0 B5R0.3 C=C(CO)CO PB20901 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 CCC(=N)NN AB56212 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.3 CCC(=O)C=O AB21438 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.3 CCC(=O)NN PB26058 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.3 COC(=O)CN AB01112 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 CSC(=N)NN AB01522 [0,0,0,0,0,0|4,0,0]=4 6 B5R0.3 CS\C(=N/N)\N AB06574 [0,0,0,0,0,0|4,0,0]=4 7 B4R0.1 B(CC)(O)O AB08033 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 C#CC(=O)N MB03070 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 C(C(=N)N)Cl AB02229 [1,0,0,0,0,0|3,0,0]=4 10 B4R0.1 C(C(=N)N)O AB12726 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 C(C(=N)N)O AB21804 [1,0,0,0,0,0|3,0,0]=4 12 B4R0.1 C=C(CBr)I MB13667 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 C=C[N+](=O)[O-] CB10433 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 CC(=N)NN AB09895 [1,0,0,0,0,0|3,0,0]=4 15 B4R0.1 CC(=O)C=O AB00820 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CC(=O)NN AB00888 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 CC(=O)NO AB01014 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 CCC(=N)N AB07703 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 C\C(=N\O)\N AB06530 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.1 C\C=C(/C)\Br AB00105 [1,0,0,0,0,0|1,0,1]=3 21 B4R0.2 C(=C\O)/C#N AB85343 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.2 C=CCCBr AB00123 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.2 C=CCCN AB14698 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.2 C=CCCO AB00288 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.1 CCCC(=N)NN AB56218 [0,1,0,0,0,0|3,0,0]=4 26 B6R0.1 CCNC(=O)C=C CB10170 [0,1,0,0,0,0|0,0,0]=1 27 B6R0.1 CCOC(=N)CCl AB60917 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.1 CCOC(=N)CO AB60920 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.1 CCOC(=O)C#N PB24520 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.1 CNC(=O)CC#N AB03253 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.1 COC(=N)CCCl AB61008 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.1 COC(=O)CC#C AB11822 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.1 COC(=O)\C=C\N AB31601 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 CC(C)C(=N)NN AB56371 [0,1,0,0,0,0|3,0,0]=4 35 B6R0.3 CC(C)C(=O)NN PB30560 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.3 CCC(C(=O)O)N AB00928 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.3 CCN(C)C(=O)Cl MB05193 [0,1,0,0,0,0|3,0,0]=4 38 B6R0.3 COC(=O)C(=N)N AB50977 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.3 C[C@@H](C(=O)OC)N AB02553 [0,1,0,0,0,0|1,0,1]=3 40 B6R1.2 C1=NC(=O)N=C1 AB01798 [0,0,0,1,0,0|2,0,1]=4 41 B6R1.2 C1C=C(CO1)I AB84905 [0,0,0,1,0,0|2,0,1]=4 42 B6R1.2 C1C=NC(=N1)Br AB11316 [0,0,0,1,0,0|3,0,0]=4 43 B6R1.2 C1C=NC(=N1)Cl AB11323 [0,0,0,1,0,0|3,0,0]=4 44 B6R1.2 C1C=NC(=N1)I AB04195 [0,0,0,1,0,0|3,0,0]=4 45 B6R1.2 C1C=NC(=N1)N AB07116 [0,0,0,1,0,0|3,0,0]=4 46 B6R1.2 C1C=NC(=N1)N AB29274 [0,0,0,1,0,0|3,0,0]=4 47 B6R1.2 C1C=NC(=N1)O AB52896 [0,0,0,1,0,0|2,0,1]=4 48 B6R1.2 C1C=NC(=N1)S AB00386 [0,0,0,1,0,0|2,1,0]=4 49 B6R1.2 C1CNCC1=O PB21807 [0,0,0,1,0,0|1,0,1]=3 50 B6R1.2 C1COCC1=O PB17440 [0,0,0,1,0,0|1,0,1]=3 51 B6R1.2 C1CONC1=O MB10654 [0,0,0,1,0,0|2,0,0]=3 52 B6R1.2 CC1=CCCO1 AB00300 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.2 CC1=CN=CC1 PB12076 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.2 CC1=CN=NC1 AB00390 [0,0,0,1,0,0|3,0,0]=4 55 B6R1.2 CC1=NC=CC1 AB12705 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.2 Cc1ccon1 AB01288 [0,0,0,1,0,0|3,0,0]=4 57 B6R1.2 c1cc(oc1)Br AB04890 [0,0,0,1,0,0|2,0,1]=4 58 B6R1.2 c1cc(sc1)N AB08372 [0,0,0,1,0,0|2,0,1]=4 59 B6R1.2 c1cnoc1N MB00706 [0,0,0,1,0,0|3,0,0]=4 60 B6R1.2 c1conc1N PB33787 [0,0,0,1,0,0|3,0,0]=4 61 B6R1.2 c1conc1O MB20248 [0,0,0,1,0,0|2,0,1]=4 62 B6R1.2 c1cscc1N MB09694 [0,0,0,1,0,0|2,0,1]=4 63 B6R1.2 c1cscc1N PB23357 [0,0,0,1,0,0|2,0,1]=4 64 B3R0.1 C(=O)NN AB00881 [2,0,0,0,0,0|2,0,0]=4 65 B3R0.1 C\C=C/I AB73504 [2,0,0,0,0,0|1,0,0]=3 66 B3R0.1 C\C=C\Br AB00109 [2,0,0,0,0,0|1,0,0]=3 67 B5R0.1 C#CCC(=O)O AB11673 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.1 C(CCl)C(=N)N AB30465 [1,1,0,0,0,0|2,0,0]=4 69 B5R0.1 C(CO)C(=N)N AB48909 [1,1,0,0,0,0|2,0,0]=4 70 B5R0.1 C(CO)[N+](=O)[O-] AB00877 [1,1,0,0,0,0|2,0,0]=4 71 B5R0.1 C=C(CCCl)I MB13669 [1,1,0,0,0,0|1,0,0]=3 72 B5R0.1 CC(=O)\C=N\O AB00206 [1,1,0,0,0,0|1,0,0]=3 73 B5R0.5 CC(C(=O)N)N AB43014 [1,1,0,0,0,0|1,0,0]=3 74 B5R0.5 CC(C)C(=N)N AB07702 [1,1,0,0,0,0|2,0,0]=4 75 B5R0.5 CC(C)C(=S)N AB32169 [1,1,0,0,0,0|1,1,0]=4 76 B5R0.5 C[C@@H](C(=O)O)Br AB03774 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.5 C[C@@H](C(=O)O)N AB02601 [1,1,0,0,0,0|1,0,0]=3 78 B5R0.2 C(\C=C\Cl)ON AB44940 [1,1,0,0,0,0|2,0,0]=4 79 B7R0.2 C\C(=C/C(=O)OC)\N AB00926 [0,2,0,0,0,0|1,0,0]=3 80 B7R0.2 C\C(=C\C(=O)C)\OC AB70394 [0,2,0,0,0,0|2,0,0]=4 81 B7R0.3 COC(=O)CCC=C AB16906 [0,2,0,0,0,0|1,0,0]=3 82 B7R0.3 COC(=O)CCCO AB65249 [0,2,0,0,0,0|1,0,1]=4 83 B7R0.5 CC(C)C(=O)CC#N AB22304 [0,2,0,0,0,0|0,0,2]=4 84 B7R0.5 CCOC(=O)C(=O)N AB00911 [0,2,0,0,0,0|1,0,0]=3 85 B7R0.5 CCOC(=O)C(=S)N PB24589 [0,2,0,0,0,0|1,0,0]=3 86 B7R0.7 CCOC(=O)C#CC AB01182 [0,2,0,0,0,0|0,0,2]=4 87 B7R0.7 CCOC(=O)C[N+]#[C-] AB00104 [0,2,0,0,0,0|0,0,2]=4 88 B7R0.7 CCOC(=O)N=C=S AB00381 [0,2,0,0,0,0|1,0,1]=4 89 B7R0.7 COCC(=O)CC#N AB63823 [0,2,0,0,0,0|0,0,2]=4 90 B7R0.10 CCC(C(=O)OC)N AB16757 [0,2,0,0,0,0|1,0,1]=4 91 B7R0.12 CC\C(=C/OC)\C#N AB77029 [0,2,0,0,0,0|1,0,1]=4 92 B7R0.14 C(=O)C(=O)C(F)(F)F AB13186 [0,2,0,0,0,0|2,0,0]=4 93 B7R0.14 CC(C)(C(=O)OC)F AB13921 [0,2,0,0,0,0|1,0,1]=4 94 B7R0.14 CC(C)(C)C(=O)C=O AB08363 [0,2,0,0,0,0|1,0,0]=3 95 B7R0.14 CC(C)(C)C(=O)CN AB29945 [0,2,0,0,0,0|1,0,1]=4 96 B5R1.2 C1C(=O)CN1 PB32275 [1,0,0,1,0,0|1,0,1]=4 97 B5R1.2 C1C(=O)CO1 PB20352 [1,0,0,1,0,0|1,0,1]=4 98 B5R1.2 C1C(=O)CS1 PB29880 [1,0,0,1,0,0|1,0,1]=4 99 B7R1.1 C1C=C(C=N1)C=O AB15013 [0,1,0,1,0,0|1,0,1]=4 100 B7R1.1 C1C=CN=C1C=O AB00388 [0,1,0,1,0,0|1,0,1]=4 101 B7R1.1 C1CC=C(C1)CBr PB30182 [0,1,0,1,0,0|1,0,1]=4 102 B7R1.1 CCC1=CN=CC1 AB31265 [0,1,0,1,0,0|1,0,0]=3 103 B7R1.1 CCC1=NN=CC1 AB65715 [0,1,0,1,0,0|1,0,1]=4 104 B7R1.1 CCn1cncn1 AB31524 [0,1,0,1,0,0|2,0,0]=4 105 B7R1.1 COc1nccs1 AB09330 [0,1,0,1,0,0|1,1,0]=4 106 B7R1.1 c1c(nco1)CCl AB71585 [0,1,0,1,0,0|2,0,0]=4 107 B7R1.1 c1c(nco1)CN PB29323 [0,1,0,1,0,0|2,0,0]=4 108 B7R1.1 c1c(nco1)CO PB29559 [0,1,0,1,0,0|2,0,0]=4 109 B7R1.1 c1c(ncs1)CCl AB10919 [0,1,0,1,0,0|2,0,0]=4 110 B7R1.1 c1c(ncs1)CN AB27866 [0,1,0,1,0,0|2,0,0]=4 111 B7R1.1 c1c(ncs1)CN PB21996 [0,1,0,1,0,0|2,0,0]=4 112 B7R1.1 c1c(ncs1)CO AB20478 [0,1,0,1,0,0|2,0,0]=4 113 B7R1.1 c1c(ocn1)CCl AB42450 [0,1,0,1,0,0|1,0,1]=4 114 B7R1.1 c1c(ocn1)CN AB30442 [0,1,0,1,0,0|1,0,1]=4 115 B7R1.1 c1c(ocn1)CO PB32681 [0,1,0,1,0,0|1,0,1]=4 116 B7R1.1 c1c(scn1)CCl AB64977 [0,1,0,1,0,0|1,1,0]=4 117 B7R1.1 c1c(scn1)CN AB27929 [0,1,0,1,0,0|1,1,0]=4 118 B7R1.1 c1c(scn1)CN PB32316 [0,1,0,1,0,0|1,1,0]=4 119 B7R1.1 c1c(scn1)CO AB20492 [0,1,0,1,0,0|1,1,0]=4 120 B7R1.1 c1cc(oc1)CCl MB06568 [0,1,0,1,0,0|1,0,1]=4 121 B7R1.1 c1cc(sc1)CN PB17027 [0,1,0,1,0,0|1,1,0]=4 122 B7R1.1 c1cc(sc1)CO PB10001 [0,1,0,1,0,0|1,1,0]=4 123 B7R1.1 c1cnoc1CN AB27950 [0,1,0,1,0,0|1,0,1]=4 124 B7R1.1 c1cnoc1CN AB27954 [0,1,0,1,0,0|1,0,1]=4 125 B7R1.1 c1cnoc1CO AB28102 [0,1,0,1,0,0|1,0,1]=4 126 B7R1.1 c1cnsc1C=O AB32448 [0,1,0,1,0,0|2,0,0]=4 127 B7R1.1 c1cnsc1CCl AB70841 [0,1,0,1,0,0|1,1,0]=4 128 B7R1.1 c1cnsc1CN AB70840 [0,1,0,1,0,0|1,1,0]=4 129 B7R1.1 c1coc(n1)CCl AB19278 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.1 c1coc(n1)CN AB19275 [0,1,0,1,0,0|1,0,1]=4 131 B7R1.1 c1coc(n1)CN AB28202 [0,1,0,1,0,0|1,0,1]=4 132 B7R1.1 c1coc(n1)CO PB27948 [0,1,0,1,0,0|1,0,1]=4 133 B7R1.1 c1conc1C=O PB26237 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.1 c1conc1CCl MB04274 [0,1,0,1,0,0|1,0,1]=4 135 B7R1.1 c1conc1CN PB24935 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.1 c1conc1CO PB15902 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.1 c1csc(n1)CCl AB42463 [0,1,0,1,0,0|1,1,0]=4 138 B7R1.1 c1csc(n1)CN MB03193 [0,1,0,1,0,0|1,1,0]=4 139 B7R1.1 c1csc(n1)CN PB20005 [0,1,0,1,0,0|1,1,0]=4 140 B7R1.1 c1cscc1C=O PB14065 [0,1,0,1,0,0|1,0,1]=4 141 B7R1.1 c1cscc1CN AB13999 [0,1,0,1,0,0|1,1,0]=4 142 B7R1.1 c1cscc1CN PB12237 [0,1,0,1,0,0|1,1,0]=4 143 B7R1.1 c1cscc1CO PB10036 [0,1,0,1,0,0|1,1,0]=4 144 B7R1.1 c1csnc1CN PB23687 [0,1,0,1,0,0|1,1,0]=4 145 B7R1.2 C1C(=CC(=O)N1)Br CB11702 [0,1,0,1,0,0|1,0,0]=3 146 B7R1.2 C1C(=O)N=C(N1)N AB60588 [0,1,0,1,0,0|2,0,0]=4 147 B7R1.2 C1C(CNC1=O)N PB17844 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.2 C1[C@@H](CNC1=O)O PB23182 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.2 C1[C@H](CNC1=O)O AB05836 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.2 C1[C@H](CNC1=O)S PB29198 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.2 CC1=NC(=O)N=C1 AB05017 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.2 CN1CCC(=O)C1 PB26542 [0,1,0,1,0,0|0,0,2]=4 153 B7R1.2 Cc1ccc(o1)Br AB64979 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.2 Cc1ccn(n1)C PB27396 [0,1,0,1,0,0|2,0,0]=4 155 B7R1.2 Cn1ccc(c1)Br AB63663 [0,1,0,1,0,0|1,0,1]=4 156 B7R1.2 Cn1ccc(n1)Br PB19136 [0,1,0,1,0,0|2,0,0]=4 157 B7R1.2 Cn1ccc(n1)I PB26365 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.2 Cn1ccc(n1)N PB12171 [0,1,0,1,0,0|2,0,0]=4 159 B7R1.3 C1CC(=O)CNC1 AB27650 [0,1,0,1,0,0|0,0,2]=4 160 B7R1.3 C1CC(=O)CNC1 PB26241 [0,1,0,1,0,0|0,0,2]=4 161 B7R1.3 C1CC(=O)COC1 PB27461 [0,1,0,1,0,0|0,0,2]=4 162 B7R1.3 C1CC(=O)CSC1 PB28980 [0,1,0,1,0,0|0,0,2]=4 163 B7R1.3 C1CNC(=O)CN1 PB23229 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.3 C1CNCCC1=O PB32095 [0,1,0,1,0,0|0,0,2]=4 165 B7R1.3 C1COC(=O)CN1 AB71646 [0,1,0,1,0,0|1,0,1]=4 166 B7R1.3 C1COCC(=O)N1 PB29100 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.3 C1COCC=C1I AB69543 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.3 C1COCCC1=O PB24536 [0,1,0,1,0,0|0,0,2]=4 169 B7R1.3 C1CSCCC1=O PB25896 [0,1,0,1,0,0|0,0,2]=4 170 B7R1.4 C1=NC=C(C1F)F AB51492 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.4 C1CNC(=O)[C@@H]1N AB64075 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.4 C1CNC(=O)[C@H]1N AB64072 [0,1,0,1,0,0|1,0,1]=4 173 B7R1.4 C1CNC(=O)[C@H]1O AB29512 [0,1,0,1,0,0|1,0,1]=4 174 B7R1.4 C1COC(=O)[C@@H]1O MB00930 [0,1,0,1,0,0|1,0,1]=4 175 B7R1.4 CC1=C(C=NC1)C PB27606 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.4 CC1C(=NC=N1)C AB09621 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.4 Cc1c(cco1)N AB71442 [0,1,0,1,0,0|1,0,1]=4 178 B7R1.4 Cc1ccsc1Br PB25943 [0,1,0,1,0,0|1,0,1]=4 179 B7R1.4 Cn1c(ccn1)N PB33809 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.4 Cn1ccnc1Br AB11315 [0,1,0,1,0,0|2,0,0]=4 181 B7R1.4 Cn1ccnc1Cl AB11324 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.4 Cn1ccnc1I PB32223 [0,1,0,1,0,0|2,0,0]=4 183 B7R1.4 Cn1ccnc1N AB59774 [0,1,0,1,0,0|2,0,0]=4 184 B7R1.4 Cn1cncc1Br AB09509 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.4 Cn1cncc1I PB12244 [0,1,0,1,0,0|2,0,0]=4 186 B7R1.8 C1CC(=O)C1CO PB37542 [0,1,0,1,0,0|0,0,2]=4 187 B7R1.22 C1CC1C(=O)C=O AB62322 [0,1,0,1,0,0|1,0,0]=3 188 B7R1.22 C1CC1C(=O)CBr AB45693 [0,1,0,1,0,0|1,0,1]=4 189 B7R1.22 C1CC1C(=O)NN PB14101 [0,1,0,1,0,0|2,0,0]=4 190 B7R1.14 C1CS(=O)(=O)N=C1 PB24505 [0,1,0,1,0,0|2,0,0]=4