0 B8R1.8 c1cc(oc1)N=C=O AB53758 [1,0,0,0,0,0|1,0,1]=3 1 B8R1.8 c1coc(n1)CC=O AB57661 [1,0,0,0,0,0|1,0,1]=3 2 B8R1.8 c1coc(n1)N=C=O AB74260 [1,0,0,0,0,0|2,0,1]=4 3 B8R1.8 c1csc(n1)CC=O AB57662 [1,0,0,0,0,0|1,1,1]=4 4 B10R1.66 c1cc(sc1)\C=C\[N+](=O)[O-] PB13001 [0,1,0,0,0,0|1,1,0]=3 5 B10R1.66 c1cscc1\C=C\C(=O)Cl AB16567 [0,1,0,0,0,0|2,0,0]=3 6 B10R2.7 C1C=CN=C2C1=NC=C2 PB18523 [0,0,0,1,0,0|2,0,1]=4 7 B10R2.7 c1cc2c(cco2)nc1 PB26741 [0,0,0,1,0,0|1,0,0]=2 8 B10R2.7 c1cc2c(ccs2)nc1 PB25371 [0,0,0,1,0,0|1,1,0]=3 9 B10R2.7 c1cc2c(nc1)ncs2 MB10672 [0,0,0,1,0,0|2,1,0]=4 10 B10R2.7 c1cc2cnccn2c1 CB10529 [0,0,0,1,0,0|3,0,0]=4 11 B10R2.7 c1cc2nccn2nc1 AB42764 [0,0,0,1,0,0|3,0,0]=4 12 B10R2.7 c1ccn2c(c1)ccn2 AB48944 [0,0,0,1,0,0|3,0,0]=4 13 B10R2.7 c1ccn2cccc2c1 AB01491 [0,0,0,1,0,0|2,0,0]=3 14 B10R2.7 c1ccn2cncc2c1 AB14043 [0,0,0,1,0,0|3,0,0]=4 15 B10R2.7 c1cnc2ccnn2c1 PB20510 [0,0,0,1,0,0|3,0,0]=4 16 B10R2.7 c1cncc2c1ccs2 MB02036 [0,0,0,1,0,0|2,1,0]=4 17 B10R1.17 c1cc(cnc1)CCC=O AB57626 [0,0,0,0,0,1|1,0,2]=4 18 B10R1.17 c1ccc(cc1)CCC=O AB00823 [0,0,0,0,0,1|1,0,2]=4 19 B10R1.17 c1ccnc(c1)CCC=O AB57635 [0,0,0,0,0,1|1,0,2]=4 20 B10R1.17 c1cnc(cn1)CCC=O AB57652 [0,0,0,0,0,1|1,0,2]=4 21 B10R1.17 c1cnc(nc1)CCC=O AB57644 [0,0,0,0,0,1|1,0,2]=4 22 B10R1.17 c1cnccc1CCC=O AB49299 [0,0,0,0,0,1|1,0,2]=4 23 B10R1.17 c1cncnc1CCC=O AB57649 [0,0,0,0,0,1|1,0,2]=4 24 B7R1.1 C1C=CN=C1C=O AB00388 [2,0,0,0,0,0|1,0,1]=4 25 B7R1.1 c1c(nco1)C=O PB23292 [2,0,0,0,0,0|2,0,0]=4 26 B7R1.1 c1c(ncs1)C=O AB06592 [2,0,0,0,0,0|2,0,0]=4 27 B7R1.1 c1c(ocn1)C=O AB11283 [2,0,0,0,0,0|1,0,0]=3 28 B7R1.1 c1c(scn1)C=O AB11293 [2,0,0,0,0,0|1,1,0]=4 29 B7R1.1 c1cc(oc1)C#N AB00309 [2,0,0,0,0,0|1,0,1]=4 30 B7R1.1 c1cc(oc1)CCl MB06568 [2,0,0,0,0,0|1,0,1]=4 31 B7R1.1 c1cnsc1C=O AB32448 [2,0,0,0,0,0|1,1,0]=4 32 B7R1.1 c1coc(n1)C=O AB14413 [2,0,0,0,0,0|1,0,0]=3 33 B7R1.1 c1conc1C=O PB26237 [2,0,0,0,0,0|2,0,0]=4 34 B7R1.1 c1csc(n1)C=O PB12109 [2,0,0,0,0,0|1,1,0]=4 35 B7R1.1 c1cscc1C=O PB14065 [2,0,0,0,0,0|2,0,0]=4 36 B9R1.11 c1cc(oc1)C(=O)C=O AB04785 [1,1,0,0,0,0|0,0,0]=2 37 B9R1.11 c1cc(oc1)C(=O)C=O AB49990 [1,1,0,0,0,0|0,0,0]=2 38 B9R1.11 c1cc(sc1)C(=O)C=O AB48645 [1,1,0,0,0,0|0,1,0]=3 39 B9R1.13 c1cc(sc1)CC(=O)O PB27359 [1,1,0,0,0,0|0,1,1]=4 40 B11R1.40 c1ccc(cc1)CC(=O)C=O AB50241 [0,1,0,0,0,1|1,0,1]=4 41 B11R1.91 CC(=O)\C=C\c1ccccc1 CB10061 [0,1,0,0,0,1|1,0,0]=3 42 B11R1.77 c1cc(oc1)C(CC(=O)O)N AB07979 [0,2,0,0,0,0|0,0,2]=4 43 B11R1.77 c1cc(oc1)[C@@H](CC(=O)O)N AB20746 [0,2,0,0,0,0|0,0,2]=4 44 B11R1.77 c1cc(oc1)[C@H](CC(=O)O)N AB20743 [0,2,0,0,0,0|0,0,2]=4 45 B9R1.2 CNc1cccc(c1)O MB25493 [0,0,1,1,0,0|2,0,0]=4 46 B9R1.2 Cc1cc(ccn1)C=O AB24827 [0,0,1,1,0,0|1,0,1]=4 47 B9R1.2 Cc1cc(cnc1)C=O PB18860 [0,0,1,1,0,0|2,0,0]=4 48 B9R1.2 Cc1cccc(n1)C=O AB00683 [0,0,1,1,0,0|2,0,0]=4 49 B9R1.2 c1c(cncc1Br)C=O PB10234 [0,0,1,1,0,0|2,0,0]=4 50 B9R1.2 c1c(cncc1Cl)C=O PB29540 [0,0,1,1,0,0|2,0,0]=4 51 B9R1.2 c1c(cncc1F)C=O PB12469 [0,0,1,1,0,0|2,0,0]=4 52 B9R1.2 c1c(cncc1I)C=O AB45533 [0,0,1,1,0,0|2,0,0]=4 53 B9R1.2 c1c(cncc1N)C=O AB67741 [0,0,1,1,0,0|2,0,0]=4 54 B9R1.2 c1c(cncc1O)C=O AB67779 [0,0,1,1,0,0|1,0,0]=3 55 B9R1.2 c1c(ncnc1O)C=O AB58874 [0,0,1,1,0,0|2,0,0]=4 56 B9R1.2 c1cc(cc(c1)O)CBr MB05606 [0,0,1,1,0,0|1,0,1]=4 57 B9R1.2 c1cc(nc(c1)Br)C=O PB27582 [0,0,1,1,0,0|2,0,0]=4 58 B9R1.2 c1cc(nc(c1)Cl)C=O AB52723 [0,0,1,1,0,0|2,0,0]=4 59 B9R1.2 c1cc(nc(c1)F)C=O AB13533 [0,0,1,1,0,0|2,0,0]=4 60 B9R1.2 c1cnc(cc1Br)C=O PB10584 [0,0,1,1,0,0|2,0,0]=4 61 B9R1.2 c1cnc(cc1C=O)Br AB17326 [0,0,1,1,0,0|2,0,0]=4 62 B9R1.2 c1cnc(cc1C=O)Cl PB21899 [0,0,1,1,0,0|2,0,0]=4 63 B9R1.2 c1cnc(cc1C=O)F AB24818 [0,0,1,1,0,0|2,0,0]=4 64 B9R1.2 c1cnc(cc1Cl)C=O PB32513 [0,0,1,1,0,0|2,0,0]=4 65 B9R1.2 c1cnc(cc1F)C=O AB68024 [0,0,1,1,0,0|2,0,0]=4 66 B9R1.2 c1cnc(cc1N)C=O AB68102 [0,0,1,1,0,0|2,0,0]=4 67 B9R1.2 c1cnc(cc1O)C=O AB68125 [0,0,1,1,0,0|1,0,0]=3 68 B9R1.15 c1cc(c(nc1)C=O)O PB12355 [0,0,1,1,0,0|2,0,0]=4 69 B9R1.69 Cc1cc(ccc1I)O MB06793 [0,0,1,1,0,0|1,0,1]=4 70 B9R1.69 Cc1ccc(cc1I)O MB07177 [0,0,1,1,0,0|2,0,0]=4 71 B9R1.69 c1cc(c(cc1O)Br)Br MB00539 [0,0,1,1,0,0|2,0,0]=4 72 B9R1.69 c1cc(c(cc1O)Br)Cl MB00535 [0,0,1,1,0,0|2,0,0]=4 73 B9R1.69 c1cc(c(cc1O)Br)I MB26105 [0,0,1,1,0,0|2,0,0]=4 74 B9R1.69 c1cc(c(cc1O)Br)N MB08329 [0,0,1,1,0,0|2,0,0]=4 75 B9R1.69 c1cc(c(cc1O)Cl)I MB25466 [0,0,1,1,0,0|2,0,0]=4 76 B9R1.69 c1cc(c(cc1O)Cl)N MB01478 [0,0,1,1,0,0|2,0,0]=4 77 B9R1.69 c1cc(c(cc1O)F)I MB11930 [0,0,1,1,0,0|2,0,0]=4 78 B9R1.69 c1cc(c(cc1O)F)N AB09438 [0,0,1,1,0,0|2,0,0]=4 79 B9R1.69 c1cc(c(cc1O)I)Br MB00538 [0,0,1,1,0,0|2,0,0]=4 80 B9R1.69 c1cc(c(cc1O)I)F MB25606 [0,0,1,1,0,0|2,0,0]=4 81 B9R1.69 c1cc(c(cc1O)I)I MB25449 [0,0,1,1,0,0|2,0,0]=4 82 B9R1.69 c1cc(c(cc1O)I)N MB25412 [0,0,1,1,0,0|2,0,0]=4 83 B9R1.69 c1cc(c(cc1O)N)Br MB07114 [0,0,1,1,0,0|2,0,0]=4 84 B9R1.69 c1cc(c(cc1O)N)I MB13452 [0,0,1,1,0,0|2,0,0]=4 85 B9R1.69 c1cc(c(cc1O)N)N MB04238 [0,0,1,1,0,0|2,0,0]=4 86 B9R1.21 c1c(nc(o1)C=O)C=O AB71575 [0,0,1,1,0,0|2,0,0]=4 87 B11R2.20 c1cc2c(cccn2)nc1 AB01787 [0,0,0,1,0,1|2,0,0]=4 88 B11R2.20 c1cc2cccnc2nc1 AB02373 [0,0,0,1,0,1|2,0,0]=4 89 B11R2.20 c1cc2cnccc2nc1 AB02371 [0,0,0,1,0,1|2,0,0]=4 90 B11R2.2 c1cc(sc1)c2[nH]ccn2 MB02450 [0,1,0,1,0,0|1,1,0]=4 91 B11R2.2 c1cc(sc1)c2ccno2 PB17353 [0,1,0,1,0,0|0,1,1]=4 92 B11R2.106 C1=C2C(=CN=N2)C(=O)N=C1 MB69220 [0,1,0,1,0,0|2,0,0]=4 93 B11R2.106 C1=C2C(=NC=NC2=O)N=C1 PB29165 [0,1,0,1,0,0|2,0,0]=4 94 B11R2.106 C1=COC2C1=CC=NC2=O PB32246 [0,1,0,1,0,0|2,0,0]=4 95 B11R2.106 C1C=CC(=C2C1=NC=C2)Br PB10160 [0,1,0,1,0,0|2,0,0]=4 96 B11R2.106 C1C=CC(=C2C1=NC=C2)Cl AB00468 [0,1,0,1,0,0|2,0,0]=4 97 B11R2.106 C1C=CC(=C2C1=NC=C2)F PB20892 [0,1,0,1,0,0|2,0,0]=4 98 B11R2.106 C1C=CC(=C2C1=NC=C2)O AB00472 [0,1,0,1,0,0|1,0,1]=4 99 B11R2.106 CC1=C2C=CN=C2C=CC1 AB00476 [0,1,0,1,0,0|2,0,0]=4 100 B11R2.106 Cc1cccc2c1occ2 MB00742 [0,1,0,1,0,0|1,0,0]=3 101 B11R2.106 c1cc(c2ccoc2c1)N MB06879 [0,1,0,1,0,0|1,0,0]=3 102 B11R2.106 c1cc(c2ccoc2c1)O MB07641 [0,1,0,1,0,0|0,0,1]=3 103 B11R2.106 c1cc2c(=O)[nH]ccn2c1 PB13162 [0,1,0,1,0,0|2,0,0]=4 104 B11R2.106 c1cc2c(c(c1)Br)ocn2 MB05566 [0,1,0,1,0,0|2,0,0]=4 105 B11R2.106 c1cc2c(c(c1)Cl)ocn2 MB20023 [0,1,0,1,0,0|2,0,0]=4 106 B11R2.106 c1cc2c(ccnn2c1)N PB18284 [0,1,0,1,0,0|2,0,0]=4 107 B11R2.106 c1cc2c(cco2)[n+](c1)[O-] CB11844 [0,1,0,1,0,0|0,0,1]=3 108 B11R2.106 c1cc2c(cco2)c(c1)Br PB17600 [0,1,0,1,0,0|1,0,0]=3 109 B11R2.106 c1cc2c(cco2)c(c1)F MB08828 [0,1,0,1,0,0|1,0,0]=3 110 B11R2.106 c1cc2c(ccs2)c(c1)Br PB20282 [0,1,0,1,0,0|1,1,0]=4 111 B11R2.106 c1cc2ccnc(n2c1)Cl AB53391 [0,1,0,1,0,0|2,0,0]=4 112 B11R2.106 c1cc2ccoc2c(c1)Br MB06925 [0,1,0,1,0,0|1,0,0]=3 113 B11R2.106 c1cc2ccoc2c(c1)N MB10414 [0,1,0,1,0,0|1,0,0]=3 114 B11R2.106 c1cc2ccsc2c(c1)Br AB25661 [0,1,0,1,0,0|1,1,0]=4 115 B11R2.106 c1cnc(c2c1cco2)Cl PB14748 [0,1,0,1,0,0|2,0,0]=4 116 B11R2.106 c1cnc(c2c1cco2)N AB52921 [0,1,0,1,0,0|2,0,0]=4 117 B11R2.106 c1cnc(c2c1occ2)N AB52908 [0,1,0,1,0,0|1,0,0]=3 118 B11R2.106 c1cnc(c2c1onc2)Cl AB71663 [0,1,0,1,0,0|2,0,0]=4 119 B11R2.106 c1cnc(c2c1scc2)Cl PB27550 [0,1,0,1,0,0|1,1,0]=4 120 B11R2.106 c1cnc2c(c1Cl)cco2 PB22970 [0,1,0,1,0,0|1,0,0]=3 121 B11R2.106 c1cnc2ccoc2c1Cl PB22739 [0,1,0,1,0,0|1,0,0]=3 122 B11R2.106 c1cnc2ccsc2c1Cl PB17528 [0,1,0,1,0,0|1,1,0]=4 123 B11R2.106 c1cnc2ccsc2c1N MB06918 [0,1,0,1,0,0|1,1,0]=4 124 B11R2.106 c1cnc2ccsc2c1O PB32284 [0,1,0,1,0,0|1,1,0]=4 125 B11R2.106 c1coc2c1C(=O)CCC2 AB04875 [0,1,0,1,0,0|0,0,2]=4 126 B11R2.106 c1coc2c1c(ncn2)Cl PB28041 [0,1,0,1,0,0|2,0,0]=4 127 B11R2.106 c1coc2c1c(ncn2)N PB20409 [0,1,0,1,0,0|2,0,0]=4 128 B11R2.106 c1coc2c1ncnc2Cl PB17670 [0,1,0,1,0,0|2,0,0]=4 129 B11R2.106 c1coc2c1ncnc2O AB52914 [0,1,0,1,0,0|2,0,0]=4 130 B11R2.106 c1csc2c1c(cnc2)Cl MB08838 [0,1,0,1,0,0|1,1,0]=4 131 B11R2.10 Cc1nc2c(o1)cccn2 AB21689 [0,1,0,1,0,0|2,0,0]=4 132 B11R2.10 c1cc2c(nc1)nc(o2)Cl AB63474 [0,1,0,1,0,0|2,0,0]=4 133 B11R2.10 c1cc2c(nc1)nc(o2)N AB63475 [0,1,0,1,0,0|2,0,0]=4 134 B11R2.10 c1ccc2c(c1)cc(o2)Br MB02457 [0,1,0,1,0,0|1,0,0]=3 135 B11R2.10 c1ccc2c(c1)nc(o2)Cl AB00524 [0,1,0,1,0,0|2,0,0]=4 136 B11R2.36 Cc1ccc2c(c1)cco2 MB00739 [0,1,0,1,0,0|1,0,0]=3 137 B11R2.36 c1cc(cc2c1cco2)Br PB12534 [0,1,0,1,0,0|1,0,0]=3 138 B11R2.36 c1cc(cc2c1cco2)N MB09331 [0,1,0,1,0,0|1,0,0]=3 139 B11R2.36 c1cc(cc2c1cco2)O MB06436 [0,1,0,1,0,0|1,0,0]=3 140 B11R2.36 c1cc(cc2c1ccs2)Br MB09702 [0,1,0,1,0,0|1,1,0]=4 141 B11R2.36 c1cc(nc2c1scc2)Cl PB25245 [0,1,0,1,0,0|1,1,0]=4 142 B11R2.36 c1cc2c(cc1Br)cno2 AB26012 [0,1,0,1,0,0|2,0,0]=4 143 B11R2.36 c1cc2c(cc1Br)nco2 AB13423 [0,1,0,1,0,0|2,0,0]=4 144 B11R2.36 c1cc2c(cc1Br)ocn2 AB13141 [0,1,0,1,0,0|2,0,0]=4 145 B11R2.36 c1cc2c(cc1Cl)ocn2 AB49155 [0,1,0,1,0,0|2,0,0]=4 146 B11R2.36 c1cc2c(cc1F)nco2 AB45629 [0,1,0,1,0,0|2,0,0]=4 147 B11R2.36 c1cc2c(cc1N)cno2 AB70278 [0,1,0,1,0,0|2,0,0]=4 148 B11R2.36 c1cc2c(cc1N)nco2 AB21693 [0,1,0,1,0,0|2,0,0]=4 149 B11R2.36 c1cc2c(cc1O)cno2 AB70280 [0,1,0,1,0,0|1,0,1]=4 150 B11R2.36 c1cc2c(cco2)cc1Br MB02701 [0,1,0,1,0,0|1,0,0]=3 151 B11R2.36 c1cc2c(cco2)cc1Cl AB62579 [0,1,0,1,0,0|1,0,0]=3 152 B11R2.36 c1cc2c(cco2)cc1F AB43937 [0,1,0,1,0,0|1,0,0]=3 153 B11R2.36 c1cc2c(cco2)cc1N AB20798 [0,1,0,1,0,0|1,0,0]=3 154 B11R2.36 c1cc2c(cco2)cc1O MB08821 [0,1,0,1,0,0|0,0,1]=3 155 B11R2.36 c1cc2c(ccs2)cc1Br PB18576 [0,1,0,1,0,0|1,1,0]=4 156 B11R2.36 c1cc2cnoc2cc1Br AB25994 [0,1,0,1,0,0|2,0,0]=4 157 B11R2.36 c1cc2cnoc2cc1Cl AB25992 [0,1,0,1,0,0|2,0,0]=4 158 B11R2.36 c1cc2cnoc2cc1N AB26008 [0,1,0,1,0,0|2,0,0]=4 159 B11R2.36 c1cnn2c1[nH]c(=O)cc2 PB28532 [0,1,0,1,0,0|2,0,0]=4 160 B11R2.36 c1coc2c1cc(cn2)N PB28491 [0,1,0,1,0,0|2,0,0]=4