0 B17R2.1933 CC=1NC(=O)C(=CC1c2cc[n]cc2)C#N Amb18131261 [0,0,0,0,0,0|0,0,0]=0 1 B17R2.1933 CC=1NC(=O)C(=CC1c2cc[n]cc2)C#N Amb19959215 [0,0,0,0,0,0|0,0,0]=0 2 B17R2.1933 CC=1NC(=O)C(=CC1c2ccccc2)C#N Amb21927085 [0,0,0,0,0,0|1,0,0]=1 3 B17R2.1933 Cc1[n]c(N)c(C#N)[n]c1-c2ccccc2 Amb22479553 [0,0,0,0,0,0|3,0,1]=4 4 B17R2.1933 Cc1[n]c(O)c(cc1-c2ccccc2)C#N Amb22370839 [0,0,0,0,0,0|1,0,2]=3 5 B17R2.1933 N#CC1=CN(c2c[n]ccc2)C(=O)NC1=O Amb21933411 [0,0,0,0,0,0|4,0,0]=4 6 B17R2.1933 N#CC1=CN(c2cc[n]cc2)C(=O)NC1=O Amb22372076 [0,0,0,0,0,0|2,0,0]=2 7 B17R2.1933 N#CC1=CN(c2cccc[n]2)C(=O)NC1=O Amb18131688 [0,0,0,0,0,0|4,0,0]=4 8 B17R2.1933 N#CC1=CN(c2ccccc2)C(=O)NC1=O Amb18131538 [0,0,0,0,0,0|3,0,0]=3 9 B17R2.1933 N#CC1=NN(c2ccccc2)C(=O)NC1=O Amb19667123 [0,0,0,0,0,0|4,0,0]=4 10 B17R2.1933 N#Cc1cc(-c2ccccc2)c(O)cc1O Amb24059832 [0,0,0,0,0,0|3,0,1]=4 11 B17R2.1933 N#Cc1cc(c2ccccc2)c(nc1Cl)C Amb2424705 [0,0,0,0,0,0|2,0,1]=3 12 B17R2.1933 N#Cc1cc(c2ccncc2)c(nc1Cl)C Amb16230978 [0,0,0,0,0,0|1,0,1]=2 13 B17R2.1933 N#Cc1cn(c2ccccc2)c(=O)[nH]c1=O Amb2408798 [0,0,0,0,0,0|3,0,0]=3 14 B17R2.1933 N#Cc1nn(c2ccccc2)c(nc1=O)C Amb1988574 [0,0,0,0,0,0|3,0,1]=4 15 B16R2.27 N#Cc1ccc(c(c1)c2ccccc2)C Amb17336679 [1,0,0,0,0,0|2,0,0]=3 16 B16R2.27 N#Cc1ccc(c(c1)c2ccccc2)F Amb17337168 [1,0,0,0,0,0|3,0,0]=4 17 B16R2.309 CC=1NC(=O)C(N)=CC1c2ccccc2 Amb18653335 [1,0,0,0,0,0|1,0,1]=3 18 B16R2.2321 Cc1[n]cc(cc1C#N)-c2ccccc2 Amb18651941 [1,0,0,0,0,0|2,0,1]=4 19 B16R2.2321 Cc1ccc(cc1C#N)-c2ccccc2 Amb22469719 [1,0,0,0,0,0|3,0,0]=4 20 B16R2.2321 N#CC1=CC(=CNC1=O)c2cc[n]cc2 Amb18652572 [1,0,0,0,0,0|0,0,0]=1 21 B16R2.2321 N#CC1=CC(=CNC1=O)c2ccccc2 Amb18540761 [1,0,0,0,0,0|1,0,0]=2 22 B16R2.2321 N#Cc1cc(cnc1Cl)c2ccccc2 Amb2428094 [1,0,0,0,0,0|2,0,1]=4 23 B16R2.2321 N#Cc1cc(cnc1O)c2ccccc2 Amb1331794 [1,0,0,0,0,0|1,0,2]=4 24 B16R2.2321 NCC1=CC(=CNC1=O)c2ccccc2 Amb23580189 [1,0,0,0,0,0|1,0,2]=4 25 B16R2.2321 Nc1ccc(cc1C#N)-c2ccccc2 Amb18651930 [1,0,0,0,0,0|3,0,0]=4 26 B16R2.2321 O=C1NC=C(C=C1C=O)c2ccccc2 Amb20052839 [1,0,0,0,0,0|2,0,1]=4 27 B18R2.207 CN1C(=O)N(C=C(C#N)C1=O)c2ccccc2 Amb19667108 [0,1,0,0,0,0|3,0,0]=4 28 B18R2.1622 N#CC1=CN(c2cc(Cl)ccc2)C(=O)NC1=O Amb18666046 [0,1,0,0,0,0|3,0,0]=4 29 B18R2.1627 N#CC1=CN(c2ccc(Cl)cc2)C(=O)NC1=O Amb18666040 [0,1,0,0,0,0|3,0,0]=4 30 B18R2.1627 N#Cc1cn(c2ccc(cc2)Cl)c(=O)[nH]c1=O Amb2408789 [0,1,0,0,0,0|3,0,0]=4 31 B18R2.1629 CCC=1NC(=O)C(=CC1c2cc[n]cc2)C#N Amb22055227 [0,1,0,0,0,0|0,0,0]=1 32 B18R2.6531 CC=1NC(=O)C(=CC1c2cc[n]cc2)C(N)=O Amb19892368 [0,1,0,0,0,0|0,0,2]=3 33 B18R2.6531 CC=1NC(=O)C(=CC1c2ccccc2)C(O)=O Amb20622568 [0,1,0,0,0,0|2,0,1]=4 34 B18R2.28032 CC1=C(C#N)C(=O)NC(=O)N1c2ccccc2 Amb18659661 [0,1,0,0,0,0|3,0,0]=4 35 B18R2.28032 CC=1NC(=O)C(=C(O)C1C#N)c2ccccc2 Amb19668038 [0,1,0,0,0,0|3,0,0]=4 36 B18R2.28032 CC=1NC(=O)C(C#N)=C(C)C1c2ccccc2 Amb18659007 [0,1,0,0,0,0|1,0,0]=2 37 B18R2.28032 Cc1[n]c(Cl)c(C#N)c(C)c1-c2ccccc2 Amb22443196 [0,1,0,0,0,0|2,0,1]=4 38 B18R2.119552 Cc1ccccc1N2C=C(C#N)C(=O)NC2=O Amb18659659 [0,1,0,0,0,0|3,0,0]=4 39 B18R2.119552 N#CC1=CN(c2ccccc2Cl)C(=O)NC1=O Amb18666045 [0,1,0,0,0,0|3,0,0]=4 40 B18R2.119552 N#CC1=CN(c2ccccc2F)C(=O)NC1=O Amb18660917 [0,1,0,0,0,0|3,0,0]=4 41 B16R2.10936 Cc1oc(N)c(C#N)c1-c2ccccc2 Amb18864152 [0,0,0,0,1,0|3,0,0]=4 42 B18R2.1623 N#CC1=CN(Cc2cc[n]cc2)C(=O)NC1=O Amb21929081 [0,0,0,0,0,1|2,0,0]=3 43 B18R2.1623 N#CC1=CN(Cc2ccccc2)C(=O)NC1=O Amb18659654 [0,0,0,0,0,1|3,0,0]=4 44 B18R2.1623 N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O Amb2408783 [0,0,0,0,0,1|3,0,0]=4 45 B15R2.17 N#Cc1c[n]cc(c1)-c2c[n][n]cc2 Amb22276687 [2,0,0,0,0,0|1,0,1]=4 46 B15R2.17 N#Cc1cc([n]cc1)-c2cc[n]cc2 Amb23598769 [2,0,0,0,0,0|2,0,0]=4 47 B15R2.17 N#Cc1cc(c[n]c1)-c2cc[n]cc2 Amb18128884 [2,0,0,0,0,0|0,0,1]=3 48 B15R2.17 N#Cc1cncc(c1)c2ccccc2 Amb17335418 [2,0,0,0,0,0|1,0,1]=4 49 B15R2.17 N#Cc1nccc(c1)c2ccncc2 Amb10573583 [2,0,0,0,0,0|2,0,0]=4 50 B15R2.33 Cc1ccc(F)cc1-c2cc[n]cc2 Amb25335381 [2,0,0,0,0,0|2,0,0]=4 51 B15R2.33 Cc1ccc(I)cc1-c2cc[n]cc2 Amb24505931 [2,0,0,0,0,0|2,0,0]=4 52 B15R2.33 Cc1ccc(N)cc1-c2cc[n]cc2 Amb24378733 [2,0,0,0,0,0|1,0,1]=4 53 B15R2.94 CC1=CC(=CNC1=O)c2cc[n]cc2 Amb25752467 [2,0,0,0,0,0|0,0,1]=3 54 B15R2.94 NC1=CC(=CNC1=O)c2cc[n]c[n]2 Amb18649818 [2,0,0,0,0,0|1,0,1]=4 55 B15R2.94 NC1=CC(=CNC1=O)c2cc[n]cc2 Amb18649580 [2,0,0,0,0,0|0,0,1]=3 56 B15R2.94 NC1=CC(=CNC1=O)c2ccccc2 Amb18538522 [2,0,0,0,0,0|1,0,1]=4 57 B15R2.94 NC1=CC(=NNC1=O)c2cc[n]cc2 Amb18649816 [2,0,0,0,0,0|1,0,1]=4 58 B15R2.94 NC1=NC(=CNC1=O)c2cc[n]cc2 Amb25805392 [2,0,0,0,0,0|1,0,1]=4 59 B15R2.94 O=C1NC=C(C=C1Br)c2cc[n]cc2 Amb25268651 [2,0,0,0,0,0|1,0,0]=3 60 B15R2.94 OC1=CC(=CNC1=O)c2cc[n]cc2 Amb24402143 [2,0,0,0,0,0|1,0,0]=3 61 B15R2.389 CC=1NC(=O)C=NC1c2ccccc2 Amb24574670 [2,0,0,0,0,0|2,0,0]=4 62 B15R2.389 CC=1NC(=O)CCC1c2cc[n]cc2 Amb24375739 [2,0,0,0,0,0|0,0,2]=4 63 B15R2.389 CC=1NC(=O)CSC1c2cc[n]cc2 Amb25725927 [2,0,0,0,0,0|1,0,1]=4 64 B15R2.389 Cc1[n]c(Cl)ccc1-c2cc[n]cc2 Amb25785011 [2,0,0,0,0,0|1,0,1]=4 65 B15R2.389 Cc1[n]c(F)ccc1-c2cc[n]cc2 Amb25830522 [2,0,0,0,0,0|1,0,1]=4 66 B15R2.389 Cc1[n]c(N)ccc1-c2cc[n]cc2 Amb18129540 [2,0,0,0,0,0|1,0,1]=4 67 B15R2.389 Cc1cc(N)ccc1-c2cc[n]cc2 Amb18944466 [2,0,0,0,0,0|2,0,0]=4 68 B15R2.389 O=C1NC(=O)NC=C1c2cc[n]cc2 Amb23598760 [2,0,0,0,0,0|2,0,0]=4 69 B17R2.2800 N#Cc1ccc(c(c1)c2ccc(cc2)C)C Amb17338869 [1,1,0,0,0,0|2,0,0]=4 70 B17R2.2800 N#Cc1ccc(c(c1)c2ccc(cc2)Cl)C Amb17343988 [1,1,0,0,0,0|2,0,0]=4 71 B17R2.2800 N#Cc1ccc(c(c1)c2ccc(cc2)F)C Amb17339652 [1,1,0,0,0,0|2,0,0]=4 72 B17R2.2806 N#Cc1ccc(c(c1)c2ccccc2C)C Amb17338867 [1,1,0,0,0,0|2,0,0]=4 73 B17R2.2806 N#Cc1ccc(c(c1)c2ccccc2Cl)C Amb17343986 [1,1,0,0,0,0|2,0,0]=4 74 B17R2.2806 N#Cc1ccc(c(c1)c2ccccc2F)C Amb17339650 [1,1,0,0,0,0|2,0,0]=4 75 B17R2.2817 N#Cc1ccc(c(c1)c2cccc(c2)C)C Amb17338868 [1,1,0,0,0,0|2,0,0]=4 76 B17R2.2817 N#Cc1ccc(c(c1)c2cccc(c2)Cl)C Amb17343987 [1,1,0,0,0,0|2,0,0]=4 77 B17R2.2817 N#Cc1ccc(c(c1)c2cccc(c2)F)C Amb17339651 [1,1,0,0,0,0|2,0,0]=4 78 B17R2.18 Cc1ccc(cc1)C=2C=C(C#N)C(=O)NC2 Amb18038546 [1,1,0,0,0,0|1,0,0]=3 79 B17R2.18 N#CC1=CC(=CNC1=O)c2ccc(Br)cc2 Amb18039108 [1,1,0,0,0,0|1,0,0]=3 80 B17R2.18 N#CC1=CC(=CNC1=O)c2ccc(Cl)cc2 Amb18038664 [1,1,0,0,0,0|1,0,0]=3 81 B17R2.18 N#CC1=CC(=CNC1=O)c2ccc(F)cc2 Amb18540875 [1,1,0,0,0,0|1,0,0]=3 82 B17R2.18 N#Cc1cc(c[nH]c1=O)c2ccc(cc2)Cl Amb2424648 [1,1,0,0,0,0|1,0,0]=3 83 B17R2.107 CN1C=C(C=C(C#N)C1=O)c2cc[n]cc2 Amb18657074 [1,1,0,0,0,0|0,0,0]=2 84 B17R2.107 CN1C=C(C=C(C#N)C1=O)c2ccccc2 Amb21927141 [1,1,0,0,0,0|1,0,0]=3 85 B17R2.107 NN1C=C(C=C(C#N)C1=O)c2ccccc2 Amb19095787 [1,1,0,0,0,0|1,0,0]=3 86 B17R2.206 OC(=O)C1=CC(=CNC1=O)c2cc[n]cc2 Amb18657926 [1,1,0,0,0,0|1,0,1]=4 87 B17R2.2491 Cc1cc(ccc1)C=2C=C(C#N)C(=O)NC2 Amb18038545 [1,1,0,0,0,0|1,0,0]=3 88 B17R2.2491 N#CC1=CC(=CNC1=O)c2cc(Br)ccc2 Amb18039107 [1,1,0,0,0,0|1,0,0]=3 89 B17R2.2491 N#CC1=CC(=CNC1=O)c2cc(Cl)ccc2 Amb18038663 [1,1,0,0,0,0|1,0,0]=3 90 B17R2.10468 Cc1ccccc1C=2C=C(C#N)C(=O)NC2 Amb18038544 [1,1,0,0,0,0|1,0,0]=3 91 B17R2.10468 N#CC1=CC(=CNC1=O)c2ccccc2Cl Amb18038662 [1,1,0,0,0,0|1,0,0]=3 92 B17R2.10468 N#CC1=CC(=CNC1=O)c2ccccc2F Amb18038565 [1,1,0,0,0,0|1,0,0]=3 93 B17R2.1934 Cc1[n]c(c[s]1)C=2C=C(C#N)C(=O)NC2C Amb18661117 [0,1,0,0,1,0|2,0,0]=4 94 B19R2.1029 CC(c1cc[n]cc1)N2C=C(C#N)C(=O)NC2=O Amb24041748 [0,1,0,0,0,1|2,0,0]=4 95 B19R2.42965 CC=1NC(=O)C(C#N)=C(C)C1Cc2ccccc2 Amb19550519 [0,1,0,0,0,1|1,0,0]=3 96 B19R2.42965 CC=1NC(=S)C(C#N)=C(C)C1Cc2ccccc2 Amb19651987 [0,1,0,0,0,1|1,1,0]=4 97 B17R2.289 N#C\C(=C\c1c[nH]c2c1cccc2)\C(=O)N Amb1815789 [0,0,1,1,0,0|2,0,0]=4 98 B15R1.640 CCOC(=O)C(=Cc1cc[n]cc1)C#N Amb24077183 [0,0,1,0,1,0|1,0,1]=4 99 B15R2.1682 C[n]1cc(cc1-c2ccccc2)C#N Amb24559640 [1,0,0,0,1,0|2,0,0]=4 100 B15R2.1682 Cc1cc(c[n]1-c2ccccc2)C#N Amb23149225 [1,0,0,0,1,0|2,0,0]=4 101 B15R2.2280 N#Cc1c[nH]c(F)c1-c2ccccc2 Amb24563931 [1,0,0,0,1,0|2,0,0]=4 102 B15R2.2322 Cc1ccc(cc1-[n]2cccc2)C#N Amb18187138 [1,0,0,0,1,0|2,0,0]=4 103 B15R2.2322 N#Cc1ccc(c(c1)c2cccs2)C Amb17337434 [1,0,0,0,1,0|2,0,0]=4 104 B15R2.2248 N#Cc1cc([nH]c1Cl)-c2ccccc2 Amb25790574 [1,0,0,0,1,0|2,0,0]=4 105 B15R2.2248 Nc1[nH]c(cc1C#N)-c2ccccc2 Amb18564239 [1,0,0,0,1,0|2,0,0]=4 106 B15R2.2248 Nc1cc([s]c1C#N)-c2cc[n]cc2 Amb18279456 [1,0,0,0,1,0|2,0,0]=4 107 B15R2.2349 Cc1[nH]cc(c1C#N)-c2ccccc2 Amb25664060 [1,0,0,0,1,0|2,0,0]=4 108 B15R2.2349 N#Cc1c(N)[nH]cc1c2ccccc2 Amb2408970 [1,0,0,0,1,0|2,0,0]=4 109 B15R2.2349 N#Cc1c(N)scc1c2ccncc2 Amb1127473 [1,0,0,0,1,0|2,0,0]=4 110 B15R2.2349 Nc1occ(c1C#N)-c2cc[n]cc2 Amb25801840 [1,0,0,0,1,0|2,0,0]=4 111 B17R2.1948 CN1C(=O)C(=CC=C1c2ccccc2)C#N Amb18539572 [0,0,0,0,1,1|2,0,0]=4 112 B17R2.1948 NN1C(=O)C(=CC=C1c2cc[n]cc2)C#N Amb19095789 [0,0,0,0,1,1|2,0,0]=4 113 B17R2.3135 CC1=CNC(=O)C(C#N)=C1c2c[n]ccc2 Amb18038557 [0,0,0,0,1,1|2,0,0]=4 114 B17R2.3135 CC1=CNC(=O)C(C#N)=C1c2cc[n]cc2 Amb18038559 [0,0,0,0,1,1|0,0,0]=2 115 B17R2.3135 CC1=CNC(=O)C(C#N)=C1c2cccc[n]2 Amb18038555 [0,0,0,0,1,1|2,0,0]=4 116 B17R2.3135 CC1=CNC(=O)C(C#N)=C1c2ccccc2 Amb18038543 [0,0,0,0,1,1|1,0,0]=3 117 B17R2.3135 N#Cc1c(Cl)ncc(c1c2ccncc2)C Amb17344409 [0,0,0,0,1,1|1,0,1]=4 118 B17R2.17866 CC1=CC(=C(C#N)C(=O)N1)c2ccccc2 Amb17992970 [0,0,0,0,1,1|1,0,0]=3 119 B17R2.17866 CC1=CC(=C(C#N)C(=S)N1)c2ccccc2 Amb19749895 [0,0,0,0,1,1|1,1,0]=4 120 B17R2.17866 Cc1cc(c(C#N)c(O)[n]1)-c2cc[n]cc2 Amb18225107 [0,0,0,0,1,1|0,0,2]=4 121 B17R2.17866 N#CC1=C(NC(=O)NC1=O)c2ccccc2 Amb18372478 [0,0,0,0,1,1|2,0,0]=4 122 B17R2.17866 N#CC=1C(=O)NC(=S)NC1c2cc[n]cc2 Amb19668423 [0,0,0,0,1,1|1,0,0]=3 123 B17R2.17866 N#CC=1C(=O)NC(=S)NC1c2ccccc2 Amb17979554 [0,0,0,0,1,1|2,0,0]=4 124 B17R2.17866 N#CC=1C(=O)NC(S)=NC1c2ccccc2 Amb18001613 [0,0,0,0,1,1|2,0,0]=4 125 B17R2.17866 N#CC=1C(=O)NC([S-])=NC1c2ccccc2 Amb21972623 [0,0,0,0,1,1|2,0,0]=4 126 B17R2.17866 N#Cc1c(N)nc(cc1c2ccncc2)C Amb17339507 [0,0,0,0,1,1|1,0,1]=4 127 B19R2.1025 N#CC1=CN(CCc2cc[n]cc2)C(=O)NC1=O Amb24041751 [0,0,0,0,0,2|2,0,0]=4