 B19R2.2694608 CCC(CC)CNc1ncnc2c1c(c[nH]2)C#N 27a_100102946423_100009847449 [0,2,0,0,0,0|1,0,0]=3 356 B19R2.2694608 CCC(CC)CSc1ccnc2c1c(c[nH]2)C#N 62a_100011215472_100102525082 [0,2,0,0,0,0|1,1,0]=4 357 B19R2.2694608 CCC(CC)CSc1ncnc2c1c(c[nH]2)C#N 62a_100011215472_100009847449 [0,2,0,0,0,0|0,1,0]=3 358 B19R2.2694608 CCC(CNc1ncnc2c1c(c[nH]2)C#N)OC 27a_100000731041_100009847449 [0,2,0,0,0,0|1,0,0]=3 359 B19R2.2694608 COC(CSc1ccnc2c1c(c[nH]2)C#N)OC 62a_100000751394_100102525082 [0,2,0,0,0,0|1,1,0]=4 360 B19R2.2694608 COC(CSc1ncnc2c1c(c[nH]2)C#N)OC 62a_100000751394_100009847449 [0,2,0,0,0,0|0,1,0]=3 361 B19R2.7572209 C=C[Si](C)(C)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000038793_100009847449 [0,2,0,0,0,0|0,2,0]=4 362 B19R2.7572209 CC(C)(CO)CNc1ncnc2c1c(c[nH]2)C#N 27a_100020635058_100009847449 [0,2,0,0,0,0|1,0,0]=3 363 B19R2.7572209 CC(C)(CO)CSc1ccnc2c1c(c[nH]2)C#N 62a_100009813988_100102525082 [0,2,0,0,0,0|1,1,0]=4 364 B19R2.7572209 CC(C)(CO)CSc1ncnc2c1c(c[nH]2)C#N 62a_100009813988_100009847449 [0,2,0,0,0,0|0,1,0]=3 365 B19R2.7572209 COC(C)(C)CNc1ncnc2c1c(c[nH]2)C#N 27a_100000763424_100009847449 [0,2,0,0,0,0|1,0,0]=3 366 B19R2.7572209 COC(C)(C)CSc1ccnc2c1c(c[nH]2)C#N 62a_100000701081_100102525082 [0,2,0,0,0,0|1,1,0]=4 367 B19R2.7572209 COC(C)(C)CSc1ncnc2c1c(c[nH]2)C#N 62a_100000701081_100009847449 [0,2,0,0,0,0|0,1,0]=3 368 B19R2.7572209 N#Cc1c[nH]c2c1c(ncn2)NCC(F)(F)CO 27a_100000703232_100009847449 [0,2,0,0,0,0|2,0,0]=4 369 B17R2.72834 CC(C)CSc1cc2[nH]cc(c2cn1)C#N 62a_100000210624_100009867832 [0,0,1,1,0,0|1,1,0]=4 370 B17R3.627363 N#Cc1c[nH]c2c1c(ncn2)N3CCC3 27a_100000754969_100009847449 [1,0,0,1,0,0|1,0,0]=3 371 B17R3.627364 N#Cc1c[nH]c2c1c(ncn2)NC3CC3 27a_100000212008_100009847449 [1,0,0,1,0,0|1,0,0]=3 372 B17R3.274314 CC1CN(C1)c2ncnc3c2c(c[nH]3)F 27a_100000702820_100009880486 [1,0,0,1,0,0|2,0,0]=4 373 B17R3.274314 Cc1c[nH]c2c1c(ncn2)N3CC(C3)C 27a_100000702820_100000092391 [1,0,0,1,0,0|1,0,1]=4 374 B17R3.274315 Cc1c[nH]c2c1c(ncn2)NCC3CC3 27a_100000735609_100000092391 [1,0,0,1,0,0|1,0,1]=4 375 B17R3.274315 Cc1c[nH]c2c1c(ncn2)SCC3CC3 62a_100000756562_100000092391 [1,0,0,1,0,0|0,1,1]=4 376 B17R3.274315 Fc1c[nH]c2c1c(ncn2)NCC3CC3 27a_100000735609_100009880486 [1,0,0,1,0,0|2,0,0]=4 377 B17R3.274315 Fc1c[nH]c2c1c(ncn2)SCC3CC3 62a_100000756562_100009880486 [1,0,0,1,0,0|1,1,0]=4 378 B19R3.1523768 C[C@@H]1CCN(C1)c2ncnc3c2c(c[nH]3)C#N 27a_100016987628_100009847449 [0,0,0,1,0,1|1,0,0]=3 379 B19R3.1523768 N#Cc1c[nH]c2c1c(ncn2)N3CCC(C3)O 27a_100011215560_100009847449 [0,0,0,1,0,1|2,0,0]=4 380 B19R3.1523768 N#Cc1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)F 27a_100015203821_100009847449 [0,0,0,1,0,1|2,0,0]=4 381 B19R3.3575142 N#Cc1c[nH]c2c1c(ncn2)NC3CC(C3)F 27a_100016993743_100009847449 [0,0,0,1,0,1|2,0,0]=4 382 B19R3.3575142 N#Cc1c[nH]c2c1c(ncn2)N[C@H]3C[C@@H](C3)O 27a_100020629032_100009847449 [0,0,0,1,0,1|2,0,0]=4 383 B19R3.3575143 N#Cc1c[nH]c2c1c(ccn2)SCCC3CC3 62a_100000764125_100102525082 [0,0,0,1,0,1|1,1,0]=4 384 B19R3.3575143 N#Cc1c[nH]c2c1c(ncn2)NCCC3CC3 27a_100000764129_100009847449 [0,0,0,1,0,1|1,0,0]=3 385 B19R3.3575143 N#Cc1c[nH]c2c1c(ncn2)SCCC3CC3 62a_100000764125_100009847449 [0,0,0,1,0,1|0,1,0]=3 386 B19R3.3575143 N#Cc1c[nH]c2c1c(ncn2)SCCC3CO3 62a_100000732470_100009847449 [0,0,0,1,0,1|1,1,0]=4 387 B19R3.3575115 CN(CC1CC1)c2ncnc3c2c(c[nH]3)C#N 27a_100000741881_100009847449 [0,1,0,1,0,0|1,0,0]=3 388 B19R3.3580084 CC1(CN(C1)c2ncnc3c2c(c[nH]3)C#N)C 27a_100000753659_100009847449 [0,1,0,1,0,0|1,0,0]=3 389 B19R3.3580084 CC1(CN(C1)c2ncnc3c2c(c[nH]3)C#N)F 27a_100000696199_100009847449 [0,1,0,1,0,0|1,0,0]=3 390 B19R3.3580084 CC1(CN(C1)c2ncnc3c2c(c[nH]3)C#N)O 27a_100000718560_100009847449 [0,1,0,1,0,0|1,0,0]=3 391 B19R3.3580084 N#Cc1c[nH]c2c1c(ncn2)N3CC(C3)(F)F 27a_100000684464_100009847449 [0,1,0,1,0,0|2,0,0]=4 392 B19R3.3575144 CC(Nc1ncnc2c1c(c[nH]2)C#N)C3CC3 27a_100000700016_100009847449 [0,1,0,1,0,0|1,0,0]=3 393 B19R3.3580083 C[C@H]1[C@H](CN1c2ncnc3c2c(c[nH]3)C#N)O 27a_206633788156_100009847449 [0,1,0,1,0,0|2,0,0]=4 394 B19R3.3575148 N#Cc1c[nH]c2c1c(ccn2)SCC3CCC3 62a_100000763275_100102525082 [0,1,0,1,0,0|1,1,0]=4 395 B19R3.3575148 N#Cc1c[nH]c2c1c(ccn2)SCC3CCO3 62a_100000103362_100102525082 [0,1,0,1,0,0|1,1,0]=4 396 B19R3.3575148 N#Cc1c[nH]c2c1c(ccn2)SCC3COC3 62a_100010264016_100102525082 [0,1,0,1,0,0|1,1,0]=4 397 B19R3.3575148 N#Cc1c[nH]c2c1c(ncn2)NCC3CCC3 27a_100000738700_100009847449 [0,1,0,1,0,0|1,0,0]=3 398 B19R3.3575148 N#Cc1c[nH]c2c1c(ncn2)NCC3COC3 27a_100015281925_100009847449 [0,1,0,1,0,0|1,0,0]=3 399 B19R3.3575148 N#Cc1c[nH]c2c1c(ncn2)NC[C@@H]3CCO3 27a_100020831831_100009847449 [0,1,0,1,0,0|1,0,0]=3 400 B19R3.3575148 N#Cc1c[nH]c2c1c(ncn2)SCC3CCC3 62a_100000763275_100009847449 [0,1,0,1,0,0|0,1,0]=3 401 B19R3.3575148 N#Cc1c[nH]c2c1c(ncn2)SCC3CCO3 62a_100000103362_100009847449 [0,1,0,1,0,0|0,1,0]=3 402 B19R3.3575148 N#Cc1c[nH]c2c1c(ncn2)SCC3COC3 62a_100010264016_100009847449 [0,1,0,1,0,0|0,1,0]=3 403 B19R3.3580085 CCC1CN(C1)c2ncnc3c2c(c[nH]3)C#N 27a_100015205115_100009847449 [0,1,0,1,0,0|1,0,0]=3 404 B19R3.3580085 COC1CN(C1)c2ncnc3c2c(c[nH]3)C#N 27a_100000755009_100009847449 [0,1,0,1,0,0|1,0,0]=3 405 B19R3.3580085 CSC1CN(C1)c2ncnc3c2c(c[nH]3)C#N 27a_100016990038_100009847449 [0,1,0,1,0,0|1,0,0]=3 406 B19R3.3580085 N#Cc1c[nH]c2c1c(ncn2)N3CC(C3)C#N 27a_100015195279_100009847449 [0,1,0,1,0,0|1,0,1]=4 407 B19R3.3580085 N#Cc1c[nH]c2c1c(ncn2)N3CC(C3)CF 27a_100010363649_100009847449 [0,1,0,1,0,0|1,0,0]=3 408 B19R3.3580085 N#Cc1c[nH]c2c1c(ncn2)N3CC(C3)CO 27a_100016987283_100009847449 [0,1,0,1,0,0|1,0,0]=3 409 B19R3.3580087 CC1(CC1)CNc2ncnc3c2c(c[nH]3)C#N 27a_100000766693_100009847449 [0,1,0,1,0,0|1,0,0]=3 410 B19R3.3580087 CC1(CO1)CSc2ccnc3c2c(c[nH]3)C#N 62a_100000760498_100102525082 [0,1,0,1,0,0|1,1,0]=4 411 B19R3.3580087 CC1(CO1)CSc2ncnc3c2c(c[nH]3)C#N 62a_100000760498_100009847449 [0,1,0,1,0,0|0,1,0]=3 412 B19R3.3580087 N#Cc1c[nH]c2c1c(ncn2)NCC3(CC3)O 27a_100011936951_100009847449 [0,1,0,1,0,0|1,0,0]=3 413 B15R1.1180 CC(C)Oc1cc(ncn1)NCCC#N 27a_100000720768_100011443165 [0,0,1,0,1,0|0,0,2]=4 414 B15R2.49945 CC(C)Nc1ncnc2c1c(c[nH]2)F 27a_100138425928_100009880486 [1,0,0,0,1,0|2,0,0]=4 415 B15R2.49945 CC(C)Sc1ncnc2c1c(c[nH]2)F 62a_100000210206_100009880486 [1,0,0,0,1,0|1,1,0]=4 416 B15R2.49945 Cc1c[nH]c2c1c(ncn2)NC(C)C 27a_100138425928_100000092391 [1,0,0,0,1,0|1,0,1]=4 417 B15R2.49945 Cc1c[nH]c2c1c(ncn2)SC(C)C 62a_100000210206_100000092391 [1,0,0,0,1,0|0,1,1]=4 418 B15R2.91513 C=C(C)c1ncnc2c1c(c[nH]2)C#N 271570a_100000694244_100009847449 [0,0,0,0,2,0|0,0,2]=4 419 B15R2.91513 CN(C)c1ncnc2c1c(c[nH]2)C#N 27a_100102631434_100009847449 [0,0,0,0,2,0|1,0,0]=3 420 B17R2.184950 CC(C)CCNc1ncnc2c1c(c[nH]2)F 27a_100000210545_100009880486 [1,0,0,0,0,1|2,0,0]=4 421 B17R2.184950 CC(C)CCSc1ncnc2c1c(c[nH]2)F 62a_100000210312_100009880486 [1,0,0,0,0,1|1,1,0]=4 422 B17R2.184950 CC(C)OCSc1ncnc2c1c(c[nH]2)F 62a_100000709892_100009880486 [1,0,0,0,0,1|1,1,0]=4 423 B17R2.184950 Cc1c[nH]c2c1c(ncn2)C=CCC(C)C 271570a_100016259101_100000092391 [1,0,0,0,0,1|1,0,1]=4 424 B17R2.184950 Cc1c[nH]c2c1c(ncn2)NCCC(C)C 27a_100000210545_100000092391 [1,0,0,0,0,1|1,0,1]=4 425 B17R2.184950 Cc1c[nH]c2c1c(ncn2)SCCC(C)C 62a_100000210312_100000092391 [1,0,0,0,0,1|0,1,1]=4 426 B17R2.184950 Cc1c[nH]c2c1c(ncn2)SCOC(C)C 62a_100000709892_100000092391 [1,0,0,0,0,1|0,1,1]=4 427 B17R2.429292 CC(C)COc1ccc2[nH]cc(c2c1)C#N 7a_100000059741_100000210760 [0,0,0,0,1,1|1,0,0]=3 428 B17R2.429292 CC(C)CSc1ccc2[nH]cc(c2c1)C#N 62a_100000210624_100000187849 [0,0,0,0,1,1|1,1,0]=4 429 B17R2.429292 CC(C)CSc1ccc2[nH]cc(c2n1)C#N 62a_100000210624_100009888076 [0,0,0,0,1,1|1,1,0]=4 430 B17R2.429292 CC(O)COc1ccc2[nH]cc(c2c1)C#N 7a_100000059741_100011218427 [0,0,0,0,1,1|2,0,0]=4 431 B17R2.429292 C[C@@H](O)COc1ccc2[nH]cc(c2c1)C#N 7a_100000059741_100009817552 [0,0,0,0,1,1|2,0,0]=4 432 B19R2.1629750 CC(=CCCSc1ncnc2c1c(c[nH]2)C#N)C 62a_100011217483_100009847449 [0,0,0,0,0,2|0,1,1]=4 433 B19R2.1629750 CC(C)CCCNc1ncnc2c1c(c[nH]2)C#N 27a_200000737386_100009847449 [0,0,0,0,0,2|1,0,0]=3 434 B19R2.1629750 CC(C)CCCSc1ccnc2c1c(c[nH]2)C#N 62a_100011214892_100102525082 [0,0,0,0,0,2|1,1,0]=4 435 B19R2.1629750 CC(C)CCCSc1ncnc2c1c(c[nH]2)C#N 62a_100011214892_100009847449 [0,0,0,0,0,2|0,1,0]=3 436 B19R2.1629750 CC(C)OCCNc1ncnc2c1c(c[nH]2)C#N 27a_100000701111_100009847449 [0,0,0,0,0,2|1,0,0]=3 437 B19R2.1629750 CC(C)OCCSc1ccnc2c1c(c[nH]2)C#N 62a_100000211751_100102525082 [0,0,0,0,0,2|1,1,0]=4 438 B19R2.1629750 CC(C)OCCSc1ncnc2c1c(c[nH]2)C#N 62a_100000211751_100009847449 [0,0,0,0,0,2|0,1,0]=3 439 B19R2.1629750 CC(C)SCCNc1ncnc2c1c(c[nH]2)C#N 27a_100000731138_100009847449 [0,0,0,0,0,2|1,0,0]=3 440 B19R2.1629750 CC(C)SCCSc1ccnc2c1c(c[nH]2)C#N 62a_100000730970_100102525082 [0,0,0,0,0,2|1,1,0]=4 441 B19R2.1629750 CC(C)SCCSc1ncnc2c1c(c[nH]2)C#N 62a_100000730970_100009847449 [0,0,0,0,0,2|0,1,0]=3 442 B19R2.1629750 CC(O)CCCSc1ncnc2c1c(c[nH]2)C#N 62a_200000718107_100009847449 [0,0,0,0,0,2|1,1,0]=4 443 B19R2.1629750 CN(C)CCCNc1ncnc2c1c(c[nH]2)C#N 27a_102531767803_100009847449 [0,0,0,0,0,2|2,0,0]=4