0 B7R1.4 C1(=C(SS[NH2+]1)Cl)Cl TS20657 [0,0,0,0,0,0|3,0,1]=4 1 B7R1.4 CC1=C(CCC1)C TS03727 [0,0,0,0,0,0|2,0,1]=3 2 B7R1.4 CC1=C(CCO1)S TS04610 [0,0,0,0,0,0|2,1,1]=4 3 B7R1.4 CC1=C(CCO1)S TS11013 [0,0,0,0,0,0|2,1,1]=4 4 B7R1.4 CC1=CCCC1=O TS31367 [0,0,0,0,0,0|3,0,1]=4 5 B7R1.4 CC1=CCOC1=O TS03756 [0,0,0,0,0,0|2,1,1]=4 6 B7R1.4 CC1=[N+](CCS1)C TS26975 [0,0,0,0,0,0|2,0,1]=3 7 B7R1.4 CC1C(=O)CCS1 TS04612 [0,0,0,0,0,0|2,0,2]=4 8 B7R1.4 CC1CCC=C1C TS31386 [0,0,0,0,0,0|2,0,2]=4 9 B7R1.4 CN1CCSC1=S TS36785 [0,0,0,0,0,0|3,0,1]=4 10 B7R1.4 Cc1c([nH]cn1)Br TS11351 [0,0,0,0,0,0|2,0,0]=2 11 B7R1.4 Cc1c(c[nH]n1)Br TS60050 [0,0,0,0,0,0|3,0,0]=3 12 B7R1.4 Cc1c(c[nH]n1)I TS20472 [0,0,0,0,0,0|3,0,0]=3 13 B7R1.4 Cc1c(c[nH]n1)N TS31401 [0,0,0,0,0,0|3,0,0]=3 14 B7R1.4 Cc1c(cco1)S TS32089 [0,0,0,0,0,0|2,1,0]=3 15 B7R1.4 Cc1c(cco1)S TS41631 [0,0,0,0,0,0|2,1,0]=3 16 B7R1.4 Cc1c(ccs1)S TS59980 [0,0,0,0,0,0|2,0,0]=2 17 B7R1.4 Cc1c(cno1)I TS43576 [0,0,0,0,0,0|3,1,0]=4 18 B7R1.4 Cc1c(nc[nH]1)C TS31375 [0,0,0,0,0,0|1,0,0]=1 19 B7R1.4 Cc1c(non1)C TS03773 [0,0,0,0,0,0|2,0,0]=2 20 B7R1.4 Cc1c(non1)N TS03808 [0,0,0,0,0,0|3,0,0]=3 21 B7R1.4 Cc1c(ocn1)C TS31395 [0,0,0,0,0,0|0,1,0]=1 22 B7R1.4 Cc1c(scn1)C TS32025 [0,0,0,0,0,0|0,0,0]=0 23 B7R1.4 Cc1c(snn1)Cl TS05946 [0,0,0,0,0,0|2,0,0]=2 24 B7R1.4 Cc1c[nH]cc1C TS89902 [0,0,0,0,0,0|3,0,0]=3 25 B7R1.4 Cc1c[nH]nc1Br TS85761 [0,0,0,0,0,0|3,0,0]=3 26 B7R1.4 Cc1ccnn1C TS46819 [0,0,0,0,0,0|2,0,0]=2 27 B7R1.4 Cc1ccoc1C TS31373 [0,0,0,0,0,0|1,1,0]=2 28 B7R1.4 Cc1ccsc1Br TS08660 [0,0,0,0,0,0|2,0,0]=2 29 B7R1.4 Cc1ccsc1C TS04331 [0,0,0,0,0,0|1,0,0]=1 30 B7R1.4 Cc1ccsc1Cl TS36735 [0,0,0,0,0,0|2,0,0]=2 31 B7R1.4 Cc1cscc1Br TS09459 [0,0,0,0,0,0|4,0,0]=4 32 B7R1.4 Cc1cscc1C TS59997 [0,0,0,0,0,0|3,0,0]=3 33 B7R1.4 Cc1nccn1C TS31380 [0,0,0,0,0,0|2,0,0]=2 34 B7R1.4 Cc1nnnn1N TS03812 [0,0,0,0,0,0|4,0,0]=4 35 B7R1.4 Cn1c(=O)ccs1 TS41073 [0,0,0,0,0,0|3,0,0]=3 36 B7R1.4 Cn1c(ccn1)N TS00488 [0,0,0,0,0,0|3,0,0]=3 37 B7R1.4 Cn1c(ncn1)N TS31420 [0,0,0,0,0,0|3,0,0]=3 38 B7R1.4 Cn1c(nnn1)N TS46979 [0,0,0,0,0,0|4,0,0]=4 39 B7R1.4 Cn1c(nnn1)S TS04582 [0,0,0,0,0,0|4,0,0]=4 40 B7R1.4 Cn1c(nnn1)S TS37169 [0,0,0,0,0,0|4,0,0]=4 41 B7R1.4 Cn1c(nnn1)S TS93227 [0,0,0,0,0,0|4,0,0]=4 42 B7R1.4 Cn1ccnc1Br TS55074 [0,0,0,0,0,0|3,0,0]=3 43 B7R1.4 Cn1ccnc1Cl TS04651 [0,0,0,0,0,0|3,0,0]=3 44 B7R1.4 Cn1ccnc1I TS01066 [0,0,0,0,0,0|3,0,0]=3 45 B7R1.4 Cn1ccnc1S TS60134 [0,0,0,0,0,0|3,0,0]=3 46 B7R1.4 Cn1cnnc1S TS32148 [0,0,0,0,0,0|4,0,0]=4 47 B7R1.4 c1(c(nn[nH]1)Br)Br TS60035 [0,0,0,0,0,0|4,0,0]=4 48 B7R1.4 c1(c(non1)N)N TS46769 [0,0,0,0,0,0|4,0,0]=4 49 B7R1.4 c1(c(nsn1)Cl)Cl TS10537 [0,0,0,0,0,0|4,0,0]=4 50 B7R1.4 c1[c-]s(=O)c(n1)S TS36966 [0,0,0,0,0,0|4,0,0]=4 51 B7R1.4 c1[nH]c(c(n1)Br)Br TS02894 [0,0,0,0,0,0|3,0,0]=3 52 B7R1.4 c1[nH]c(c(n1)Cl)Cl TS06153 [0,0,0,0,0,0|3,0,0]=3 53 B7R1.4 c1[nH]c(c(n1)I)I TS02910 [0,0,0,0,0,0|3,0,0]=3 54 B7R1.4 c1c(c(n[nH]1)I)I TS02551 [0,0,0,0,0,0|4,0,0]=4 55 B7R1.4 c1c(c(n[nH]1)N)Br TS91034 [0,0,0,0,0,0|4,0,0]=4 56 B7R1.4 c1coc(c1Br)Br TS52249 [0,0,0,0,0,0|3,1,0]=4 57 B7R1.4 c1csc(c1Br)Br TS47143 [0,0,0,0,0,0|3,0,0]=3 58 B7R1.4 c1csc(c1Br)Cl TS16859 [0,0,0,0,0,0|3,0,0]=3 59 B7R1.4 c1csc(c1Cl)Cl TS10274 [0,0,0,0,0,0|3,0,0]=3 60 B6R1.2 C1=CN=NC1=O TS03479 [1,0,0,0,0,0|3,0,0]=4 61 B6R1.2 C1=NC(=O)N=N1 TS94818 [1,0,0,0,0,0|3,0,0]=4 62 B6R1.2 CC1=CCCC1 TS71683 [1,0,0,0,0,0|2,0,1]=4 63 B6R1.2 CC1=CCCO1 TS03492 [1,0,0,0,0,0|1,1,1]=4 64 B6R1.2 CC1=NCCC1 TS32917 [1,0,0,0,0,0|1,0,2]=4 65 B6R1.2 CC1=NCCO1 TS71733 [1,0,0,0,0,0|2,0,1]=4 66 B6R1.2 CC1=NCCS1 TS03913 [1,0,0,0,0,0|2,0,1]=4 67 B6R1.2 Cc1[nH]ccn1 TS59974 [1,0,0,0,0,0|2,0,0]=3 68 B6R1.2 Cc1[nH]nnn1 TS02262 [1,0,0,0,0,0|3,0,0]=4 69 B6R1.2 Cc1c[nH]cn1 TS03464 [1,0,0,0,0,0|1,0,0]=2 70 B6R1.2 Cc1c[nH]nc1 TS04770 [1,0,0,0,0,0|2,0,0]=3 71 B6R1.2 Cc1c[nH]nc1 TS71226 [1,0,0,0,0,0|2,0,0]=3 72 B6R1.2 Cc1cc[nH]c1 TS70679 [1,0,0,0,0,0|1,0,1]=3 73 B6R1.2 Cc1cc[nH]n1 TS70653 [1,0,0,0,0,0|2,0,0]=3 74 B6R1.2 Cc1ccco1 TS03463 [1,0,0,0,0,0|1,1,0]=3 75 B6R1.2 Cc1cccs1 TS65607 [1,0,0,0,0,0|1,0,0]=2 76 B6R1.2 Cc1ccno1 TS71696 [1,0,0,0,0,0|2,0,0]=3 77 B6R1.2 Cc1ccoc1 TS02846 [1,0,0,0,0,0|1,1,0]=3 78 B6R1.2 Cc1ccsc1 TS70682 [1,0,0,0,0,0|1,0,0]=2 79 B6R1.2 Cc1ccsn1 TS39717 [1,0,0,0,0,0|2,0,0]=3 80 B6R1.2 Cc1cncs1 TS33187 [1,0,0,0,0,0|0,0,0]=1 81 B6R1.2 Cc1cscn1 TS71246 [1,0,0,0,0,0|0,0,0]=1 82 B6R1.2 Cc1csnn1 TS03855 [1,0,0,0,0,0|1,0,0]=2 83 B6R1.2 Cc1nc[nH]n1 TS70651 [1,0,0,0,0,0|2,0,0]=3 84 B6R1.2 Cn1cccc1 TS03445 [1,0,0,0,0,0|3,0,0]=4 85 B6R1.2 Cn1cccn1 TS47002 [1,0,0,0,0,0|2,0,0]=3 86 B6R1.2 Cn1ccnc1 TS00490 [1,0,0,0,0,0|2,0,0]=3 87 B6R1.2 Cn1ccnn1 TS00462 [1,0,0,0,0,0|3,0,0]=4 88 B6R1.2 Cn1cncn1 TS22971 [1,0,0,0,0,0|2,0,0]=3 89 B6R1.2 Cn1cnnn1 TS03481 [1,0,0,0,0,0|3,0,0]=4 90 B6R1.2 c1(nnns1)N TS03934 [1,0,0,0,0,0|3,0,0]=4 91 B6R1.2 c1[nH]nc(n1)Cl TS09508 [1,0,0,0,0,0|3,0,0]=4 92 B6R1.2 c1[nH]nc(n1)I TS17984 [1,0,0,0,0,0|3,0,0]=4 93 B6R1.2 c1[nH]nc(n1)N TS03483 [1,0,0,0,0,0|3,0,0]=4 94 B6R1.2 c1[nH]nc(n1)S TS59902 [1,0,0,0,0,0|3,0,0]=4 95 B6R1.2 c1[nH]nc(n1)[Na] TS03640 [1,0,0,0,0,0|3,0,0]=4 96 B6R1.2 c1c([nH]nn1)S TS32555 [1,0,0,0,0,0|3,0,0]=4 97 B6R1.2 c1c(cn[nH]1)Br TS70940 [1,0,0,0,0,0|3,0,0]=4 98 B6R1.2 c1c(cn[nH]1)Cl TS09689 [1,0,0,0,0,0|3,0,0]=4 99 B6R1.2 c1c(cn[nH]1)F TS03520 [1,0,0,0,0,0|3,0,0]=4 100 B6R1.2 c1c(cn[nH]1)I TS09720 [1,0,0,0,0,0|3,0,0]=4 101 B6R1.2 c1c(cn[nH]1)N TS70917 [1,0,0,0,0,0|3,0,0]=4 102 B6R1.2 c1c(cn[nH]1)N TS70918 [1,0,0,0,0,0|3,0,0]=4 103 B6R1.2 c1c(con1)N TS02997 [1,0,0,0,0,0|3,0,0]=4 104 B6R1.2 c1c(csn1)Br TS09610 [1,0,0,0,0,0|3,0,0]=4 105 B6R1.2 c1c(nc[nH]1)Br TS70938 [1,0,0,0,0,0|2,0,0]=3 106 B6R1.2 c1c(nc[nH]1)Cl TS01850 [1,0,0,0,0,0|2,0,0]=3 107 B6R1.2 c1c(nc[nH]1)F TS03521 [1,0,0,0,0,0|2,0,0]=3 108 B6R1.2 c1c(nc[nH]1)I TS94042 [1,0,0,0,0,0|2,0,0]=3 109 B6R1.2 c1c(ncs1)Br TS09617 [1,0,0,0,0,0|1,0,0]=2 110 B6R1.2 c1c(ncs1)Cl TS71080 [1,0,0,0,0,0|1,0,0]=2 111 B6R1.2 c1c(scn1)Br TS71467 [1,0,0,0,0,0|1,0,0]=2 112 B6R1.2 c1c(scn1)N TS55508 [1,0,0,0,0,0|1,0,0]=2 113 B6R1.2 c1c(snn1)N TS31552 [1,0,0,0,0,0|2,0,0]=3 114 B6R1.2 c1c[nH]cc1Br TS40352 [1,0,0,0,0,0|2,0,1]=4 115 B6R1.2 c1c[nH]nc1Br TS09495 [1,0,0,0,0,0|3,0,0]=4 116 B6R1.2 c1c[nH]nc1N TS00451 [1,0,0,0,0,0|3,0,0]=4 117 B6R1.2 c1c[nH]nc1N TS94840 [1,0,0,0,0,0|3,0,0]=4 118 B6R1.2 c1cc(oc1)Br TS55169 [1,0,0,0,0,0|2,1,0]=4 119 B6R1.2 c1cc(sc1)Br TS55181 [1,0,0,0,0,0|2,0,0]=3 120 B6R1.2 c1cc(sc1)Cl TS04771 [1,0,0,0,0,0|2,0,0]=3 121 B6R1.2 c1cc(sc1)F TS01041 [1,0,0,0,0,0|2,0,0]=3 122 B6R1.2 c1cc(sc1)I TS07727 [1,0,0,0,0,0|2,0,0]=3 123 B6R1.2 c1cc(sc1)S TS39686 [1,0,0,0,0,0|2,0,0]=3 124 B6R1.2 c1cc(sc1)[Zn+] TS24604 [1,0,0,0,0,0|2,0,0]=3 125 B6R1.2 c1cn[nH]c1N TS55377 [1,0,0,0,0,0|3,0,0]=4 126 B6R1.2 c1cnc([nH]1)Br TS55170 [1,0,0,0,0,0|3,0,0]=4 127 B6R1.2 c1cnc([nH]1)Cl TS08380 [1,0,0,0,0,0|3,0,0]=4 128 B6R1.2 c1cnc([nH]1)F TS03522 [1,0,0,0,0,0|3,0,0]=4 129 B6R1.2 c1cnc([nH]1)N TS47471 [1,0,0,0,0,0|3,0,0]=4 130 B6R1.2 c1cnc([nH]1)N TS47472 [1,0,0,0,0,0|3,0,0]=4 131 B6R1.2 c1cnc([nH]1)S TS03856 [1,0,0,0,0,0|3,0,0]=4 132 B6R1.2 c1cnoc1N TS85224 [1,0,0,0,0,0|3,0,0]=4 133 B6R1.2 c1coc(n1)I TS86803 [1,0,0,0,0,0|3,0,0]=4 134 B6R1.2 c1coc(n1)N TS00816 [1,0,0,0,0,0|3,0,0]=4 135 B6R1.2 c1cocc1Br TS65944 [1,0,0,0,0,0|2,1,0]=4 136 B6R1.2 c1conc1Br TS01843 [1,0,0,0,0,0|3,0,0]=4 137 B6R1.2 c1conc1Cl TS31649 [1,0,0,0,0,0|3,0,0]=4 138 B6R1.2 c1conc1N TS65834 [1,0,0,0,0,0|3,0,0]=4 139 B6R1.2 c1csc(=S)s1 TS36879 [1,0,0,0,0,0|3,0,0]=4 140 B6R1.2 c1csc(n1)Br TS55175 [1,0,0,0,0,0|3,0,0]=4 141 B6R1.2 c1csc(n1)Cl TS00969 [1,0,0,0,0,0|3,0,0]=4 142 B6R1.2 c1csc(n1)N TS06140 [1,0,0,0,0,0|3,0,0]=4 143 B6R1.2 c1csc(n1)N TS56047 [1,0,0,0,0,0|3,0,0]=4 144 B6R1.2 c1csc(n1)S TS32304 [1,0,0,0,0,0|3,0,0]=4 145 B6R1.2 c1csc(n1)[Zn+] TS24766 [1,0,0,0,0,0|3,0,0]=4 146 B6R1.2 c1cscc1Br TS09501 [1,0,0,0,0,0|2,0,0]=3 147 B6R1.2 c1cscc1Cl TS04772 [1,0,0,0,0,0|2,0,0]=3 148 B6R1.2 c1cscc1I TS70636 [1,0,0,0,0,0|2,0,0]=3 149 B6R1.2 c1cscc1N TS02675 [1,0,0,0,0,0|2,0,0]=3 150 B6R1.2 c1cscc1N TS88823 [1,0,0,0,0,0|2,0,0]=3 151 B6R1.2 c1cscc1S TS60165 [1,0,0,0,0,0|2,0,0]=3 152 B6R1.2 c1csnc1Br TS39302 [1,0,0,0,0,0|3,0,0]=4 153 B6R1.2 c1cssc1=S TS36878 [1,0,0,0,0,0|3,0,0]=4 154 B6R1.2 c1nc(sn1)Cl TS71480 [1,0,0,0,0,0|3,0,0]=4 155 B6R1.2 c1nc(sn1)N TS03215 [1,0,0,0,0,0|3,0,0]=4 156 B6R1.2 c1nnc(s1)Br TS00845 [1,0,0,0,0,0|2,0,0]=3 157 B6R1.2 c1nnc(s1)N TS08268 [1,0,0,0,0,0|2,0,0]=3 158 B6R1.2 c1nnc(s1)S TS32352 [1,0,0,0,0,0|2,0,0]=3 159 B8R1.11 C(c1c(snn1)Cl)Cl TS44961 [0,1,0,0,0,0|2,0,0]=3 160 B8R1.11 CCC1=C(CCC1)C TS04224 [0,1,0,0,0,0|2,0,1]=4 161 B8R1.11 CCc1c[nH]nc1N TS65857 [0,1,0,0,0,0|3,0,0]=4 162 B8R1.11 CCc1nnnn1C TS04301 [0,1,0,0,0,0|3,0,0]=4 163 B8R1.11 CCn1c(ccn1)N TS86902 [0,1,0,0,0,0|3,0,0]=4 164 B8R1.11 COc1c(non1)N TS04516 [0,1,0,0,0,0|3,0,0]=4 165 B8R1.11 Cc1c([nH]cn1)CCl TS12338 [0,1,0,0,0,0|1,0,0]=2 166 B8R1.11 Cc1c([nH]cn1)CO TS04296 [0,1,0,0,0,0|1,0,0]=2 167 B8R1.11 Cc1c(c[nH]n1)C=O TS70654 [0,1,0,0,0,0|2,0,1]=4 168 B8R1.11 Cc1c(c[nH]n1)C=O TS91068 [0,1,0,0,0,0|2,0,1]=4 169 B8R1.11 Cc1c(cco1)SC TS36315 [0,1,0,0,0,0|1,1,0]=3 170 B8R1.11 Cc1c(nc[nH]1)C=O TS31818 [0,1,0,0,0,0|1,0,1]=3 171 B8R1.11 Cc1c(nc[nH]1)CO TS04291 [0,1,0,0,0,0|1,0,0]=2 172 B8R1.11 Cc1c(ocn1)C#N TS31760 [0,1,0,0,0,0|0,1,1]=3 173 B8R1.11 Cc1c(ocn1)CO TS03174 [0,1,0,0,0,0|0,1,0]=2 174 B8R1.11 Cc1c(scn1)C=C TS05104 [0,1,0,0,0,0|0,0,1]=2 175 B8R1.11 Cc1c(scn1)C=O TS08697 [0,1,0,0,0,0|0,0,1]=2 176 B8R1.11 Cc1c(snn1)C=O TS02239 [0,1,0,0,0,0|1,0,1]=3 177 B8R1.11 Cc1c(snn1)CO TS59854 [0,1,0,0,0,0|1,0,0]=2 178 B8R1.11 Cc1cc[nH]c1C=O TS31796 [0,1,0,0,0,0|1,0,2]=4 179 B8R1.11 Cc1ccsc1C#N TS70684 [0,1,0,0,0,0|1,0,1]=3 180 B8R1.11 Cc1ccsc1C=O TS70683 [0,1,0,0,0,0|1,0,1]=3 181 B8R1.11 Cc1ccsc1[Mg]Br TS19268 [0,1,0,0,0,0|2,0,0]=3 182 B8R1.11 Cn1c(ccn1)C#N TS89271 [0,1,0,0,0,0|2,0,1]=4 183 B8R1.11 Cn1c(ccn1)C=O TS16650 [0,1,0,0,0,0|2,0,1]=4 184 B8R1.11 Cn1c(ccn1)CN TS89183 [0,1,0,0,0,0|2,0,0]=3 185 B8R1.11 Cn1c(ccn1)CO TS86654 [0,1,0,0,0,0|2,0,0]=3 186 B8R1.11 Cn1c(ncn1)CCl TS94359 [0,1,0,0,0,0|2,0,0]=3 187 B8R1.11 Cn1c(ncn1)CN TS04299 [0,1,0,0,0,0|2,0,0]=3 188 B8R1.11 Cn1c(ncn1)CO TS07996 [0,1,0,0,0,0|2,0,0]=3 189 B8R1.11 Cn1cccc1CN TS04204 [0,1,0,0,0,0|3,0,0]=4 190 B8R1.11 Cn1ccnc1C#N TS31752 [0,1,0,0,0,0|2,0,1]=4 191 B8R1.11 Cn1ccnc1C=O TS00052 [0,1,0,0,0,0|2,0,1]=4 192 B8R1.11 Cn1ccnc1CCl TS12339 [0,1,0,0,0,0|2,0,0]=3 193 B8R1.11 Cn1ccnc1CCl TS36570 [0,1,0,0,0,0|2,0,0]=3 194 B8R1.11 Cn1ccnc1CN TS32741 [0,1,0,0,0,0|2,0,0]=3 195 B8R1.11 Cn1ccnc1CO TS00467 [0,1,0,0,0,0|2,0,0]=3 196 B8R1.11 Cn1cnnc1CN TS94529 [0,1,0,0,0,0|3,0,0]=4 197 B8R1.11 c1[nH]c(c(n1)N)C#N TS31762 [0,1,0,0,0,0|2,0,1]=4 198 B8R1.11 c1[nH]c(c(n1)N)CN TS04304 [0,1,0,0,0,0|2,0,0]=3 199 B8R1.11 c1csc(c1Br)C#N TS50648 [0,1,0,0,0,0|2,0,1]=4 200 B8R1.11 c1csc(c1Br)C=O TS60011 [0,1,0,0,0,0|2,0,1]=4 201 B8R1.11 c1csc(c1Br)CN TS51400 [0,1,0,0,0,0|2,0,0]=3 202 B8R1.11 c1csc(c1Br)CO TS51586 [0,1,0,0,0,0|2,0,0]=3 203 B8R1.11 c1csc(c1C#N)N TS05035 [0,1,0,0,0,0|2,0,1]=4 204 B8R1.11 c1csc(c1CBr)Br TS86576 [0,1,0,0,0,0|2,0,0]=3 205 B8R1.11 c1csc(c1CBr)Cl TS21190 [0,1,0,0,0,0|2,0,0]=3 206 B8R1.11 c1csc(c1CCl)Cl TS08393 [0,1,0,0,0,0|2,0,0]=3 207 B8R1.11 c1csc(c1CN)Br TS51399 [0,1,0,0,0,0|2,0,0]=3 208 B8R1.11 c1csc(c1Cl)C#N TS40123 [0,1,0,0,0,0|2,0,1]=4 209 B8R1.11 c1csc(c1Cl)C=O TS02034 [0,1,0,0,0,0|2,0,1]=4 210 B8R1.11 c1csc(c1Cl)CN TS85965 [0,1,0,0,0,0|2,0,0]=3 211 B8R1.11 c1csc(c1Cl)CO TS88849 [0,1,0,0,0,0|2,0,0]=3 212 B8R1.11 c1nc(c(s1)C=O)Cl TS85466 [0,1,0,0,0,0|1,0,1]=3 213 B8R1.18 CC1=CC(=O)OC1=O TS22789 [0,1,0,0,0,0|2,1,0]=4 214 B8R1.18 CC1C(=NC(O1)C)C TS32019 [0,1,0,0,0,0|0,1,2]=4 215 B8R1.18 CN1CC(=O)N=C1N TS04376 [0,1,0,0,0,0|3,0,0]=4 216 B8R1.18 CN1CC(=O)N=C1N TS40796 [0,1,0,0,0,0|3,0,0]=4 217 B8R1.18 Cc1[nH]c(c(n1)Br)Br TS26437 [0,1,0,0,0,0|3,0,0]=4 218 B8R1.18 Cc1[nH]c(c(n1)I)I TS02911 [0,1,0,0,0,0|3,0,0]=4 219 B8R1.18 Cc1c([nH]c(=O)[nH]1)C TS04294 [0,1,0,0,0,0|1,0,1]=3 220 B8R1.18 Cc1c([nH]c(n1)Br)Br TS47244 [0,1,0,0,0,0|2,0,0]=3 221 B8R1.18 Cc1c([nH]c(n1)I)I TS47266 [0,1,0,0,0,0|2,0,0]=3 222 B8R1.18 Cc1c([se]c(=[Se])[se]1)C TS74827 [0,1,0,0,0,0|1,1,0]=3 223 B8R1.18 Cc1c(cc(s1)Br)Br TS67792 [0,1,0,0,0,0|2,0,0]=3 224 B8R1.18 Cc1c(cn(n1)C)Br TS88783 [0,1,0,0,0,0|3,0,0]=4 225 B8R1.18 Cc1c(cn(n1)C)Cl TS36572 [0,1,0,0,0,0|3,0,0]=4 226 B8R1.18 Cc1c(cn(n1)C)N TS91570 [0,1,0,0,0,0|3,0,0]=4 227 B8R1.18 Cc1c(nc([nH]1)S)C TS36322 [0,1,0,0,0,0|1,0,0]=2 228 B8R1.18 Cc1c(oc(=O)o1)C TS60038 [0,1,0,0,0,0|1,1,0]=3 229 B8R1.18 Cc1c(oc(n1)C)C TS00589 [0,1,0,0,0,0|0,1,0]=2 230 B8R1.18 Cc1c(sc(n1)C)Br TS16973 [0,1,0,0,0,0|1,0,0]=2 231 B8R1.18 Cc1c(sc(n1)C)C TS36251 [0,1,0,0,0,0|0,0,0]=1 232 B8R1.18 Cc1c(sc(n1)N)Br TS47425 [0,1,0,0,0,0|1,0,0]=2 233 B8R1.18 Cc1c(sc(n1)N)C TS11966 [0,1,0,0,0,0|0,0,0]=1 234 B8R1.18 Cc1c(sc(n1)N)N TS71241 [0,1,0,0,0,0|1,0,0]=2 235 B8R1.18 Cc1c(sc(n1)S)C TS40347 [0,1,0,0,0,0|0,0,0]=1 236 B8R1.18 Cc1cc(c(o1)C)S TS36314 [0,1,0,0,0,0|2,1,0]=4 237 B8R1.18 Cc1cc(n(n1)C)Br TS13619 [0,1,0,0,0,0|3,0,0]=4 238 B8R1.18 Cc1cc(n(n1)C)C TS00358 [0,1,0,0,0,0|2,0,0]=3 239 B8R1.18 Cc1cc(n(n1)C)Cl TS36569 [0,1,0,0,0,0|3,0,0]=4 240 B8R1.18 Cc1cc(n(n1)C)N TS07392 [0,1,0,0,0,0|3,0,0]=4 241 B8R1.18 Cc1cc(n(n1)C)N TS31880 [0,1,0,0,0,0|3,0,0]=4 242 B8R1.18 Cc1cc(nn1C)Br TS13617 [0,1,0,0,0,0|2,0,0]=3 243 B8R1.18 Cc1cc(nn1C)N TS31883 [0,1,0,0,0,0|2,0,0]=3 244 B8R1.18 Cc1cc(sc1Br)Br TS67791 [0,1,0,0,0,0|2,0,0]=3 245 B8R1.18 Cc1cc(sc1C)C TS36170 [0,1,0,0,0,0|1,0,0]=2 246 B8R1.18 Cc1cc(sc1Cl)Cl TS12343 [0,1,0,0,0,0|2,0,0]=3 247 B8R1.18 Cn1c(=O)cc(s1)Cl TS48836 [0,1,0,0,0,0|3,0,0]=4 248 B8R1.18 Cn1c(=O)cc(s1)Cl TS68897 [0,1,0,0,0,0|3,0,0]=4 249 B8R1.18 Cn1c(=O)cc(s1)Cl TS93608 [0,1,0,0,0,0|3,0,0]=4 250 B8R1.18 Cn1c(=O)cc(s1)Cl TS93615 [0,1,0,0,0,0|3,0,0]=4 251 B8R1.18 Cn1c(cc(n1)Cl)N TS90593 [0,1,0,0,0,0|3,0,0]=4 252 B8R1.18 c1(c(nc([nH]1)Br)Br)Br TS00575 [0,1,0,0,0,0|3,0,0]=4 253 B8R1.18 c1(c(nc([nH]1)Br)Cl)Cl TS21958 [0,1,0,0,0,0|3,0,0]=4 254 B8R1.18 c1(c(nc([nH]1)I)I)I TS00588 [0,1,0,0,0,0|3,0,0]=4 255 B8R1.18 c1(c(sc(n1)F)Cl)Cl TS13095 [0,1,0,0,0,0|2,0,0]=3 256 B8R1.18 c1c(c(sc1Br)Br)Br TS77266 [0,1,0,0,0,0|3,0,0]=4 257 B8R1.18 c1c(c(sc1Cl)Cl)Br TS25154 [0,1,0,0,0,0|3,0,0]=4 258 B8R1.18 c1c(c(sc1Cl)Cl)Cl TS50604 [0,1,0,0,0,0|3,0,0]=4 259 B8R1.50 CC1C(=NNC1=O)C TS04293 [0,1,0,0,0,0|2,0,1]=4 260 B8R1.50 CC1CCC(=C1C)C TS31847 [0,1,0,0,0,0|2,0,1]=4 261 B8R1.50 Cc1c(c([nH]n1)Cl)N TS90141 [0,1,0,0,0,0|3,0,0]=4 262 B8R1.50 Cc1c(c([nH]n1)N)Cl TS43300 [0,1,0,0,0,0|3,0,0]=4 263 B8R1.50 Cc1c(c(n[nH]1)C)Br TS09569 [0,1,0,0,0,0|3,0,0]=4 264 B8R1.50 Cc1c(c(n[nH]1)C)Cl TS36571 [0,1,0,0,0,0|3,0,0]=4 265 B8R1.50 Cc1c(c(n[nH]1)C)I TS02203 [0,1,0,0,0,0|3,0,0]=4 266 B8R1.50 Cc1c(c(n[nH]1)C)N TS31882 [0,1,0,0,0,0|3,0,0]=4 267 B8R1.50 Cc1c(c(on1)C)Br TS39325 [0,1,0,0,0,0|3,0,0]=4 268 B8R1.50 Cc1c(c(on1)C)I TS65803 [0,1,0,0,0,0|3,0,0]=4 269 B8R1.50 Cc1c(c(on1)C)N TS04295 [0,1,0,0,0,0|3,0,0]=4 270 B8R1.50 Cc1c(c(on1)N)Cl TS36730 [0,1,0,0,0,0|3,0,0]=4 271 B8R1.50 Cc1c(c(sn1)N)Br TS51587 [0,1,0,0,0,0|3,0,0]=4 272 B8R1.50 Cc1c(n(cn1)C)C TS04206 [0,1,0,0,0,0|1,0,0]=2 273 B8R1.50 Cc1c(noc1N)C TS04297 [0,1,0,0,0,0|2,0,0]=3 274 B8R1.50 Cc1c(onc1Br)C TS46035 [0,1,0,0,0,0|2,1,0]=4 275 B8R1.50 Cc1c(onc1N)C TS65850 [0,1,0,0,0,0|2,1,0]=4 276 B8R1.50 Cc1ccc(n1C)C TS31807 [0,1,0,0,0,0|3,0,0]=4 277 B8R1.50 Cc1csc([n+]1C)C TS28734 [0,1,0,0,0,0|2,0,0]=3 278 B8R1.50 Cc1csc(c1Br)Br TS07689 [0,1,0,0,0,0|3,0,0]=4 279 B8R1.50 Cc1n(cc[n+]1C)C TS26128 [0,1,0,0,0,0|2,0,1]=4 280 B8R1.50 Cc1n(cc[n+]1C)C TS50144 [0,1,0,0,0,0|2,0,1]=4 281 B8R1.50 Cc1n[nH]c(=S)n1C TS03164 [0,1,0,0,0,0|3,0,0]=4 282 B8R1.50 Cc1nnc(n1C)C TS31881 [0,1,0,0,0,0|3,0,0]=4 283 B8R1.50 Cn1c(c(cn1)Br)N TS08878 [0,1,0,0,0,0|3,0,0]=4 284 B8R1.50 Cn1c(cnc1Br)Br TS26438 [0,1,0,0,0,0|3,0,0]=4 285 B8R1.50 Cn1c(cnc1I)I TS63864 [0,1,0,0,0,0|3,0,0]=4 286 B8R1.50 Cn1cnc(c1Br)Br TS26439 [0,1,0,0,0,0|3,0,0]=4 287 B8R1.50 Cn1cnc(c1Cl)Cl TS40962 [0,1,0,0,0,0|3,0,0]=4 288 B8R1.50 Cn1cnc(c1I)I TS63865 [0,1,0,0,0,0|3,0,0]=4 289 B8R1.50 c1c(c(c(s1)Br)Br)Br TS09094 [0,1,0,0,0,0|3,0,0]=4 290 B6R0.1 CC(=NC#N)OC TS03771 [0,0,1,0,0,0|2,0,1]=4 291 B6R0.1 CC=C(C)CC=C TS03736 [0,0,1,0,0,0|2,0,0]=3 292 B6R0.1 CC=C(C)CCO TS03864 [0,0,1,0,0,0|1,1,1]=4 293 B6R0.1 CC=CC(=CC)C TS31385 [0,0,1,0,0,0|2,0,0]=3 294 B6R0.1 CCCC(=CC)C TS31455 [0,0,1,0,0,0|2,0,1]=4 295 B6R0.3 CC(=NO)C(=O)C TS31543 [0,0,1,0,0,0|1,1,0]=3 296 B6R0.3 CC(=O)N(C)C=C TS59326 [0,0,1,0,0,0|2,1,0]=4 297 B6R0.3 CC(C(=O)C)SC TS32356 [0,0,1,0,0,0|1,0,2]=4 298 B6R0.3 CC(C=C)C(=C)C TS03723 [0,0,1,0,0,0|2,0,1]=4 299 B6R0.3 CC=C(C)C(=O)C TS31447 [0,0,1,0,0,0|1,1,1]=4 300 B6R0.6 CC=CC=CC=O TS31368 [0,0,1,0,0,0|3,0,0]=4 301 B8R1.4 CC1=CCC=C(C1)C TS04144 [0,0,0,0,0,1|2,0,1]=4 302 B8R1.4 Cc1cc(ccn1)Br TS20656 [0,0,0,0,0,1|2,0,0]=3 303 B8R1.4 Cc1cc(ccn1)Br TS85446 [0,0,0,0,0,1|2,0,0]=3 304 B8R1.4 Cc1cc(ccn1)Cl TS42660 [0,0,0,0,0,1|2,0,0]=3 305 B8R1.4 Cc1cc(ccn1)Cl TS71029 [0,0,0,0,0,1|2,0,0]=3 306 B8R1.4 Cc1cc(ccn1)F TS04247 [0,0,0,0,0,1|2,0,0]=3 307 B8R1.4 Cc1cc(ccn1)I TS22520 [0,0,0,0,0,1|2,0,0]=3 308 B8R1.4 Cc1cc(ccn1)N TS93456 [0,0,0,0,0,1|2,0,0]=3 309 B8R1.4 Cc1cc(ccn1)O TS03105 [0,0,0,0,0,1|2,0,0]=3 310 B8R1.4 Cc1cc(cnc1)C TS31757 [0,0,0,0,0,1|3,0,0]=4 311 B8R1.4 Cc1cc(ncn1)C TS02936 [0,0,0,0,0,1|1,0,0]=2 312 B8R1.4 Cc1cc(ncn1)Cl TS03167 [0,0,0,0,0,1|2,0,0]=3 313 B8R1.4 Cc1cc(ncn1)N TS86037 [0,0,0,0,0,1|2,0,0]=3 314 B8R1.4 Cc1cc(ncn1)O TS71161 [0,0,0,0,0,1|2,0,0]=3 315 B8R1.4 Cc1cc(nnc1)Cl TS00181 [0,0,0,0,0,1|3,0,0]=4 316 B8R1.4 Cc1cc[nH]c(=O)n1 TS87771 [0,0,0,0,0,1|2,0,1]=4 317 B8R1.4 Cc1cccc(c1)Br TS39711 [0,0,0,0,0,1|3,0,0]=4 318 B8R1.4 Cc1cccc(c1)C TS04101 [0,0,0,0,0,1|2,0,0]=3 319 B8R1.4 Cc1cccc(c1)Cl TS36194 [0,0,0,0,0,1|3,0,0]=4 320 B8R1.4 Cc1cccc(c1)F TS31827 [0,0,0,0,0,1|3,0,0]=4 321 B8R1.4 Cc1cccc(c1)I TS49342 [0,0,0,0,0,1|3,0,0]=4 322 B8R1.4 Cc1cccc(c1)N TS04111 [0,0,0,0,0,1|3,0,0]=4 323 B8R1.4 Cc1cccc(c1)N TS40126 [0,0,0,0,0,1|3,0,0]=4 324 B8R1.4 Cc1cccc(c1)O TS31767 [0,0,0,0,0,1|3,0,0]=4 325 B8R1.4 Cc1cccc(c1)S TS05038 [0,0,0,0,0,1|3,0,0]=4 326 B8R1.4 Cc1cccc(n1)Br TS08371 [0,0,0,0,0,1|3,0,0]=4 327 B8R1.4 Cc1cccc(n1)Br TS94756 [0,0,0,0,0,1|3,0,0]=4 328 B8R1.4 Cc1cccc(n1)C TS60248 [0,0,0,0,0,1|2,0,0]=3 329 B8R1.4 Cc1cccc(n1)Cl TS00936 [0,0,0,0,0,1|3,0,0]=4 330 B8R1.4 Cc1cccc(n1)F TS55370 [0,0,0,0,0,1|3,0,0]=4 331 B8R1.4 Cc1cccc(n1)I TS59623 [0,0,0,0,0,1|3,0,0]=4 332 B8R1.4 Cc1cccc(n1)N TS47459 [0,0,0,0,0,1|3,0,0]=4 333 B8R1.4 Cc1cccc(n1)O TS01270 [0,0,0,0,0,1|3,0,0]=4 334 B8R1.4 Cc1cccc(n1)S TS05106 [0,0,0,0,0,1|3,0,0]=4 335 B8R1.4 Cc1ccnc(c1)Br TS08333 [0,0,0,0,0,1|2,0,0]=3 336 B8R1.4 Cc1ccnc(c1)C TS07700 [0,0,0,0,0,1|1,0,0]=2 337 B8R1.4 Cc1ccnc(c1)Cl TS55236 [0,0,0,0,0,1|2,0,0]=3 338 B8R1.4 Cc1ccnc(c1)F TS85429 [0,0,0,0,0,1|2,0,0]=3 339 B8R1.4 Cc1ccnc(c1)I TS33096 [0,0,0,0,0,1|2,0,0]=3 340 B8R1.4 Cc1ccnc(c1)O TS01045 [0,0,0,0,0,1|2,0,0]=3 341 B8R1.4 Cc1ccnc(n1)Br TS08334 [0,0,0,0,0,1|2,0,0]=3 342 B8R1.4 Cc1ccnc(n1)Cl TS00889 [0,0,0,0,0,1|2,0,0]=3 343 B8R1.4 Cc1ccnc(n1)N TS47413 [0,0,0,0,0,1|2,0,0]=3 344 B8R1.4 Cc1ccnc(n1)O TS01046 [0,0,0,0,0,1|2,0,0]=3 345 B8R1.4 Cc1ccnc(n1)S TS36140 [0,0,0,0,0,1|2,0,0]=3 346 B8R1.4 Cc1cncc(n1)C TS31775 [0,0,0,0,0,1|3,0,0]=4 347 B8R1.4 Cc1nccc(n1)Cl TS71022 [0,0,0,0,0,1|2,0,0]=3 348 B8R1.4 Cc1nccc(n1)O TS03106 [0,0,0,0,0,1|2,0,0]=3 349 B8R1.4 c1[nH]c(=O)[nH]c(=O)n1 TS16779 [0,0,0,0,0,1|3,0,0]=4 350 B8R1.4 c1[nH]c(=O)nc(n1)N TS71393 [0,0,0,0,0,1|3,0,0]=4 351 B8R1.4 c1c([nH]cnc1=O)S TS05324 [0,0,0,0,0,1|3,0,0]=4 352 B8R1.4 c1c(ncnc1Br)Br TS70823 [0,0,0,0,0,1|3,0,0]=4 353 B8R1.4 c1c(ncnc1Cl)Cl TS02916 [0,0,0,0,0,1|3,0,0]=4 354 B8R1.4 c1c(ncnc1Cl)N TS70900 [0,0,0,0,0,1|3,0,0]=4 355 B8R1.4 c1c(ncnc1Cl)O TS08422 [0,0,0,0,0,1|3,0,0]=4 356 B8R1.4 c1c(ncnc1F)F TS04569 [0,0,0,0,0,1|3,0,0]=4 357 B8R1.4 c1c(ncnc1I)I TS02929 [0,0,0,0,0,1|3,0,0]=4 358 B8R1.4 c1c(ncnc1N)N TS70822 [0,0,0,0,0,1|3,0,0]=4 359 B8R1.4 c1c(ncnc1O)O TS70839 [0,0,0,0,0,1|3,0,0]=4 360 B8R1.4 c1cnc([nH]c1=O)N TS47400 [0,0,0,0,0,1|3,0,0]=4 361 B8R1.4 c1cnc([nH]c1=O)N TS90232 [0,0,0,0,0,1|3,0,0]=4 362 B8R1.4 c1cnc(cc1Br)Br TS47198 [0,0,0,0,0,1|3,0,0]=4 363 B8R1.4 c1cnc(cc1Br)Cl TS85435 [0,0,0,0,0,1|3,0,0]=4 364 B8R1.4 c1cnc(cc1Br)F TS16945 [0,0,0,0,0,1|3,0,0]=4 365 B8R1.4 c1cnc(cc1Br)I TS54678 [0,0,0,0,0,1|3,0,0]=4 366 B8R1.4 c1cnc(cc1Br)N TS47392 [0,0,0,0,0,1|3,0,0]=4 367 B8R1.4 c1cnc(cc1Br)O TS70957 [0,0,0,0,0,1|3,0,0]=4 368 B8R1.4 c1cnc(cc1Cl)Br TS55100 [0,0,0,0,0,1|3,0,0]=4 369 B8R1.4 c1cnc(cc1Cl)Cl TS00617 [0,0,0,0,0,1|3,0,0]=4 370 B8R1.4 c1cnc(cc1Cl)Cl TS85445 [0,0,0,0,0,1|3,0,0]=4 371 B8R1.4 c1cnc(cc1Cl)F TS03044 [0,0,0,0,0,1|3,0,0]=4 372 B8R1.4 c1cnc(cc1Cl)N TS00747 [0,0,0,0,0,1|3,0,0]=4 373 B8R1.4 c1cnc(cc1Cl)O TS03047 [0,0,0,0,0,1|3,0,0]=4 374 B8R1.4 c1cnc(cc1F)Br TS08322 [0,0,0,0,0,1|3,0,0]=4 375 B8R1.4 c1cnc(cc1F)Cl TS55216 [0,0,0,0,0,1|3,0,0]=4 376 B8R1.4 c1cnc(cc1F)F TS47221 [0,0,0,0,0,1|3,0,0]=4 377 B8R1.4 c1cnc(cc1F)N TS00754 [0,0,0,0,0,1|3,0,0]=4 378 B8R1.4 c1cnc(cc1F)O TS32002 [0,0,0,0,0,1|3,0,0]=4 379 B8R1.4 c1cnc(cc1I)Br TS08326 [0,0,0,0,0,1|3,0,0]=4 380 B8R1.4 c1cnc(cc1I)Cl TS55222 [0,0,0,0,0,1|3,0,0]=4 381 B8R1.4 c1cnc(cc1I)F TS08421 [0,0,0,0,0,1|3,0,0]=4 382 B8R1.4 c1cnc(cc1I)I TS63698 [0,0,0,0,0,1|3,0,0]=4 383 B8R1.4 c1cnc(cc1I)N TS49694 [0,0,0,0,0,1|3,0,0]=4 384 B8R1.4 c1cnc(cc1N)Br TS70872 [0,0,0,0,0,1|3,0,0]=4 385 B8R1.4 c1cnc(cc1N)Cl TS75450 [0,0,0,0,0,1|3,0,0]=4 386 B8R1.4 c1cnc(cc1N)Cl TS89130 [0,0,0,0,0,1|3,0,0]=4 387 B8R1.4 c1cnc(cc1N)F TS01037 [0,0,0,0,0,1|3,0,0]=4 388 B8R1.4 c1cnc(cc1N)N TS59371 [0,0,0,0,0,1|3,0,0]=4 389 B8R1.4 c1cnc(cc1N)O TS02965 [0,0,0,0,0,1|3,0,0]=4 390 B8R1.4 c1cnc(cc1N)O TS86931 [0,0,0,0,0,1|3,0,0]=4 391 B8R1.4 c1cnc(cc1O)Br TS08324 [0,0,0,0,0,1|3,0,0]=4 392 B8R1.4 c1cnc(cc1O)Cl TS55220 [0,0,0,0,0,1|3,0,0]=4 393 B8R1.4 c1cnc(cc1O)F TS32003 [0,0,0,0,0,1|3,0,0]=4 394 B8R1.4 c1cnc(cc1O)N TS47399 [0,0,0,0,0,1|3,0,0]=4 395 B8R1.4 c1cnc(cc1O)O TS04243 [0,0,0,0,0,1|3,0,0]=4 396 B8R1.4 c1cnc(nc1Br)Br TS57012 [0,0,0,0,0,1|3,0,0]=4 397 B8R1.4 c1cnc(nc1Br)N TS86309 [0,0,0,0,0,1|3,0,0]=4 398 B8R1.4 c1cnc(nc1Cl)Cl TS00619 [0,0,0,0,0,1|3,0,0]=4 399 B8R1.4 c1cnc(nc1Cl)N TS00748 [0,0,0,0,0,1|3,0,0]=4 400 B8R1.4 c1cnc(nc1F)F TS32174 [0,0,0,0,0,1|3,0,0]=4 401 B8R1.4 c1cnc(nc1N)Cl TS02958 [0,0,0,0,0,1|3,0,0]=4 402 B8R1.4 c1cnc(nc1N)N TS31825 [0,0,0,0,0,1|3,0,0]=4 403 B8R1.4 c1cnc(nc1N)S TS05272 [0,0,0,0,0,1|3,0,0]=4 404 B8R1.4 c1cnc(nc1O)N TS04245 [0,0,0,0,0,1|3,0,0]=4 405 B8R1.4 c1cnc(nc1O)O TS39605 [0,0,0,0,0,1|3,0,0]=4 406 B8R1.4 c1nc(nc(n1)Cl)Cl TS00599 [0,0,0,0,0,1|3,0,0]=4 407 B8R1.4 c1nc(nc(n1)N)N TS04246 [0,0,0,0,0,1|3,0,0]=4 408 B8R1.5 CC1=C(CCCC1)C TS31858 [0,0,0,0,0,1|2,0,1]=4 409 B8R1.5 CC1=NCCCN1C TS04326 [0,0,0,0,0,1|2,0,1]=4 410 B8R1.5 Cc1c(cccn1)Br TS65908 [0,0,0,0,0,1|2,0,0]=3 411 B8R1.5 Cc1c(cccn1)Cl TS65978 [0,0,0,0,0,1|2,0,0]=3 412 B8R1.5 Cc1c(cccn1)F TS70573 [0,0,0,0,0,1|2,0,0]=3 413 B8R1.5 Cc1c(cccn1)I TS02809 [0,0,0,0,0,1|2,0,0]=3 414 B8R1.5 Cc1c(cccn1)N TS31778 [0,0,0,0,0,1|2,0,0]=3 415 B8R1.5 Cc1c(cccn1)O TS87617 [0,0,0,0,0,1|2,0,0]=3 416 B8R1.5 Cc1c(cncn1)Br TS17002 [0,0,0,0,0,1|2,0,0]=3 417 B8R1.5 Cc1c(cncn1)N TS03237 [0,0,0,0,0,1|2,0,0]=3 418 B8R1.5 Cc1c(nccn1)Br TS08309 [0,0,0,0,0,1|2,0,0]=3 419 B8R1.5 Cc1c(nccn1)C TS47169 [0,0,0,0,0,1|1,0,0]=2 420 B8R1.5 Cc1c(nccn1)Cl TS55202 [0,0,0,0,0,1|2,0,0]=3 421 B8R1.5 Cc1c(nccn1)I TS89593 [0,0,0,0,0,1|2,0,0]=3 422 B8R1.5 Cc1c(nccn1)N TS00719 [0,0,0,0,0,1|2,0,0]=3 423 B8R1.5 Cc1c(nccn1)O TS55386 [0,0,0,0,0,1|2,0,0]=3 424 B8R1.5 Cc1ccc[nH]c1=O TS55401 [0,0,0,0,0,1|2,0,1]=4 425 B8R1.5 Cc1cccc[n+]1C TS25681 [0,0,0,0,0,1|3,0,0]=4 426 B8R1.5 Cc1ccccc1Br TS00024 [0,0,0,0,0,1|3,0,0]=4 427 B8R1.5 Cc1ccccc1C TS04099 [0,0,0,0,0,1|2,0,0]=3 428 B8R1.5 Cc1ccccc1Cl TS36192 [0,0,0,0,0,1|3,0,0]=4 429 B8R1.5 Cc1ccccc1F TS31828 [0,0,0,0,0,1|3,0,0]=4 430 B8R1.5 Cc1ccccc1I TS49343 [0,0,0,0,0,1|3,0,0]=4 431 B8R1.5 Cc1ccccc1N TS40130 [0,0,0,0,0,1|3,0,0]=4 432 B8R1.5 Cc1ccccc1N TS46845 [0,0,0,0,0,1|3,0,0]=4 433 B8R1.5 Cc1ccccc1O TS31768 [0,0,0,0,0,1|3,0,0]=4 434 B8R1.5 Cc1ccccc1S TS05037 [0,0,0,0,0,1|3,0,0]=4 435 B8R1.5 Cc1cccnc1Br TS08310 [0,0,0,0,0,1|2,0,0]=3 436 B8R1.5 Cc1cccnc1C TS07903 [0,0,0,0,0,1|1,0,0]=2 437 B8R1.5 Cc1cccnc1Cl TS55203 [0,0,0,0,0,1|2,0,0]=3 438 B8R1.5 Cc1cccnc1F TS08402 [0,0,0,0,0,1|2,0,0]=3 439 B8R1.5 Cc1cccnc1I TS01069 [0,0,0,0,0,1|2,0,0]=3 440 B8R1.5 Cc1cccnc1N TS00720 [0,0,0,0,0,1|2,0,0]=3 441 B8R1.5 Cc1cccnc1N TS01794 [0,0,0,0,0,1|2,0,0]=3 442 B8R1.5 Cc1cccnc1O TS31800 [0,0,0,0,0,1|2,0,0]=3 443 B8R1.5 Cc1cccnc1[Zn+] TS26092 [0,0,0,0,0,1|2,0,0]=3 444 B8R1.5 Cc1ccn[nH]c1=O TS70611 [0,0,0,0,0,1|2,0,0]=3 445 B8R1.5 Cc1ccncc1Br TS09458 [0,0,0,0,0,1|2,0,0]=3 446 B8R1.5 Cc1ccncc1C TS00124 [0,0,0,0,0,1|1,0,0]=2 447 B8R1.5 Cc1ccncc1Cl TS65986 [0,0,0,0,0,1|2,0,0]=3 448 B8R1.5 Cc1ccncc1F TS70582 [0,0,0,0,0,1|2,0,0]=3 449 B8R1.5 Cc1ccncc1N TS02641 [0,0,0,0,0,1|2,0,0]=3 450 B8R1.5 Cc1ccncc1O TS03183 [0,0,0,0,0,1|2,0,0]=3 451 B8R1.5 Cc1ccnnc1Cl TS02026 [0,0,0,0,0,1|2,0,0]=3 452 B8R1.5 Cc1cnccc1Br TS39326 [0,0,0,0,0,1|2,0,0]=3 453 B8R1.5 Cc1cnccc1Br TS88793 [0,0,0,0,0,1|2,0,0]=3 454 B8R1.5 Cc1cnccc1F TS71122 [0,0,0,0,0,1|2,0,0]=3 455 B8R1.5 Cc1cnccc1N TS70892 [0,0,0,0,0,1|2,0,0]=3 456 B8R1.5 Cc1cnccc1O TS70666 [0,0,0,0,0,1|2,0,0]=3 457 B8R1.5 Cc1cncnc1Cl TS71045 [0,0,0,0,0,1|2,0,0]=3 458 B8R1.5 Cc1cncnc1O TS59515 [0,0,0,0,0,1|2,0,0]=3 459 B8R1.5 c1c(c(=O)nc[nH]1)O TS03331 [0,0,0,0,0,1|3,0,0]=4 460 B8R1.5 c1c(c(ncn1)Br)F TS13948 [0,0,0,0,0,1|3,0,0]=4 461 B8R1.5 c1c(c(ncn1)Cl)Br TS86680 [0,0,0,0,0,1|3,0,0]=4 462 B8R1.5 c1c(c(ncn1)Cl)Cl TS02902 [0,0,0,0,0,1|3,0,0]=4 463 B8R1.5 c1c(c(ncn1)Cl)I TS71042 [0,0,0,0,0,1|3,0,0]=4 464 B8R1.5 c1c(c(ncn1)Cl)N TS03235 [0,0,0,0,0,1|3,0,0]=4 465 B8R1.5 c1c(c(ncn1)I)Br TS85773 [0,0,0,0,0,1|3,0,0]=4 466 B8R1.5 c1c(c(ncn1)N)Br TS02982 [0,0,0,0,0,1|3,0,0]=4 467 B8R1.5 c1c(c(ncn1)N)N TS02893 [0,0,0,0,0,1|3,0,0]=4 468 B8R1.5 c1c(c(ncn1)O)Br TS91053 [0,0,0,0,0,1|3,0,0]=4 469 B8R1.5 c1c(c(ncn1)O)Cl TS86679 [0,0,0,0,0,1|3,0,0]=4 470 B8R1.5 c1c(c(ncn1)O)F TS03316 [0,0,0,0,0,1|3,0,0]=4 471 B8R1.5 c1c(c(ncn1)O)I TS91520 [0,0,0,0,0,1|3,0,0]=4 472 B8R1.5 c1cc(c(nc1)Br)Br TS47142 [0,0,0,0,0,1|3,0,0]=4 473 B8R1.5 c1cc(c(nc1)Br)Cl TS08294 [0,0,0,0,0,1|3,0,0]=4 474 B8R1.5 c1cc(c(nc1)Br)F TS08302 [0,0,0,0,0,1|3,0,0]=4 475 B8R1.5 c1cc(c(nc1)Br)N TS02623 [0,0,0,0,0,1|3,0,0]=4 476 B8R1.5 c1cc(c(nc1)Br)N TS20796 [0,0,0,0,0,1|3,0,0]=4 477 B8R1.5 c1cc(c(nc1)Br)O TS08304 [0,0,0,0,0,1|3,0,0]=4 478 B8R1.5 c1cc(c(nc1)Cl)Br TS16857 [0,0,0,0,0,1|3,0,0]=4 479 B8R1.5 c1cc(c(nc1)Cl)Cl TS47154 [0,0,0,0,0,1|3,0,0]=4 480 B8R1.5 c1cc(c(nc1)Cl)F TS55193 [0,0,0,0,0,1|3,0,0]=4 481 B8R1.5 c1cc(c(nc1)Cl)I TS55194 [0,0,0,0,0,1|3,0,0]=4 482 B8R1.5 c1cc(c(nc1)Cl)N TS88773 [0,0,0,0,0,1|3,0,0]=4 483 B8R1.5 c1cc(c(nc1)Cl)O TS05504 [0,0,0,0,0,1|3,0,0]=4 484 B8R1.5 c1cc(c(nc1)F)Br TS16866 [0,0,0,0,0,1|3,0,0]=4 485 B8R1.5 c1cc(c(nc1)F)Cl TS65972 [0,0,0,0,0,1|3,0,0]=4 486 B8R1.5 c1cc(c(nc1)F)F TS00561 [0,0,0,0,0,1|3,0,0]=4 487 B8R1.5 c1cc(c(nc1)F)I TS55327 [0,0,0,0,0,1|3,0,0]=4 488 B8R1.5 c1cc(c(nc1)F)N TS02630 [0,0,0,0,0,1|3,0,0]=4 489 B8R1.5 c1cc(c(nc1)F)N TS40702 [0,0,0,0,0,1|3,0,0]=4 490 B8R1.5 c1cc(c(nc1)F)O TS55326 [0,0,0,0,0,1|3,0,0]=4 491 B8R1.5 c1cc(c(nc1)I)Cl TS57282 [0,0,0,0,0,1|3,0,0]=4 492 B8R1.5 c1cc(c(nc1)I)F TS70569 [0,0,0,0,0,1|3,0,0]=4 493 B8R1.5 c1cc(c(nc1)I)I TS63699 [0,0,0,0,0,1|3,0,0]=4 494 B8R1.5 c1cc(c(nc1)I)N TS02634 [0,0,0,0,0,1|3,0,0]=4 495 B8R1.5 c1cc(c(nc1)I)O TS01068 [0,0,0,0,0,1|3,0,0]=4 496 B8R1.5 c1cc(c(nc1)N)Br TS08286 [0,0,0,0,0,1|3,0,0]=4 497 B8R1.5 c1cc(c(nc1)N)Cl TS47358 [0,0,0,0,0,1|3,0,0]=4 498 B8R1.5 c1cc(c(nc1)N)F TS47362 [0,0,0,0,0,1|3,0,0]=4 499 B8R1.5 c1cc(c(nc1)N)I TS47370 [0,0,0,0,0,1|3,0,0]=4 500 B8R1.5 c1cc(c(nc1)N)N TS00550 [0,0,0,0,0,1|3,0,0]=4 501 B8R1.5 c1cc(c(nc1)N)O TS07282 [0,0,0,0,0,1|3,0,0]=4 502 B8R1.5 c1cc(c(nc1)N)O TS47366 [0,0,0,0,0,1|3,0,0]=4 503 B8R1.5 c1cc(c(nc1)N)S TS36141 [0,0,0,0,0,1|3,0,0]=4 504 B8R1.5 c1cc(c(nc1)O)Br TS09496 [0,0,0,0,0,1|3,0,0]=4 505 B8R1.5 c1cc(c(nc1)O)Cl TS65974 [0,0,0,0,0,1|3,0,0]=4 506 B8R1.5 c1cc(c(nc1)O)F TS70564 [0,0,0,0,0,1|3,0,0]=4 507 B8R1.5 c1cc(c(nc1)O)N TS31820 [0,0,0,0,0,1|3,0,0]=4 508 B8R1.5 c1cc(c(nc1)O)O TS04242 [0,0,0,0,0,1|3,0,0]=4 509 B8R1.5 c1cc(c(nc1)S)O TS05265 [0,0,0,0,0,1|3,0,0]=4 510 B8R1.5 c1cn[nH]c(=O)c1Cl TS90743 [0,0,0,0,0,1|3,0,0]=4 511 B8R1.5 c1cnc(c(n1)Cl)Cl TS47153 [0,0,0,0,0,1|3,0,0]=4 512 B8R1.5 c1cnc(c(n1)N)Br TS08285 [0,0,0,0,0,1|3,0,0]=4 513 B8R1.5 c1cnc(c(n1)N)Cl TS05505 [0,0,0,0,0,1|3,0,0]=4 514 B8R1.5 c1cnc(c(n1)N)N TS00549 [0,0,0,0,0,1|3,0,0]=4 515 B8R1.5 c1cnc(c(n1)O)O TS04272 [0,0,0,0,0,1|3,0,0]=4 516 B8R1.5 c1cncc(c1Br)Br TS02534 [0,0,0,0,0,1|3,0,0]=4 517 B8R1.5 c1cncc(c1Br)Cl TS09572 [0,0,0,0,0,1|3,0,0]=4 518 B8R1.5 c1cncc(c1Br)F TS88832 [0,0,0,0,0,1|3,0,0]=4 519 B8R1.5 c1cncc(c1Br)I TS54679 [0,0,0,0,0,1|3,0,0]=4 520 B8R1.5 c1cncc(c1Br)N TS65852 [0,0,0,0,0,1|3,0,0]=4 521 B8R1.5 c1cncc(c1Br)O TS09582 [0,0,0,0,0,1|3,0,0]=4 522 B8R1.5 c1cncc(c1Cl)Br TS52758 [0,0,0,0,0,1|3,0,0]=4 523 B8R1.5 c1cncc(c1Cl)Br TS65918 [0,0,0,0,0,1|3,0,0]=4 524 B8R1.5 c1cncc(c1Cl)Cl TS15363 [0,0,0,0,0,1|3,0,0]=4 525 B8R1.5 c1cncc(c1Cl)Cl TS65745 [0,0,0,0,0,1|3,0,0]=4 526 B8R1.5 c1cncc(c1Cl)I TS57279 [0,0,0,0,0,1|3,0,0]=4 527 B8R1.5 c1cncc(c1Cl)N TS65854 [0,0,0,0,0,1|3,0,0]=4 528 B8R1.5 c1cncc(c1Cl)O TS09640 [0,0,0,0,0,1|3,0,0]=4 529 B8R1.5 c1cncc(c1F)Br TS09450 [0,0,0,0,0,1|3,0,0]=4 530 B8R1.5 c1cncc(c1F)Cl TS36634 [0,0,0,0,0,1|3,0,0]=4 531 B8R1.5 c1cncc(c1F)F TS32143 [0,0,0,0,0,1|3,0,0]=4 532 B8R1.5 c1cncc(c1I)Cl TS02697 [0,0,0,0,0,1|3,0,0]=4 533 B8R1.5 c1cncc(c1I)Cl TS85392 [0,0,0,0,0,1|3,0,0]=4 534 B8R1.5 c1cncc(c1I)F TS50244 [0,0,0,0,0,1|3,0,0]=4 535 B8R1.5 c1cncc(c1I)N TS09721 [0,0,0,0,0,1|3,0,0]=4 536 B8R1.5 c1cncc(c1I)N TS88838 [0,0,0,0,0,1|3,0,0]=4 537 B8R1.5 c1cncc(c1N)F TS70882 [0,0,0,0,0,1|3,0,0]=4 538 B8R1.5 c1cncc(c1N)F TS85432 [0,0,0,0,0,1|3,0,0]=4 539 B8R1.5 c1cncc(c1N)I TS70887 [0,0,0,0,0,1|3,0,0]=4 540 B8R1.5 c1cncc(c1N)N TS02530 [0,0,0,0,0,1|3,0,0]=4 541 B8R1.5 c1cncc(c1O)Br TS09465 [0,0,0,0,0,1|3,0,0]=4 542 B8R1.5 c1cncc(c1O)Cl TS02695 [0,0,0,0,0,1|3,0,0]=4 543 B8R1.5 c1cncc(c1O)F TS02748 [0,0,0,0,0,1|3,0,0]=4 544 B8R1.5 c1cncc(c1O)N TS65860 [0,0,0,0,0,1|3,0,0]=4 545 B8R1.5 c1cncc(c1O)O TS59374 [0,0,0,0,0,1|3,0,0]=4 546 B8R1.5 c1cnnc(c1Cl)Cl TS90584 [0,0,0,0,0,1|3,0,0]=4 547 B5R0.1 CC(=CC=C)C TS03470 [1,0,1,0,0,0|2,0,0]=4 548 B5R0.1 CC(=CC=O)C TS03497 [1,0,1,0,0,0|1,1,0]=4 549 B5R0.1 CC(=CCS)C TS03985 [1,0,1,0,0,0|1,0,1]=4 550 B5R0.1 CC(=O)C=NO TS03554 [1,0,1,0,0,0|1,1,0]=4 551 B5R0.2 CC=CC=CC TS71681 [1,0,1,0,0,0|1,0,0]=3 552 B5R0.2 CC=CC=CC TS71684 [1,0,1,0,0,0|1,0,0]=3 553 B5R0.2 CCOC=CC TS71751 [1,0,1,0,0,0|0,1,1]=4 554 B5R0.3 CC(=CN)C=O TS07741 [1,0,1,0,0,0|1,0,1]=4 555 B5R0.3 CC=C(C)C=C TS03466 [1,0,1,0,0,0|1,0,0]=3 556 B5R0.3 CC=C(C)C=C TS71680 [1,0,1,0,0,0|1,0,0]=3 557 B5R0.3 CC=C(C)C=O TS03488 [1,0,1,0,0,0|0,1,0]=3 558 B5R0.3 CC=C(C=O)Cl TS04052 [1,0,1,0,0,0|1,1,0]=4 559 B5R0.3 CCC(=NO)C TS03558 [1,0,1,0,0,0|0,1,1]=4 560 B5R0.5 CC(=C(C)Br)C TS07531 [1,0,1,0,0,0|1,0,1]=4 561 B5R0.5 CC(=C(C)C)C TS71721 [1,0,1,0,0,0|1,0,1]=4 562 B5R0.5 CC(=C(C)[NH3+])C TS04005 [1,0,1,0,0,0|0,0,2]=4 563 B5R0.5 CC(=C)C(=C)C TS71685 [1,0,1,0,0,0|1,0,0]=3 564 B5R0.5 CC(=C)C(=O)C TS03485 [1,0,1,0,0,0|0,1,0]=3 565 B5R0.5 CC(=C)C(=O)Cl TS56226 [1,0,1,0,0,0|1,1,0]=4 566 B5R0.5 CC(=C)C(=O)F TS03570 [1,0,1,0,0,0|1,1,0]=4 567 B5R0.5 CC(=C)C(=O)N TS71737 [1,0,1,0,0,0|1,0,1]=4 568 B5R0.5 CC(=C)C(=O)O TS56224 [1,0,1,0,0,0|1,1,0]=4 569 B5R0.5 CC(=C)C(=O)[O-] TS03649 [1,0,1,0,0,0|1,1,0]=4 570 B5R0.5 CC(=C)C(=O)[O-] TS04134 [1,0,1,0,0,0|1,1,0]=4 571 B5R0.5 CC(=C)C(=O)[O-] TS17588 [1,0,1,0,0,0|1,1,0]=4 572 B5R0.5 CC(=C)C(=O)[O-] TS17954 [1,0,1,0,0,0|1,1,0]=4 573 B5R0.5 CC(=C)C(=O)[O-] TS20934 [1,0,1,0,0,0|1,1,0]=4 574 B5R0.5 CC(=C)C(=O)[O-] TS25799 [1,0,1,0,0,0|1,1,0]=4 575 B5R0.5 CC(=C)C(=O)[O-] TS35997 [1,0,1,0,0,0|1,1,0]=4 576 B5R0.5 CC(=C)C(=O)[O-] TS45223 [1,0,1,0,0,0|1,1,0]=4 577 B5R0.5 CC(=C)C(=O)[O-] TS60851 [1,0,1,0,0,0|1,1,0]=4 578 B5R0.5 CC(=C)C(=O)[O-] TS67081 [1,0,1,0,0,0|1,1,0]=4 579 B5R0.5 CC(=C)C(=O)[O-] TS68528 [1,0,1,0,0,0|1,1,0]=4 580 B5R0.5 CC(=C)C(=O)[O-] TS70135 [1,0,1,0,0,0|1,1,0]=4 581 B5R0.5 CC(=C)C(=O)[O-] TS78671 [1,0,1,0,0,0|1,1,0]=4 582 B5R0.5 CC(=O)C(=O)C TS03530 [1,0,1,0,0,0|1,1,0]=4 583 B5R0.5 CC(C(=C)C)O TS71758 [1,0,1,0,0,0|0,1,1]=4 584 B5R0.5 CC(C(=O)C)S TS60015 [1,0,1,0,0,0|1,0,1]=4 585 B5R0.5 CC(C)C(=C)C TS71720 [1,0,1,0,0,0|1,0,1]=4 586 B5R1.1 C1C=CC=C1 TS02712 [2,0,0,0,0,0|2,0,0]=4 587 B5R1.1 [cH-]1cccc1 TS03571 [2,0,0,0,0,0|2,0,0]=4 588 B5R1.1 [cH-]1cccc1 TS16106 [2,0,0,0,0,0|2,0,0]=4 589 B5R1.1 [cH-]1cccc1 TS27849 [2,0,0,0,0,0|2,0,0]=4 590 B5R1.1 [cH-]1cccc1 TS48823 [2,0,0,0,0,0|2,0,0]=4 591 B5R1.1 [cH-]1cccc1 TS53175 [2,0,0,0,0,0|2,0,0]=4 592 B5R1.1 [cH-]1cccc1 TS58447 [2,0,0,0,0,0|2,0,0]=4 593 B5R1.1 c1[nH]ncn1 TS00348 [2,0,0,0,0,0|2,0,0]=4 594 B5R1.1 c1c[nH]nc1 TS39604 [2,0,0,0,0,0|2,0,0]=4 595 B5R1.1 c1cc[nH]c1 TS39606 [2,0,0,0,0,0|1,0,1]=4 596 B5R1.1 c1ccoc1 TS70860 [2,0,0,0,0,0|1,1,0]=4 597 B5R1.1 c1ccsc1 TS00282 [2,0,0,0,0,0|1,0,0]=3 598 B5R1.1 c1cnc[nH]1 TS04054 [2,0,0,0,0,0|1,0,0]=3 599 B5R1.1 c1cnc[nH]1 TS74504 [2,0,0,0,0,0|1,0,0]=3 600 B5R1.1 c1cnn[nH]1 TS46944 [2,0,0,0,0,0|2,0,0]=4 601 B5R1.1 c1cnoc1 TS56202 [2,0,0,0,0,0|2,0,0]=4 602 B5R1.1 c1cnsc1 TS56199 [2,0,0,0,0,0|2,0,0]=4 603 B5R1.1 c1cocn1 TS03082 [2,0,0,0,0,0|0,1,0]=3 604 B5R1.1 c1cscn1 TS01819 [2,0,0,0,0,0|0,0,0]=2 605 B5R1.1 c1nncs1 TS71742 [2,0,0,0,0,0|1,0,0]=3 606 B7R0.4 CC=CC=CC(=O)C TS31841 [0,1,1,0,0,0|2,0,0]=4 607 B7R1.1 C#Cc1cccs1 TS59968 [1,1,0,0,0,0|1,0,1]=4 608 B7R1.1 C#Cc1ccsc1 TS70562 [1,1,0,0,0,0|1,0,1]=4 609 B7R1.1 CCc1[nH]ccn1 TS31379 [1,1,0,0,0,0|2,0,0]=4 610 B7R1.1 CCc1cc[nH]c1 TS03698 [1,1,0,0,0,0|1,0,1]=4 611 B7R1.1 CCc1ccc[nH]1 TS03700 [1,1,0,0,0,0|1,0,1]=4 612 B7R1.1 CCc1ccco1 TS31365 [1,1,0,0,0,0|1,1,0]=4 613 B7R1.1 CCc1cccs1 TS04335 [1,1,0,0,0,0|1,0,0]=3 614 B7R1.1 CCc1ccsc1 TS04333 [1,1,0,0,0,0|1,0,0]=3 615 B7R1.1 CCc1nccs1 TS32027 [1,1,0,0,0,0|2,0,0]=4 616 B7R1.1 CCn1cccn1 TS77180 [1,1,0,0,0,0|2,0,0]=4 617 B7R1.1 CCn1ccnc1 TS31376 [1,1,0,0,0,0|2,0,0]=4 618 B7R1.1 CCn1cncn1 TS00433 [1,1,0,0,0,0|2,0,0]=4 619 B7R1.1 CNc1ccn[nH]1 TS91536 [1,1,0,0,0,0|2,0,0]=4 620 B7R1.1 CNc1cnco1 TS01626 [1,1,0,0,0,0|0,1,0]=3 621 B7R1.1 CNc1cncs1 TS91086 [1,1,0,0,0,0|0,0,0]=2 622 B7R1.1 CNc1cocn1 TS01625 [1,1,0,0,0,0|0,1,0]=3 623 B7R1.1 CNc1cocn1 TS71270 [1,1,0,0,0,0|0,1,0]=3 624 B7R1.1 CNc1ncco1 TS05943 [1,1,0,0,0,0|2,0,0]=4 625 B7R1.1 COc1ccco1 TS03757 [1,1,0,0,0,0|1,1,0]=4 626 B7R1.1 COc1cccs1 TS39279 [1,1,0,0,0,0|1,0,0]=3 627 B7R1.1 COc1ccsc1 TS70649 [1,1,0,0,0,0|1,0,0]=3 628 B7R1.1 CSc1c[nH]cn1 TS04457 [1,1,0,0,0,0|1,0,0]=3 629 B7R1.1 CSc1cccs1 TS05614 [1,1,0,0,0,0|1,0,0]=3 630 B7R1.1 CSc1ccsc1 TS05615 [1,1,0,0,0,0|1,0,0]=3 631 B7R1.1 CSc1nccs1 TS36627 [1,1,0,0,0,0|2,0,0]=4 632 B7R1.1 c1[nH]nc(n1)CN TS31419 [1,1,0,0,0,0|2,0,0]=4 633 B7R1.1 c1c([nH]cn1)CO TS89152 [1,1,0,0,0,0|1,0,0]=3 634 B7R1.1 c1c(cn[nH]1)CCl TS60362 [1,1,0,0,0,0|2,0,0]=4 635 B7R1.1 c1c(cn[nH]1)CN TS91237 [1,1,0,0,0,0|2,0,0]=4 636 B7R1.1 c1c(cn[nH]1)CO TS91560 [1,1,0,0,0,0|2,0,0]=4 637 B7R1.1 c1c(con1)CBr TS42379 [1,1,0,0,0,0|2,0,0]=4 638 B7R1.1 c1c(con1)CCl TS32310 [1,1,0,0,0,0|2,0,0]=4 639 B7R1.1 c1c(con1)CN TS05942 [1,1,0,0,0,0|2,0,0]=4 640 B7R1.1 c1c(con1)CN TS91590 [1,1,0,0,0,0|2,0,0]=4 641 B7R1.1 c1c(con1)CO TS31465 [1,1,0,0,0,0|2,0,0]=4 642 B7R1.1 c1c(nc[nH]1)C#N TS71086 [1,1,0,0,0,0|1,0,1]=4 643 B7R1.1 c1c(nc[nH]1)C=O TS01483 [1,1,0,0,0,0|1,0,1]=4 644 B7R1.1 c1c(nc[nH]1)CCl TS10267 [1,1,0,0,0,0|1,0,0]=3 645 B7R1.1 c1c(nc[nH]1)CO TS70769 [1,1,0,0,0,0|1,0,0]=3 646 B7R1.1 c1c(nco1)C#N TS03663 [1,1,0,0,0,0|0,1,1]=4 647 B7R1.1 c1c(nco1)C=O TS71269 [1,1,0,0,0,0|0,1,1]=4 648 B7R1.1 c1c(nco1)CO TS90371 [1,1,0,0,0,0|0,1,0]=3 649 B7R1.1 c1c(ncs1)C#N TS03070 [1,1,0,0,0,0|0,0,1]=3 650 B7R1.1 c1c(ncs1)C=O TS01721 [1,1,0,0,0,0|0,0,1]=3 651 B7R1.1 c1c(ncs1)CN TS09978 [1,1,0,0,0,0|0,0,0]=2 652 B7R1.1 c1c(ncs1)CN TS88491 [1,1,0,0,0,0|0,0,0]=2 653 B7R1.1 c1c(ncs1)CO TS04539 [1,1,0,0,0,0|0,0,0]=2 654 B7R1.1 c1c(nn[nH]1)CN TS05945 [1,1,0,0,0,0|2,0,0]=4 655 B7R1.1 c1c(nn[nH]1)CO TS31474 [1,1,0,0,0,0|2,0,0]=4 656 B7R1.1 c1c(nns1)C=O TS32058 [1,1,0,0,0,0|1,0,1]=4 657 B7R1.1 c1c(ocn1)C#N TS03664 [1,1,0,0,0,0|0,1,1]=4 658 B7R1.1 c1c(ocn1)C=O TS01172 [1,1,0,0,0,0|0,1,1]=4 659 B7R1.1 c1c(ocn1)CBr TS42378 [1,1,0,0,0,0|0,1,0]=3 660 B7R1.1 c1c(ocn1)CCl TS32309 [1,1,0,0,0,0|0,1,0]=3 661 B7R1.1 c1c(ocn1)CO TS91185 [1,1,0,0,0,0|0,1,0]=3 662 B7R1.1 c1c(scn1)C=O TS55509 [1,1,0,0,0,0|0,0,1]=3 663 B7R1.1 c1c(scn1)CO TS71321 [1,1,0,0,0,0|0,0,0]=2 664 B7R1.1 c1c[nH]nc1CO TS88889 [1,1,0,0,0,0|2,0,0]=4 665 B7R1.1 c1cc([nH]c1)CN TS31377 [1,1,0,0,0,0|1,0,1]=4 666 B7R1.1 c1cc(oc1)CN TS03749 [1,1,0,0,0,0|1,1,0]=4 667 B7R1.1 c1cc(oc1)CO TS03766 [1,1,0,0,0,0|1,1,0]=4 668 B7R1.1 c1cc(oc1)CS TS32087 [1,1,0,0,0,0|1,1,0]=4 669 B7R1.1 c1cc(sc1)C#N TS65659 [1,1,0,0,0,0|1,0,1]=4 670 B7R1.1 c1cc(sc1)C=O TS65660 [1,1,0,0,0,0|1,0,1]=4 671 B7R1.1 c1cc(sc1)CCl TS01778 [1,1,0,0,0,0|1,0,0]=3 672 B7R1.1 c1cc(sc1)CN TS65663 [1,1,0,0,0,0|1,0,0]=3 673 B7R1.1 c1cc(sc1)CO TS32088 [1,1,0,0,0,0|1,0,0]=3 674 B7R1.1 c1cc(sc1)CS TS05613 [1,1,0,0,0,0|1,0,0]=3 675 B7R1.1 c1cn(cn1)CO TS03775 [1,1,0,0,0,0|2,0,0]=4 676 B7R1.1 c1cnc([nH]1)CCl TS10266 [1,1,0,0,0,0|2,0,0]=4 677 B7R1.1 c1cnc([nH]1)CN TS88455 [1,1,0,0,0,0|2,0,0]=4 678 B7R1.1 c1cnc([nH]1)CO TS03774 [1,1,0,0,0,0|2,0,0]=4 679 B7R1.1 c1cnc([nH]1)CO TS05944 [1,1,0,0,0,0|2,0,0]=4 680 B7R1.1 c1cnn(c1)CO TS59362 [1,1,0,0,0,0|2,0,0]=4 681 B7R1.1 c1cnoc1CN TS01391 [1,1,0,0,0,0|2,0,0]=4 682 B7R1.1 c1cnoc1CN TS56201 [1,1,0,0,0,0|2,0,0]=4 683 B7R1.1 c1cnoc1CO TS31470 [1,1,0,0,0,0|2,0,0]=4 684 B7R1.1 c1coc(n1)CCl TS55279 [1,1,0,0,0,0|2,0,0]=4 685 B7R1.1 c1coc(n1)CO TS89980 [1,1,0,0,0,0|2,0,0]=4 686 B7R1.1 c1cocc1CN TS31397 [1,1,0,0,0,0|1,1,0]=4 687 B7R1.1 c1cocc1CN TS36795 [1,1,0,0,0,0|1,1,0]=4 688 B7R1.1 c1cocc1CO TS02782 [1,1,0,0,0,0|1,1,0]=4 689 B7R1.1 c1conc1CCl TS09441 [1,1,0,0,0,0|2,0,0]=4 690 B7R1.1 c1conc1CN TS03776 [1,1,0,0,0,0|2,0,0]=4 691 B7R1.1 c1conc1CO TS31471 [1,1,0,0,0,0|2,0,0]=4 692 B7R1.1 c1csc(n1)CCl TS55280 [1,1,0,0,0,0|2,0,0]=4 693 B7R1.1 c1csc(n1)CN TS04455 [1,1,0,0,0,0|2,0,0]=4 694 B7R1.1 c1csc(n1)CN TS09110 [1,1,0,0,0,0|2,0,0]=4 695 B7R1.1 c1csc(n1)CO TS01720 [1,1,0,0,0,0|2,0,0]=4 696 B7R1.1 c1cscc1C#N TS31806 [1,1,0,0,0,0|1,0,1]=4 697 B7R1.1 c1cscc1C=O TS70719 [1,1,0,0,0,0|1,0,1]=4 698 B7R1.1 c1cscc1CBr TS65954 [1,1,0,0,0,0|1,0,0]=3 699 B7R1.1 c1cscc1CCl TS36736 [1,1,0,0,0,0|1,0,0]=3 700 B7R1.1 c1cscc1CN TS86063 [1,1,0,0,0,0|1,0,0]=3 701 B7R1.1 c1cscc1CO TS70716 [1,1,0,0,0,0|1,0,0]=3 702 B7R1.1 c1csnc1CN TS88909 [1,1,0,0,0,0|2,0,0]=4 703 B7R1.1 c1nc(no1)CCl TS04764 [1,1,0,0,0,0|1,1,0]=4 704 B7R1.1 c1nc(no1)CN TS31475 [1,1,0,0,0,0|1,1,0]=4 705 B7R1.1 c1ncn(n1)CCl TS46937 [1,1,0,0,0,0|2,0,0]=4 706 B7R1.1 c1ncn(n1)CO TS31473 [1,1,0,0,0,0|2,0,0]=4 707 B7R1.1 c1nnc(o1)CN TS03809 [1,1,0,0,0,0|1,1,0]=4 708 B7R1.1 c1nnc(s1)CN TS88465 [1,1,0,0,0,0|1,0,0]=3 709 B7R1.1 c1nnc(s1)CO TS88462 [1,1,0,0,0,0|1,0,0]=3 710 B7R1.2 C1C(=N)N=C(S1)N TS41074 [1,1,0,0,0,0|1,0,1]=4 711 B7R1.2 CC1=CCC(=O)O1 TS03764 [1,1,0,0,0,0|1,1,0]=4 712 B7R1.2 Cc1[nH]c(nn1)C TS31398 [1,1,0,0,0,0|2,0,0]=4 713 B7R1.2 Cc1[nH]c(nn1)N TS02652 [1,1,0,0,0,0|2,0,0]=4 714 B7R1.2 Cc1[nH]cc(n1)Br TS70962 [1,1,0,0,0,0|2,0,0]=4 715 B7R1.2 Cc1[nH]cc(n1)I TS08883 [1,1,0,0,0,0|2,0,0]=4 716 B7R1.2 Cc1c[nH]c(=O)[nH]1 TS03772 [1,1,0,0,0,0|1,0,1]=4 717 B7R1.2 Cc1c[nH]c(n1)C TS00643 [1,1,0,0,0,0|1,0,0]=3 718 B7R1.2 Cc1cc([nH]c1)C TS00646 [1,1,0,0,0,0|1,0,1]=4 719 B7R1.2 Cc1cc(cs1)Br TS70964 [1,1,0,0,0,0|1,0,0]=3 720 B7R1.2 Cc1cc(n[nH]1)C TS65819 [1,1,0,0,0,0|2,0,0]=4 721 B7R1.2 Cc1cc(n[nH]1)Cl TS04650 [1,1,0,0,0,0|2,0,0]=4 722 B7R1.2 Cc1cc(n[nH]1)N TS55479 [1,1,0,0,0,0|2,0,0]=4 723 B7R1.2 Cc1cc(no1)Br TS65934 [1,1,0,0,0,0|2,0,0]=4 724 B7R1.2 Cc1cc(no1)N TS48907 [1,1,0,0,0,0|2,0,0]=4 725 B7R1.2 Cc1cc(no1)N TS60000 [1,1,0,0,0,0|2,0,0]=4 726 B7R1.2 Cc1cc(no1)O TS31468 [1,1,0,0,0,0|2,0,0]=4 727 B7R1.2 Cc1cc(on1)C TS08855 [1,1,0,0,0,0|2,0,0]=4 728 B7R1.2 Cc1cc(on1)N TS02058 [1,1,0,0,0,0|2,0,0]=4 729 B7R1.2 Cc1cc(sc1)C TS04334 [1,1,0,0,0,0|1,0,0]=3 730 B7R1.2 Cc1cc(sn1)Br TS60427 [1,1,0,0,0,0|2,0,0]=4 731 B7R1.2 Cc1cc(sn1)N TS03230 [1,1,0,0,0,0|2,0,0]=4 732 B7R1.2 Cc1ccc([nH]1)C TS59928 [1,1,0,0,0,0|1,0,1]=4 733 B7R1.2 Cc1ccc(o1)C TS31370 [1,1,0,0,0,0|1,1,0]=4 734 B7R1.2 Cc1ccc(s1)Br TS55129 [1,1,0,0,0,0|1,0,0]=3 735 B7R1.2 Cc1ccc(s1)C TS04332 [1,1,0,0,0,0|1,0,0]=3 736 B7R1.2 Cc1ccc(s1)Cl TS00916 [1,1,0,0,0,0|1,0,0]=3 737 B7R1.2 Cc1ccc(s1)I TS23773 [1,1,0,0,0,0|1,0,0]=3 738 B7R1.2 Cc1ccn(n1)C TS39993 [1,1,0,0,0,0|2,0,0]=4 739 B7R1.2 Cc1cnc([nH]1)N TS31400 [1,1,0,0,0,0|1,0,0]=3 740 B7R1.2 Cc1cnc([nH]1)N TS36796 [1,1,0,0,0,0|1,0,0]=3 741 B7R1.2 Cc1cnc(s1)Br TS55128 [1,1,0,0,0,0|0,0,0]=2 742 B7R1.2 Cc1cnc(s1)C TS32026 [1,1,0,0,0,0|0,0,0]=2 743 B7R1.2 Cc1cnc(s1)Cl TS60279 [1,1,0,0,0,0|0,0,0]=2 744 B7R1.2 Cc1cnn(c1)C TS31378 [1,1,0,0,0,0|2,0,0]=4 745 B7R1.2 Cc1coc(n1)C TS31396 [1,1,0,0,0,0|0,1,0]=3 746 B7R1.2 Cc1coc(n1)N TS71223 [1,1,0,0,0,0|0,1,0]=3 747 B7R1.2 Cc1csc(n1)Br TS08335 [1,1,0,0,0,0|0,0,0]=2 748 B7R1.2 Cc1csc(n1)C TS00648 [1,1,0,0,0,0|0,0,0]=2 749 B7R1.2 Cc1csc(n1)Cl TS00890 [1,1,0,0,0,0|0,0,0]=2 750 B7R1.2 Cc1csc(n1)N TS47415 [1,1,0,0,0,0|0,0,0]=2 751 B7R1.2 Cc1csc(n1)N TS47417 [1,1,0,0,0,0|0,0,0]=2 752 B7R1.2 Cc1csc(n1)S TS36626 [1,1,0,0,0,0|0,0,0]=2 753 B7R1.2 Cc1nc(cs1)Br TS46374 [1,1,0,0,0,0|1,0,0]=3 754 B7R1.2 Cc1nc(sn1)Cl TS03269 [1,1,0,0,0,0|1,0,0]=3 755 B7R1.2 Cc1nc(sn1)N TS60419 [1,1,0,0,0,0|1,0,0]=3 756 B7R1.2 Cc1nnc(o1)N TS09106 [1,1,0,0,0,0|1,1,0]=4 757 B7R1.2 Cc1nnc(s1)Br TS08355 [1,1,0,0,0,0|1,0,0]=3 758 B7R1.2 Cc1nnc(s1)C TS04456 [1,1,0,0,0,0|1,0,0]=3 759 B7R1.2 Cc1nnc(s1)N TS39781 [1,1,0,0,0,0|1,0,0]=3 760 B7R1.2 Cc1nnc(s1)S TS05770 [1,1,0,0,0,0|1,0,0]=3 761 B7R1.2 Cn1cc(cn1)Br TS70943 [1,1,0,0,0,0|2,0,0]=4 762 B7R1.2 Cn1cc(cn1)Cl TS71016 [1,1,0,0,0,0|2,0,0]=4 763 B7R1.2 Cn1cc(cn1)I TS71181 [1,1,0,0,0,0|2,0,0]=4 764 B7R1.2 Cn1cc(cn1)N TS90319 [1,1,0,0,0,0|2,0,0]=4 765 B7R1.2 Cn1cc(nc1)Br TS70942 [1,1,0,0,0,0|2,0,0]=4 766 B7R1.2 Cn1cc(nc1)I TS71180 [1,1,0,0,0,0|2,0,0]=4 767 B7R1.2 Cn1ccc(n1)Br TS16852 [1,1,0,0,0,0|2,0,0]=4 768 B7R1.2 Cn1ccc(n1)I TS89582 [1,1,0,0,0,0|2,0,0]=4 769 B7R1.2 Cn1ccc(n1)N TS00475 [1,1,0,0,0,0|2,0,0]=4 770 B7R1.2 Cn1ccc(n1)N TS72253 [1,1,0,0,0,0|2,0,0]=4 771 B7R1.2 Cn1cnc(n1)Br TS42380 [1,1,0,0,0,0|2,0,0]=4 772 B7R1.2 c1(nc(=S)ss1)N TS40925 [1,1,0,0,0,0|2,0,0]=4 773 B7R1.2 c1(nc(sn1)Cl)Br TS59605 [1,1,0,0,0,0|2,0,0]=4 774 B7R1.2 c1(nc(sn1)Cl)Cl TS10536 [1,1,0,0,0,0|2,0,0]=4 775 B7R1.2 c1(nc(sn1)Cl)N TS06021 [1,1,0,0,0,0|2,0,0]=4 776 B7R1.2 c1(nnc(s1)Br)N TS03245 [1,1,0,0,0,0|2,0,0]=4 777 B7R1.2 c1(nnc(s1)N)N TS04581 [1,1,0,0,0,0|2,0,0]=4 778 B7R1.2 c1(nnc(s1)S)N TS36782 [1,1,0,0,0,0|2,0,0]=4 779 B7R1.2 c1(nnc(s1)S)S TS24260 [1,1,0,0,0,0|2,0,0]=4 780 B7R1.2 c1(nnc(s1)S)S TS40924 [1,1,0,0,0,0|2,0,0]=4 781 B7R1.2 c1c(csc1Br)Br TS00598 [1,1,0,0,0,0|2,0,0]=4 782 B7R1.2 c1c(csc1Cl)Br TS16934 [1,1,0,0,0,0|2,0,0]=4 783 B7R1.2 c1c(csc1Cl)N TS86871 [1,1,0,0,0,0|2,0,0]=4 784 B7R1.2 c1c(nc([nH]1)Br)Br TS52250 [1,1,0,0,0,0|2,0,0]=4 785 B7R1.2 c1c(nc(s1)Br)Br TS00597 [1,1,0,0,0,0|1,0,0]=3 786 B7R1.2 c1c(nc(s1)Br)N TS08865 [1,1,0,0,0,0|1,0,0]=3 787 B7R1.2 c1c(nc(s1)Cl)Br TS54117 [1,1,0,0,0,0|1,0,0]=3 788 B7R1.2 c1c(nc(s1)Cl)Cl TS00622 [1,1,0,0,0,0|1,0,0]=3 789 B7R1.2 c1c(nc(s1)N)Br TS47393 [1,1,0,0,0,0|1,0,0]=3 790 B7R1.2 c1c(sc(n1)Br)Br TS47253 [1,1,0,0,0,0|1,0,0]=3 791 B7R1.2 c1c(sc(n1)Br)Cl TS87424 [1,1,0,0,0,0|1,0,0]=3 792 B7R1.2 c1c(sc(n1)Br)F TS86403 [1,1,0,0,0,0|1,0,0]=3 793 B7R1.2 c1c(sc(n1)Cl)Cl TS87233 [1,1,0,0,0,0|1,0,0]=3 794 B7R1.2 c1c(sc(n1)N)Br TS44723 [1,1,0,0,0,0|1,0,0]=3 795 B7R1.2 c1c(sc(n1)N)Cl TS12956 [1,1,0,0,0,0|1,0,0]=3 796 B7R1.2 c1c(sc(n1)N)Cl TS71481 [1,1,0,0,0,0|1,0,0]=3 797 B7R1.2 c1c(sc(n1)N)F TS32993 [1,1,0,0,0,0|1,0,0]=3 798 B7R1.2 c1c(sc(n1)S)N TS05769 [1,1,0,0,0,0|1,0,0]=3 799 B7R1.2 c1cc(sc1Br)Br TS39628 [1,1,0,0,0,0|2,0,0]=4 800 B7R1.2 c1cc(sc1Cl)Br TS18509 [1,1,0,0,0,0|2,0,0]=4 801 B7R1.2 c1cc(sc1Cl)Cl TS10273 [1,1,0,0,0,0|2,0,0]=4 802 B7R1.2 c1cc(sc1Cl)[Zn+] TS68672 [1,1,0,0,0,0|2,0,0]=4 803 B7R1.2 c1cc(sc1I)I TS63999 [1,1,0,0,0,0|2,0,0]=4 804 B9R1.2 CCc1cccc(c1)C TS04835 [0,1,0,0,0,1|2,0,0]=4 805 B9R1.2 CCc1cccc(n1)C TS32466 [0,1,0,0,0,1|2,0,0]=4 806 B9R1.2 CCc1ccnc(c1)Br TS48833 [0,1,0,0,0,1|2,0,0]=4 807 B9R1.2 CCc1ccnc(c1)C TS32469 [0,1,0,0,0,1|1,0,0]=3 808 B9R1.2 CCc1ccnc(c1)N TS71108 [0,1,0,0,0,1|2,0,0]=4 809 B9R1.2 CNc1cc(ccn1)Cl TS37689 [0,1,0,0,0,1|2,0,0]=4 810 B9R1.2 CNc1cc(ncn1)Cl TS55580 [0,1,0,0,0,1|2,0,0]=4 811 B9R1.2 CNc1ccnc(n1)Cl TS40122 [0,1,0,0,0,1|2,0,0]=4 812 B9R1.2 CNc1ccnc(n1)N TS05024 [0,1,0,0,0,1|2,0,0]=4 813 B9R1.2 CNc1nccc(n1)Cl TS59613 [0,1,0,0,0,1|2,0,0]=4 814 B9R1.2 COc1cc(ccn1)Cl TS03053 [0,1,0,0,0,1|2,0,0]=4 815 B9R1.2 COc1cc(ccn1)F TS05258 [0,1,0,0,0,1|2,0,0]=4 816 B9R1.2 COc1cc(ccn1)I TS71184 [0,1,0,0,0,1|2,0,0]=4 817 B9R1.2 COc1cc(ccn1)N TS02966 [0,1,0,0,0,1|2,0,0]=4 818 B9R1.2 COc1cc(ncn1)Cl TS09662 [0,1,0,0,0,1|2,0,0]=4 819 B9R1.2 COc1cc(ncn1)I TS71191 [0,1,0,0,0,1|2,0,0]=4 820 B9R1.2 COc1cc(ncn1)N TS70903 [0,1,0,0,0,1|2,0,0]=4 821 B9R1.2 COc1ccnc(c1)Br TS08328 [0,1,0,0,0,1|2,0,0]=4 822 B9R1.2 COc1ccnc(c1)Cl TS55226 [0,1,0,0,0,1|2,0,0]=4 823 B9R1.2 COc1ccnc(c1)N TS47406 [0,1,0,0,0,1|2,0,0]=4 824 B9R1.2 COc1ccnc(n1)Cl TS55227 [0,1,0,0,0,1|2,0,0]=4 825 B9R1.2 COc1ccnc(n1)I TS01070 [0,1,0,0,0,1|2,0,0]=4 826 B9R1.2 COc1ccnc(n1)N TS47407 [0,1,0,0,0,1|2,0,0]=4 827 B9R1.2 COc1nccc(n1)Cl TS40269 [0,1,0,0,0,1|2,0,0]=4 828 B9R1.2 COc1nccc(n1)N TS90234 [0,1,0,0,0,1|2,0,0]=4 829 B9R1.2 CSc1[nH]c(=O)ccn1 TS89161 [0,1,0,0,0,1|2,0,0]=4 830 B9R1.2 CSc1cc(ncn1)Cl TS09667 [0,1,0,0,0,1|2,0,0]=4 831 B9R1.2 CSc1ccnc(c1)Cl TS11198 [0,1,0,0,0,1|2,0,0]=4 832 B9R1.2 CSc1ccnc(n1)Cl TS11338 [0,1,0,0,0,1|2,0,0]=4 833 B9R1.2 CSc1nccc(n1)Cl TS71017 [0,1,0,0,0,1|2,0,0]=4 834 B9R1.2 CSc1nccc(n1)I TS71187 [0,1,0,0,0,1|2,0,0]=4 835 B9R1.2 CSc1nccc(n1)N TS37508 [0,1,0,0,0,1|2,0,0]=4 836 B9R1.2 CSc1nccc(n1)O TS65608 [0,1,0,0,0,1|2,0,0]=4 837 B9R1.2 Cc1cc(ccn1)C#N TS04726 [0,1,0,0,0,1|1,0,1]=4 838 B9R1.2 Cc1cc(ccn1)C=O TS02448 [0,1,0,0,0,1|1,0,1]=4 839 B9R1.2 Cc1cc(ncn1)CO TS85804 [0,1,0,0,0,1|1,0,0]=3 840 B9R1.2 Cc1cc(nnc1)CN TS92511 [0,1,0,0,0,1|2,0,0]=4 841 B9R1.2 Cc1cccc(c1)CBr TS00037 [0,1,0,0,0,1|2,0,0]=4 842 B9R1.2 Cc1cccc(c1)CCl TS37460 [0,1,0,0,0,1|2,0,0]=4 843 B9R1.2 Cc1cccc(c1)CN TS04866 [0,1,0,0,0,1|2,0,0]=4 844 B9R1.2 Cc1cccc(c1)CO TS04903 [0,1,0,0,0,1|2,0,0]=4 845 B9R1.2 Cc1cccc(c1)CS TS06306 [0,1,0,0,0,1|2,0,0]=4 846 B9R1.2 Cc1cccc(c1)C[Zn+] TS38912 [0,1,0,0,0,1|2,0,0]=4 847 B9R1.2 Cc1cccc(c1)NC TS32467 [0,1,0,0,0,1|2,0,0]=4 848 B9R1.2 Cc1cccc(c1)OC TS32509 [0,1,0,0,0,1|2,0,0]=4 849 B9R1.2 Cc1cccc(n1)CBr TS30360 [0,1,0,0,0,1|2,0,0]=4 850 B9R1.2 Cc1cccc(n1)CBr TS48832 [0,1,0,0,0,1|2,0,0]=4 851 B9R1.2 Cc1cccc(n1)CCl TS46378 [0,1,0,0,0,1|2,0,0]=4 852 B9R1.2 Cc1cccc(n1)CN TS01962 [0,1,0,0,0,1|2,0,0]=4 853 B9R1.2 Cc1cccc(n1)CO TS04961 [0,1,0,0,0,1|2,0,0]=4 854 B9R1.2 Cc1cccc(n1)OC TS00087 [0,1,0,0,0,1|2,0,0]=4 855 B9R1.2 Cc1ccnc(c1)C#N TS55293 [0,1,0,0,0,1|1,0,1]=4 856 B9R1.2 Cc1ccnc(c1)C=O TS03178 [0,1,0,0,0,1|1,0,1]=4 857 B9R1.2 Cc1ccnc(c1)CN TS04912 [0,1,0,0,0,1|1,0,0]=3 858 B9R1.2 Cc1ccnc(c1)OC TS04955 [0,1,0,0,0,1|1,0,0]=3 859 B9R1.2 Cc1ccnc(n1)C#N TS91306 [0,1,0,0,0,1|1,0,1]=4 860 B9R1.2 Cc1ccnc(n1)C=O TS90032 [0,1,0,0,0,1|1,0,1]=4 861 B9R1.2 Cc1ccnc(n1)CCl TS89308 [0,1,0,0,0,1|1,0,0]=3 862 B9R1.2 Cc1ccnc(n1)CN TS87070 [0,1,0,0,0,1|1,0,0]=3 863 B9R1.2 Cc1ccnc(n1)CO TS89016 [0,1,0,0,0,1|1,0,0]=3 864 B9R1.2 Cc1ccnc(n1)SC TS85152 [0,1,0,0,0,1|1,0,0]=3 865 B9R1.2 Cc1nccc(n1)C=O TS02450 [0,1,0,0,0,1|1,0,1]=4 866 B9R1.2 c1c([nH]cnc1=O)CN TS92245 [0,1,0,0,0,1|2,0,0]=4 867 B9R1.2 c1c(ncnc1Cl)CO TS85870 [0,1,0,0,0,1|2,0,0]=4 868 B9R1.2 c1c(ncnc1N)CN TS90583 [0,1,0,0,0,1|2,0,0]=4 869 B9R1.2 c1cnc(cc1Br)CN TS39553 [0,1,0,0,0,1|2,0,0]=4 870 B9R1.2 c1cnc(cc1Br)CN TS87352 [0,1,0,0,0,1|2,0,0]=4 871 B9R1.2 c1cnc(cc1Br)CO TS08030 [0,1,0,0,0,1|2,0,0]=4 872 B9R1.2 c1cnc(cc1CCl)N TS37692 [0,1,0,0,0,1|2,0,0]=4 873 B9R1.2 c1cnc(cc1CN)Cl TS06803 [0,1,0,0,0,1|2,0,0]=4 874 B9R1.2 c1cnc(cc1CN)N TS03001 [0,1,0,0,0,1|2,0,0]=4 875 B9R1.2 c1cnc(cc1CO)Br TS00864 [0,1,0,0,0,1|2,0,0]=4 876 B9R1.2 c1cnc(cc1CO)Cl TS46504 [0,1,0,0,0,1|2,0,0]=4 877 B9R1.2 c1cnc(cc1CO)F TS36210 [0,1,0,0,0,1|2,0,0]=4 878 B9R1.2 c1cnc(cc1CO)N TS00819 [0,1,0,0,0,1|2,0,0]=4 879 B9R1.2 c1cnc(cc1Cl)CN TS37691 [0,1,0,0,0,1|2,0,0]=4 880 B9R1.2 c1cnc(cc1Cl)CN TS44724 [0,1,0,0,0,1|2,0,0]=4 881 B9R1.2 c1cnc(cc1Cl)CO TS08035 [0,1,0,0,0,1|2,0,0]=4 882 B9R1.2 c1cnc(nc1CN)O TS88742 [0,1,0,0,0,1|2,0,0]=4 883 B9R1.2 c1cnc(nc1N)CCl TS01826 [0,1,0,0,0,1|2,0,0]=4 884 B9R1.3 Cc1c(c(=O)nc[nH]1)Cl TS40271 [0,1,0,0,0,1|2,0,0]=4 885 B9R1.3 Cc1c(c(ccn1)Cl)Cl TS02536 [0,1,0,0,0,1|2,0,0]=4 886 B9R1.3 Cc1c(c(ccn1)N)Cl TS06807 [0,1,0,0,0,1|2,0,0]=4 887 B9R1.3 Cc1c(c(ccn1)N)N TS02446 [0,1,0,0,0,1|2,0,0]=4 888 B9R1.3 Cc1c(c(ncn1)C)Br TS89568 [0,1,0,0,0,1|1,0,0]=3 889 B9R1.3 Cc1c(c(ncn1)C)N TS32566 [0,1,0,0,0,1|1,0,0]=3 890 B9R1.3 Cc1c(c(ncn1)C)O TS05019 [0,1,0,0,0,1|1,0,0]=3 891 B9R1.3 Cc1c(c(ncn1)N)Cl TS03276 [0,1,0,0,0,1|2,0,0]=4 892 B9R1.3 Cc1c(c(ncn1)N)I TS25673 [0,1,0,0,0,1|2,0,0]=4 893 B9R1.3 Cc1c(c(ncn1)O)F TS94915 [0,1,0,0,0,1|2,0,0]=4 894 B9R1.3 Cc1c(nccc1N)C TS32511 [0,1,0,0,0,1|2,0,0]=4 895 B9R1.3 Cc1c(ncnc1O)C TS32615 [0,1,0,0,0,1|2,0,0]=4 896 B9R1.3 Cc1cccc(c1Br)C TS47327 [0,1,0,0,0,1|2,0,0]=4 897 B9R1.3 Cc1cccc(c1C)C TS07872 [0,1,0,0,0,1|2,0,0]=4 898 B9R1.3 Cc1cccc(c1Cl)C TS37458 [0,1,0,0,0,1|2,0,0]=4 899 B9R1.3 Cc1cccc(c1F)C TS09256 [0,1,0,0,0,1|2,0,0]=4 900 B9R1.3 Cc1cccc(c1I)C TS53266 [0,1,0,0,0,1|2,0,0]=4 901 B9R1.3 Cc1cccc(c1O)C TS04899 [0,1,0,0,0,1|2,0,0]=4 902 B9R1.3 Cc1cccc(c1S)C TS06310 [0,1,0,0,0,1|2,0,0]=4 903 B9R1.3 Cc1cccc(n1=O)C TS04973 [0,1,0,0,0,1|2,0,0]=4 904 B9R1.3 Cc1ccnc(c1Br)Br TS28128 [0,1,0,0,0,1|2,0,0]=4 905 B9R1.3 Cc1ccnc(c1Br)Cl TS22883 [0,1,0,0,0,1|2,0,0]=4 906 B9R1.3 Cc1ccnc(c1Br)F TS16861 [0,1,0,0,0,1|2,0,0]=4 907 B9R1.3 Cc1ccnc(c1Br)N TS08277 [0,1,0,0,0,1|2,0,0]=4 908 B9R1.3 Cc1ccnc(c1Br)O TS15903 [0,1,0,0,0,1|2,0,0]=4 909 B9R1.3 Cc1ccnc(c1Cl)Br TS39095 [0,1,0,0,0,1|2,0,0]=4 910 B9R1.3 Cc1ccnc(c1Cl)Cl TS11470 [0,1,0,0,0,1|2,0,0]=4 911 B9R1.3 Cc1ccnc(c1Cl)N TS06802 [0,1,0,0,0,1|2,0,0]=4 912 B9R1.3 Cc1ccnc(c1F)Br TS09119 [0,1,0,0,0,1|2,0,0]=4 913 B9R1.3 Cc1ccnc(c1F)Cl TS65041 [0,1,0,0,0,1|2,0,0]=4 914 B9R1.3 Cc1ccnc(c1I)Br TS07705 [0,1,0,0,0,1|2,0,0]=4 915 B9R1.3 Cc1ccnc(c1N)Br TS02619 [0,1,0,0,0,1|2,0,0]=4 916 B9R1.3 Cc1ccnc(c1N)Cl TS06798 [0,1,0,0,0,1|2,0,0]=4 917 B9R1.3 Cc1ccnc(c1N)F TS55344 [0,1,0,0,0,1|2,0,0]=4 918 B9R1.3 Cc1ccnc(c1N)N TS71234 [0,1,0,0,0,1|2,0,0]=4 919 B9R1.3 Cc1ccnc(c1O)Cl TS06902 [0,1,0,0,0,1|2,0,0]=4 920 B9R1.34 Cc1cc(=O)cc(o1)C TS08800 [0,1,0,0,0,1|2,0,0]=4 921 B9R1.34 Cc1cc([o+]c(c1)C)C TS43713 [0,1,0,0,0,1|1,1,0]=4 922 B9R1.34 Cc1cc(cc(c1)Br)C TS39522 [0,1,0,0,0,1|2,0,0]=4 923 B9R1.34 Cc1cc(cc(c1)C)C TS04831 [0,1,0,0,0,1|2,0,0]=4 924 B9R1.34 Cc1cc(cc(c1)Cl)C TS37452 [0,1,0,0,0,1|2,0,0]=4 925 B9R1.34 Cc1cc(cc(c1)F)C TS65460 [0,1,0,0,0,1|2,0,0]=4 926 B9R1.34 Cc1cc(cc(c1)I)C TS32973 [0,1,0,0,0,1|2,0,0]=4 927 B9R1.34 Cc1cc(cc(c1)N)C TS00132 [0,1,0,0,0,1|2,0,0]=4 928 B9R1.34 Cc1cc(cc(c1)O)C TS00131 [0,1,0,0,0,1|2,0,0]=4 929 B9R1.34 Cc1cc(cc(c1)P)C TS37177 [0,1,0,0,0,1|2,0,0]=4 930 B9R1.34 Cc1cc(cc(c1)S)C TS06301 [0,1,0,0,0,1|2,0,0]=4 931 B9R1.34 Cc1cc(cc(n1)C)Br TS16926 [0,1,0,0,0,1|2,0,0]=4 932 B9R1.34 Cc1cc(cc(n1)C)Cl TS03036 [0,1,0,0,0,1|2,0,0]=4 933 B9R1.34 Cc1cc(cc(n1)C)I TS53417 [0,1,0,0,0,1|2,0,0]=4 934 B9R1.34 Cc1cc(cc(n1)C)O TS47320 [0,1,0,0,0,1|2,0,0]=4 935 B9R1.34 Cc1cc(cc(n1)Cl)Cl TS11471 [0,1,0,0,0,1|2,0,0]=4 936 B9R1.34 Cc1cc(cc(n1)F)I TS39275 [0,1,0,0,0,1|2,0,0]=4 937 B9R1.34 Cc1cc(cc(n1)O)O TS36049 [0,1,0,0,0,1|2,0,0]=4 938 B9R1.34 Cc1cc(nc(=S)[nH]1)C TS37402 [0,1,0,0,0,1|1,0,0]=3 939 B9R1.34 Cc1cc(nc(c1)Br)C TS55094 [0,1,0,0,0,1|1,0,0]=3 940 B9R1.34 Cc1cc(nc(c1)Br)Cl TS55139 [0,1,0,0,0,1|2,0,0]=4 941 B9R1.34 Cc1cc(nc(c1)Br)F TS16273 [0,1,0,0,0,1|2,0,0]=4 942 B9R1.34 Cc1cc(nc(c1)C)C TS32481 [0,1,0,0,0,1|1,0,0]=3 943 B9R1.34 Cc1cc(nc(c1)C)C TS37495 [0,1,0,0,0,1|1,0,0]=3 944 B9R1.34 Cc1cc(nc(c1)Cl)C TS07712 [0,1,0,0,0,1|1,0,0]=3 945 B9R1.34 Cc1cc(nc(c1)Cl)Cl TS11469 [0,1,0,0,0,1|2,0,0]=4 946 B9R1.34 Cc1cc(nc(c1)Cl)N TS85120 [0,1,0,0,0,1|2,0,0]=4 947 B9R1.34 Cc1cc(nc(c1)N)C TS47386 [0,1,0,0,0,1|1,0,0]=3 948 B9R1.34 Cc1cc(nc(c1)N)N TS85154 [0,1,0,0,0,1|2,0,0]=4 949 B9R1.34 Cc1cc(nc(n1)C)Br TS49017 [0,1,0,0,0,1|1,0,0]=3 950 B9R1.34 Cc1cc(nc(n1)C)Cl TS03037 [0,1,0,0,0,1|1,0,0]=3 951 B9R1.34 Cc1cc(nc(n1)C)O TS32610 [0,1,0,0,0,1|1,0,0]=3 952 B9R1.34 Cc1cc(nc(n1)Cl)C TS00879 [0,1,0,0,0,1|1,0,0]=3 953 B9R1.34 Cc1cc(nc(n1)Cl)N TS00937 [0,1,0,0,0,1|2,0,0]=4 954 B9R1.34 Cc1cc(nc(n1)N)C TS47387 [0,1,0,0,0,1|1,0,0]=3 955 B9R1.34 Cc1cc(nc(n1)N)Cl TS00741 [0,1,0,0,0,1|2,0,0]=4 956 B9R1.34 Cc1cc(nc(n1)N)O TS00807 [0,1,0,0,0,1|2,0,0]=4 957 B9R1.34 Cc1cc(nc(n1)S)C TS37398 [0,1,0,0,0,1|1,0,0]=3 958 B9R1.34 Cc1cc(nc(n1)S)O TS59737 [0,1,0,0,0,1|2,0,0]=4 959 B9R1.34 Cc1cc(oc(=O)c1)C TS32596 [0,1,0,0,0,1|1,1,0]=4 960 B9R1.34 Cc1nc(cc(n1)Cl)Cl TS70829 [0,1,0,0,0,1|2,0,0]=4 961 B9R1.34 Cc1nc(cc(n1)Cl)N TS70899 [0,1,0,0,0,1|2,0,0]=4 962 B9R1.34 Cc1nc(cc(n1)Cl)O TS40266 [0,1,0,0,0,1|2,0,0]=4 963 B9R1.34 Cc1nc(cc(n1)I)I TS02928 [0,1,0,0,0,1|2,0,0]=4 964 B9R1.34 Cc1nc(cc(n1)O)N TS05091 [0,1,0,0,0,1|2,0,0]=4 965 B9R1.34 Cc1nc(cc(n1)O)O TS32957 [0,1,0,0,0,1|2,0,0]=4 966 B9R1.34 Cc1nc(nc(n1)N)C TS37573 [0,1,0,0,0,1|1,0,0]=3 967 B9R1.34 Cc1nc(nc(n1)N)N TS36052 [0,1,0,0,0,1|2,0,0]=4 968 B9R1.34 Cc1nc(nc(n1)O)N TS36106 [0,1,0,0,0,1|2,0,0]=4 969 B9R1.69 Cc1c(cnc(n1)C)N TS00641 [0,1,0,0,0,1|1,0,0]=3 970 B9R1.69 Cc1c(cnc(n1)N)Br TS47424 [0,1,0,0,0,1|2,0,0]=4 971 B9R1.69 Cc1cc(c(cn1)Br)Cl TS89287 [0,1,0,0,0,1|2,0,0]=4 972 B9R1.69 Cc1cc(c(cn1)Br)N TS09798 [0,1,0,0,0,1|2,0,0]=4 973 B9R1.69 Cc1cc(c(cn1)Cl)Cl TS02900 [0,1,0,0,0,1|2,0,0]=4 974 B9R1.69 Cc1cc(c(cn1)Cl)N TS37693 [0,1,0,0,0,1|2,0,0]=4 975 B9R1.69 Cc1cc(c(cn1)F)Cl TS07141 [0,1,0,0,0,1|2,0,0]=4 976 B9R1.69 Cc1cc(c(cn1)N)N TS01272 [0,1,0,0,0,1|2,0,0]=4 977 B9R1.69 Cc1cc(n[nH]c1=O)C TS87639 [0,1,0,0,0,1|2,0,0]=4 978 B9R1.69 Cc1cc(ncc1Br)Br TS47245 [0,1,0,0,0,1|2,0,0]=4 979 B9R1.69 Cc1cc(ncc1Br)Cl TS55229 [0,1,0,0,0,1|2,0,0]=4 980 B9R1.69 Cc1cc(ncc1Br)F TS85252 [0,1,0,0,0,1|2,0,0]=4 981 B9R1.69 Cc1cc(ncc1Br)N TS47423 [0,1,0,0,0,1|2,0,0]=4 982 B9R1.69 Cc1cc(ncc1Br)O TS50643 [0,1,0,0,0,1|2,0,0]=4 983 B9R1.69 Cc1cc(ncc1Cl)Cl TS11472 [0,1,0,0,0,1|2,0,0]=4 984 B9R1.69 Cc1cc(ncc1Cl)F TS65149 [0,1,0,0,0,1|2,0,0]=4 985 B9R1.69 Cc1cc(ncc1Cl)N TS37690 [0,1,0,0,0,1|2,0,0]=4 986 B9R1.69 Cc1cc(ncc1F)Br TS16269 [0,1,0,0,0,1|2,0,0]=4 987 B9R1.69 Cc1cc(ncc1F)Cl TS55242 [0,1,0,0,0,1|2,0,0]=4 988 B9R1.69 Cc1cc(ncc1F)N TS00784 [0,1,0,0,0,1|2,0,0]=4 989 B9R1.69 Cc1cc(ncc1I)F TS25994 [0,1,0,0,0,1|2,0,0]=4 990 B9R1.69 Cc1cc(ncc1I)N TS53553 [0,1,0,0,0,1|2,0,0]=4 991 B9R1.69 Cc1cc(ncc1N)Br TS71350 [0,1,0,0,0,1|2,0,0]=4 992 B9R1.69 Cc1cc(ncc1N)Cl TS85166 [0,1,0,0,0,1|2,0,0]=4 993 B9R1.69 Cc1cc(ncc1N)N TS32570 [0,1,0,0,0,1|2,0,0]=4 994 B9R1.69 Cc1cc(nnc1Cl)C TS90980 [0,1,0,0,0,1|2,0,0]=4 995 B9R1.69 Cc1cc[n+](c(c1)C)[O-] TS32562 [0,1,0,0,0,1|1,0,1]=4 996 B9R1.69 Cc1ccc(c(c1)C)Br TS46909 [0,1,0,0,0,1|2,0,0]=4 997 B9R1.69 Cc1ccc(c(c1)C)C TS04828 [0,1,0,0,0,1|2,0,0]=4 998 B9R1.69 Cc1ccc(c(c1)C)Cl TS37451 [0,1,0,0,0,1|2,0,0]=4 999 B9R1.69 Cc1ccc(c(c1)C)F TS05028 [0,1,0,0,0,1|2,0,0]=4 1000 B9R1.69 Cc1ccc(c(c1)C)I TS25159 [0,1,0,0,0,1|2,0,0]=4 1001 B9R1.69 Cc1ccc(c(c1)C)N TS07913 [0,1,0,0,0,1|2,0,0]=4 1002 B9R1.69 Cc1ccc(c(c1)C)N TS10928 [0,1,0,0,0,1|2,0,0]=4 1003 B9R1.69 Cc1ccc(c(c1)C)O TS04909 [0,1,0,0,0,1|2,0,0]=4 1004 B9R1.69 Cc1ccc(c(c1)C)S TS06302 [0,1,0,0,0,1|2,0,0]=4 1005 B9R1.69 Cc1ccc(c(c1)C)S TS93257 [0,1,0,0,0,1|2,0,0]=4 1006 B9R1.69 Cc1ccc(c(n1)C)Br TS60331 [0,1,0,0,0,1|2,0,0]=4 1007 B9R1.69 Cc1ccc(c(n1)C)N TS39700 [0,1,0,0,0,1|2,0,0]=4 1008 B9R1.69 Cc1ccc(c(n1)C)O TS47319 [0,1,0,0,0,1|2,0,0]=4 1009 B9R1.69 Cc1ccc(nc1C)C TS04872 [0,1,0,0,0,1|2,0,0]=4 1010 B9R1.69 Cc1ccc(nc1C)C TS26913 [0,1,0,0,0,1|2,0,0]=4 1011 B9R1.69 Cc1ncc(c(n1)Cl)F TS29442 [0,1,0,0,0,1|2,0,0]=4 1012 B9R1.15 CCc1c(cncn1)F TS71104 [0,1,0,0,0,1|2,0,0]=4 1013 B9R1.15 CCc1c(nccn1)C TS04922 [0,1,0,0,0,1|1,0,0]=3 1014 B9R1.15 CCc1ccccc1C TS16337 [0,1,0,0,0,1|2,0,0]=4 1015 B9R1.15 CCc1cccnc1C TS32475 [0,1,0,0,0,1|1,0,0]=3 1016 B9R1.15 CCc1ccncc1C TS32464 [0,1,0,0,0,1|1,0,0]=3 1017 B9R1.15 CCc1cnccc1Br TS92322 [0,1,0,0,0,1|2,0,0]=4 1018 B9R1.15 CCc1cnccc1C TS32480 [0,1,0,0,0,1|1,0,0]=3 1019 B9R1.15 CCc1cncnc1Cl TS71037 [0,1,0,0,0,1|2,0,0]=4 1020 B9R1.15 CCc1cncnc1O TS05018 [0,1,0,0,0,1|2,0,0]=4 1021 B9R1.15 CNc1c(cccn1)Br TS49024 [0,1,0,0,0,1|2,0,0]=4 1022 B9R1.15 CNc1c(cccn1)Cl TS44725 [0,1,0,0,0,1|2,0,0]=4 1023 B9R1.15 CNc1cccnc1Br TS49018 [0,1,0,0,0,1|2,0,0]=4 1024 B9R1.15 CNc1cccnc1Cl TS06799 [0,1,0,0,0,1|2,0,0]=4 1025 B9R1.15 CNc1cccnc1Cl TS46508 [0,1,0,0,0,1|2,0,0]=4 1026 B9R1.15 CNc1ccncc1N TS32563 [0,1,0,0,0,1|2,0,0]=4 1027 B9R1.15 COc1c(cccn1)Br TS65905 [0,1,0,0,0,1|2,0,0]=4 1028 B9R1.15 COc1c(cccn1)Cl TS65976 [0,1,0,0,0,1|2,0,0]=4 1029 B9R1.15 COc1c(cccn1)F TS36212 [0,1,0,0,0,1|2,0,0]=4 1030 B9R1.15 COc1c(cccn1)I TS02808 [0,1,0,0,0,1|2,0,0]=4 1031 B9R1.15 COc1c(cccn1)N TS02635 [0,1,0,0,0,1|2,0,0]=4 1032 B9R1.15 COc1c(nccn1)Cl TS55197 [0,1,0,0,0,1|2,0,0]=4 1033 B9R1.15 COc1c(nccn1)N TS47372 [0,1,0,0,0,1|2,0,0]=4 1034 B9R1.15 COc1cccnc1Br TS08305 [0,1,0,0,0,1|2,0,0]=4 1035 B9R1.15 COc1cccnc1Cl TS55198 [0,1,0,0,0,1|2,0,0]=4 1036 B9R1.15 COc1cccnc1I TS25665 [0,1,0,0,0,1|2,0,0]=4 1037 B9R1.15 COc1cccnc1N TS47373 [0,1,0,0,0,1|2,0,0]=4 1038 B9R1.15 COc1cccnc1O TS55383 [0,1,0,0,0,1|2,0,0]=4 1039 B9R1.15 COc1ccncc1Br TS09454 [0,1,0,0,0,1|2,0,0]=4 1040 B9R1.15 COc1ccncc1I TS02810 [0,1,0,0,0,1|2,0,0]=4 1041 B9R1.15 COc1ccncc1N TS65861 [0,1,0,0,0,1|2,0,0]=4 1042 B9R1.15 Cc1c(cccn1)C#N TS60304 [0,1,0,0,0,1|1,0,1]=4 1043 B9R1.15 Cc1c(cccn1)C=O TS02436 [0,1,0,0,0,1|1,0,1]=4 1044 B9R1.15 Cc1c(cccn1)CBr TS87803 [0,1,0,0,0,1|1,0,0]=3 1045 B9R1.15 Cc1c(cccn1)CCl TS90028 [0,1,0,0,0,1|1,0,0]=3 1046 B9R1.15 Cc1c(cccn1)CN TS32520 [0,1,0,0,0,1|1,0,0]=3 1047 B9R1.15 Cc1c(cccn1)CO TS04969 [0,1,0,0,0,1|1,0,0]=3 1048 B9R1.15 Cc1c(cccn1)OC TS04964 [0,1,0,0,0,1|1,0,0]=3 1049 B9R1.15 Cc1c(nccn1)C=O TS86293 [0,1,0,0,0,1|1,0,1]=4 1050 B9R1.15 Cc1c(nccn1)CCl TS88673 [0,1,0,0,0,1|1,0,0]=3 1051 B9R1.15 Cc1c(nccn1)CN TS92714 [0,1,0,0,0,1|1,0,0]=3 1052 B9R1.15 Cc1c(nccn1)CO TS88558 [0,1,0,0,0,1|1,0,0]=3 1053 B9R1.15 Cc1c(nccn1)OC TS55427 [0,1,0,0,0,1|1,0,0]=3 1054 B9R1.15 Cc1c(nccn1)SC TS37401 [0,1,0,0,0,1|1,0,0]=3 1055 B9R1.15 Cc1ccccc1CBr TS01133 [0,1,0,0,0,1|2,0,0]=4 1056 B9R1.15 Cc1ccccc1CCl TS37456 [0,1,0,0,0,1|2,0,0]=4 1057 B9R1.15 Cc1ccccc1CN TS04867 [0,1,0,0,0,1|2,0,0]=4 1058 B9R1.15 Cc1ccccc1CO TS04907 [0,1,0,0,0,1|2,0,0]=4 1059 B9R1.15 Cc1ccccc1CS TS06308 [0,1,0,0,0,1|2,0,0]=4 1060 B9R1.15 Cc1ccccc1NC TS32471 [0,1,0,0,0,1|2,0,0]=4 1061 B9R1.15 Cc1ccccc1OC TS32508 [0,1,0,0,0,1|2,0,0]=4 1062 B9R1.15 Cc1cccnc1C#N TS55290 [0,1,0,0,0,1|1,0,1]=4 1063 B9R1.15 Cc1cccnc1C=O TS70677 [0,1,0,0,0,1|1,0,1]=4 1064 B9R1.15 Cc1cccnc1CCl TS91176 [0,1,0,0,0,1|1,0,0]=3 1065 B9R1.15 Cc1cccnc1CN TS32513 [0,1,0,0,0,1|1,0,0]=3 1066 B9R1.15 Cc1cccnc1CO TS04977 [0,1,0,0,0,1|1,0,0]=3 1067 B9R1.15 Cc1cccnc1OC TS04965 [0,1,0,0,0,1|1,0,0]=3 1068 B9R1.15 Cc1ccncc1C#N TS66015 [0,1,0,0,0,1|1,0,1]=4 1069 B9R1.15 Cc1ccncc1C=O TS32454 [0,1,0,0,0,1|1,0,1]=4 1070 B9R1.15 Cc1ccncc1CCl TS88594 [0,1,0,0,0,1|1,0,0]=3 1071 B9R1.15 Cc1ccncc1CN TS04915 [0,1,0,0,0,1|1,0,0]=3 1072 B9R1.15 Cc1ccncc1CO TS04980 [0,1,0,0,0,1|1,0,0]=3 1073 B9R1.15 Cc1ccncc1NC TS04920 [0,1,0,0,0,1|1,0,0]=3 1074 B9R1.15 Cc1ccnnc1C#N TS88360 [0,1,0,0,0,1|1,0,1]=4 1075 B9R1.15 Cc1ccnnc1CN TS92264 [0,1,0,0,0,1|1,0,0]=3 1076 B9R1.15 Cc1cnccc1C#N TS88896 [0,1,0,0,0,1|1,0,1]=4 1077 B9R1.15 Cc1cnccc1C=O TS02833 [0,1,0,0,0,1|1,0,1]=4 1078 B9R1.15 Cc1cnccc1CCl TS89010 [0,1,0,0,0,1|1,0,0]=3 1079 B9R1.15 Cc1cnccc1CN TS32519 [0,1,0,0,0,1|1,0,0]=3 1080 B9R1.15 Cc1cnccc1CO TS91100 [0,1,0,0,0,1|1,0,0]=3 1081 B9R1.15 Cc1cnncc1CN TS92054 [0,1,0,0,0,1|2,0,0]=4 1082 B9R1.15 c1cc(c(nc1)Br)CBr TS55083 [0,1,0,0,0,1|2,0,0]=4 1083 B9R1.15 c1cc(c(nc1)CBr)F TS85731 [0,1,0,0,0,1|2,0,0]=4 1084 B9R1.15 c1cc(c(nc1)CBr)O TS08820 [0,1,0,0,0,1|2,0,0]=4 1085 B9R1.15 c1cc(c(nc1)CCl)F TS86737 [0,1,0,0,0,1|2,0,0]=4 1086 B9R1.15 c1cc(c(nc1)CN)F TS86282 [0,1,0,0,0,1|2,0,0]=4 1087 B9R1.15 c1cc(c(nc1)CO)F TS88540 [0,1,0,0,0,1|2,0,0]=4 1088 B9R1.15 c1cc(c(nc1)CO)N TS05011 [0,1,0,0,0,1|2,0,0]=4 1089 B9R1.15 c1cc(c(nc1)CO)O TS55400 [0,1,0,0,0,1|2,0,0]=4 1090 B9R1.15 c1cc(c(nc1)CO)O TS70604 [0,1,0,0,0,1|2,0,0]=4 1091 B9R1.15 c1cc(c(nc1)Cl)CCl TS86687 [0,1,0,0,0,1|2,0,0]=4 1092 B9R1.15 c1cc(c(nc1)Cl)CO TS55211 [0,1,0,0,0,1|2,0,0]=4 1093 B9R1.15 c1cc(c(nc1)F)CN TS08409 [0,1,0,0,0,1|2,0,0]=4 1094 B9R1.15 c1cc(c(nc1)F)CO TS55320 [0,1,0,0,0,1|2,0,0]=4 1095 B9R1.15 c1cc(c(nc1)N)CCl TS08290 [0,1,0,0,0,1|2,0,0]=4 1096 B9R1.15 c1cc(c(nc1)N)CO TS47364 [0,1,0,0,0,1|2,0,0]=4 1097 B9R1.15 c1cc(c(nc1)O)CN TS42244 [0,1,0,0,0,1|2,0,0]=4 1098 B9R1.15 c1cn[nH]c(=O)c1CN TS85858 [0,1,0,0,0,1|2,0,0]=4 1099 B9R1.15 c1cnc(c(n1)CCl)Cl TS88674 [0,1,0,0,0,1|2,0,0]=4 1100 B9R1.15 c1cnc(c(n1)CN)Cl TS49175 [0,1,0,0,0,1|2,0,0]=4 1101 B9R1.15 c1cnc(c(n1)CN)Cl TS86197 [0,1,0,0,0,1|2,0,0]=4 1102 B9R1.15 c1cnc(c(n1)CO)Cl TS64972 [0,1,0,0,0,1|2,0,0]=4 1103 B9R1.15 c1cncc(c1CO)Br TS87802 [0,1,0,0,0,1|2,0,0]=4 1104 B9R1.15 c1cncc(c1CO)F TS90447 [0,1,0,0,0,1|2,0,0]=4 1105 B9R1.15 c1cncc(c1CO)N TS05021 [0,1,0,0,0,1|2,0,0]=4 1106 B9R1.15 c1cncc(c1CO)O TS05089 [0,1,0,0,0,1|2,0,0]=4 1107 B9R1.15 c1cncc(c1Cl)CO TS08032 [0,1,0,0,0,1|2,0,0]=4 1108 B9R1.15 c1cncc(c1N)CN TS09431 [0,1,0,0,0,1|2,0,0]=4 1109 B9R1.15 c1cncc(c1N)CO TS32608 [0,1,0,0,0,1|2,0,0]=4 1110 B9R1.14 c1[nH]c(c(n1)CO)CO TS46949 [0,2,0,0,0,0|1,0,0]=3 1111 B9R1.14 c1nc(c(s1)C=O)C=O TS06583 [0,2,0,0,0,0|0,0,2]=4 1112 B9R1.22 C(#N)c1c(nc(s1)Cl)Cl TS47668 [0,2,0,0,0,0|1,0,1]=4 1113 B9R1.22 C(#N)c1c(nc(s1)N)Cl TS11190 [0,2,0,0,0,0|1,0,1]=4 1114 B9R1.22 C(=O)c1c(nc(s1)Cl)Cl TS47201 [0,2,0,0,0,0|1,0,1]=4 1115 B9R1.22 C(=O)c1c(nc(s1)N)Cl TS00749 [0,2,0,0,0,0|1,0,1]=4 1116 B9R1.22 C(c1c(nc(s1)Cl)Cl)O TS47203 [0,2,0,0,0,0|1,0,0]=3 1117 B9R1.22 CCn1c(cc(n1)C)C TS77178 [0,2,0,0,0,0|2,0,0]=4 1118 B9R1.22 CCn1c(cc(n1)N)C TS36071 [0,2,0,0,0,0|2,0,0]=4 1119 B9R1.22 Cc1c(cn(n1)C)CN TS39971 [0,2,0,0,0,0|2,0,0]=4 1120 B9R1.22 Cc1c(nc(o1)C)C=O TS05078 [0,2,0,0,0,0|0,1,1]=4 1121 B9R1.22 Cc1c(nc(o1)C)CCl TS07148 [0,2,0,0,0,0|0,1,0]=3 1122 B9R1.22 Cc1c(oc(=O)o1)CBr TS17596 [0,2,0,0,0,0|1,1,0]=4 1123 B9R1.22 Cc1c(oc(=O)o1)CCl TS71084 [0,2,0,0,0,0|1,1,0]=4 1124 B9R1.22 Cc1c(oc(n1)C)C=O TS05081 [0,2,0,0,0,0|0,1,1]=4 1125 B9R1.22 Cc1c(sc(n1)C)C=O TS37504 [0,2,0,0,0,0|0,0,1]=3 1126 B9R1.22 Cc1c(sc(n1)C)CCl TS42364 [0,2,0,0,0,0|0,0,0]=2 1127 B9R1.22 Cc1c(sc(n1)C)CN TS32752 [0,2,0,0,0,0|0,0,0]=2 1128 B9R1.22 Cc1c(sc(n1)C)CO TS85103 [0,2,0,0,0,0|0,0,0]=2 1129 B9R1.22 Cc1c(sc(n1)N)CN TS40095 [0,2,0,0,0,0|0,0,0]=2 1130 B9R1.22 Cc1cc(c(o1)C)CN TS36058 [0,2,0,0,0,0|1,1,0]=4 1131 B9R1.22 Cc1cc(c(s1)C)C=O TS37390 [0,2,0,0,0,0|1,0,1]=4 1132 B9R1.22 Cc1cc(n(n1)C)CCl TS07048 [0,2,0,0,0,0|2,0,0]=4 1133 B9R1.22 Cc1cc(n(n1)C)CN TS05099 [0,2,0,0,0,0|2,0,0]=4 1134 B9R1.22 Cc1cc(n(n1)C)CO TS36129 [0,2,0,0,0,0|2,0,0]=4 1135 B9R1.22 Cc1cc(n(n1)C)NC TS36073 [0,2,0,0,0,0|2,0,0]=4 1136 B9R1.22 Cc1cc(n(n1)CO)C TS05168 [0,2,0,0,0,0|2,0,0]=4 1137 B9R1.22 Cn1c(nc(n1)N)SC TS06968 [0,2,0,0,0,0|2,0,0]=4 1138 B9R1.27 CCc1c(c[nH]c1C)C TS32587 [0,2,0,0,0,0|1,0,1]=4 1139 B9R1.27 Cc1c(c(on1)C)CBr TS16287 [0,2,0,0,0,0|2,0,0]=4 1140 B9R1.27 Cc1c(c(on1)C)CCl TS02603 [0,2,0,0,0,0|2,0,0]=4 1141 B9R1.27 Cc1c(c(on1)C)CN TS65805 [0,2,0,0,0,0|2,0,0]=4 1142 B9R1.33 CCOc1c(nco1)C TS36218 [0,2,0,0,0,0|0,1,0]=3 1143 B9R1.33 CNCc1nccn1C TS05094 [0,2,0,0,0,0|2,0,0]=4 1144 B9R1.33 Cc1c(cco1)SSC TS42221 [0,2,0,0,0,0|1,1,0]=4 1145 B9R1.33 Cc1c(non1)CNC TS36232 [0,2,0,0,0,0|2,0,0]=4 1146 B9R1.33 Cc1c(scn1)CCCl TS42365 [0,2,0,0,0,0|0,0,0]=2 1147 B9R1.33 Cc1c(scn1)CCN TS37631 [0,2,0,0,0,0|0,0,0]=2 1148 B9R1.33 Cc1c(scn1)CCO TS03166 [0,2,0,0,0,0|0,0,0]=2 1149 B9R1.33 Cc1ccsc1C=NO TS37497 [0,2,0,0,0,0|1,0,1]=4 1150 B9R1.33 Cc1ccsc1CNC TS06621 [0,2,0,0,0,0|1,0,0]=3 1151 B9R1.33 Cc1nccn1CCO TS05169 [0,2,0,0,0,0|2,0,0]=4 1152 B9R1.41 B(c1c(ccs1)C)(O)O TS46474 [0,2,0,0,0,0|2,0,0]=4 1153 B9R1.41 B(c1ccsc1C)(O)O TS06631 [0,2,0,0,0,0|2,0,0]=4 1154 B9R1.41 CC(=O)c1c(ccs1)Br TS38751 [0,2,0,0,0,0|2,0,0]=4 1155 B9R1.41 CC(=O)c1c(ccs1)Cl TS42249 [0,2,0,0,0,0|2,0,0]=4 1156 B9R1.41 CC(=O)c1c(ccs1)N TS47344 [0,2,0,0,0,0|2,0,0]=4 1157 B9R1.41 CC(=O)c1nccn1C TS86142 [0,2,0,0,0,0|2,0,0]=4 1158 B9R1.41 Cc1c([nH]cn1)C(=S)S TS11043 [0,2,0,0,0,0|1,0,1]=4 1159 B9R1.41 Cc1c(ccs1)C(=O)N TS37500 [0,2,0,0,0,0|1,0,1]=4 1160 B9R1.41 Cc1c(nco1)C(=O)O TS55474 [0,2,0,0,0,0|0,1,1]=4 1161 B9R1.41 Cc1c(ncs1)C(=O)O TS55484 [0,2,0,0,0,0|0,0,1]=3 1162 B9R1.41 Cc1c(ocn1)C(=O)C TS46731 [0,2,0,0,0,0|0,1,0]=3 1163 B9R1.41 Cc1c(ocn1)C(=O)Cl TS07135 [0,2,0,0,0,0|0,1,1]=4 1164 B9R1.41 Cc1c(ocn1)C(=O)N TS05146 [0,2,0,0,0,0|0,1,1]=4 1165 B9R1.41 Cc1c(ocn1)C(=O)O TS03173 [0,2,0,0,0,0|0,1,1]=4 1166 B9R1.41 Cc1c(scn1)C(=O)C TS37499 [0,2,0,0,0,0|0,0,0]=2 1167 B9R1.41 Cc1c(scn1)C(=O)O TS71243 [0,2,0,0,0,0|0,0,1]=3 1168 B9R1.41 Cc1c(snn1)C(=O)Cl TS71221 [0,2,0,0,0,0|1,0,1]=4 1169 B9R1.41 Cc1c(snn1)C(=O)O TS71222 [0,2,0,0,0,0|1,0,1]=4 1170 B9R1.41 Cc1ccsc1C(=O)C TS37389 [0,2,0,0,0,0|1,0,0]=3 1171 B9R1.41 Cc1ccsc1C(=O)Cl TS42248 [0,2,0,0,0,0|1,0,1]=4 1172 B9R1.41 Cc1ccsc1C(=O)N TS37501 [0,2,0,0,0,0|1,0,1]=4 1173 B9R1.41 Cc1ccsc1C(=O)O TS70685 [0,2,0,0,0,0|1,0,1]=4 1174 B9R1.41 c1nc(c(s1)Br)C(=O)O TS71468 [0,2,0,0,0,0|1,0,1]=4 1175 B9R1.41 c1nc(c(s1)C(=O)O)Cl TS71047 [0,2,0,0,0,0|1,0,1]=4 1176 B9R1.132 CCn1c(c(cn1)N)C TS05095 [0,2,0,0,0,0|2,0,0]=4 1177 B9R1.132 Cc1c(cnn1C)C=O TS01993 [0,2,0,0,0,0|2,0,0]=4 1178 B9R1.132 Cc1c(ncn1C)C=O TS08686 [0,2,0,0,0,0|1,0,1]=4 1179 B9R1.132 Cc1ncc(n1C)C=O TS08680 [0,2,0,0,0,0|2,0,0]=4 1180 B9R1.23 CCC1N=C(C(S1)C)C TS06882 [0,2,0,0,0,0|0,0,2]=4 1181 B9R1.23 CCc1nc(c(o1)C)C TS36061 [0,2,0,0,0,0|0,1,0]=3 1182 B9R1.23 Cc1c(cc(s1)C=O)Br TS38752 [0,2,0,0,0,0|2,0,0]=4 1183 B9R1.23 Cc1c(sc(n1)C#N)C TS88738 [0,2,0,0,0,0|0,0,0]=2 1184 B9R1.23 Cc1cc(nn1C)CCl TS86632 [0,2,0,0,0,0|2,0,0]=4 1185 B9R1.23 Cc1cc(nn1C)CN TS90299 [0,2,0,0,0,0|2,0,0]=4 1186 B9R1.23 Cc1cc(nn1C)CO TS05173 [0,2,0,0,0,0|2,0,0]=4 1187 B9R1.23 Cc1cc(nn1C)NC TS05098 [0,2,0,0,0,0|2,0,0]=4 1188 B9R1.23 Cc1cc(oc1C)C=O TS32597 [0,2,0,0,0,0|1,1,0]=4 1189 B9R1.23 Cc1cc(sc1Br)C=O TS89210 [0,2,0,0,0,0|2,0,0]=4 1190 B9R1.37 CC1=C(C(=C(C1)C)C)C TS04927 [0,2,0,0,0,0|2,0,0]=4 1191 B9R1.37 Cc1c(c([nH]c1C)C)C TS32586 [0,2,0,0,0,0|1,0,1]=4 1192 B9R1.37 Cc1c(c(n(n1)C)C)Br TS22718 [0,2,0,0,0,0|2,0,0]=4 1193 B9R1.37 Cc1c(c(n(n1)C)C)I TS25827 [0,2,0,0,0,0|2,0,0]=4 1194 B9R1.37 Cc1c(c(sc1Br)Br)Br TS78176 [0,2,0,0,0,0|2,0,0]=4 1195 B9R1.37 Cc1c(c(sc1Br)Br)C TS30737 [0,2,0,0,0,0|2,0,0]=4 1196 B9R1.37 Cc1c(c(sc1C)C)C TS37430 [0,2,0,0,0,0|1,0,0]=3 1197 B9R1.37 Cc1c(n(c(n1)C)C)C TS36019 [0,2,0,0,0,0|1,0,0]=3 1198 B9R1.37 Cc1c(sc(c1I)C)C TS63084 [0,2,0,0,0,0|1,0,0]=3 1199 B7R1.3 Cc1ccccn1 TS71881 [0,0,1,1,0,0|1,0,1]=4 1200 B7R1.3 Cc1ccccn1 TS93768 [0,0,1,1,0,0|1,0,1]=4 1201 B7R1.3 Cc1ccncc1 TS02242 [0,0,1,1,0,0|1,0,1]=4 1202 B7R1.3 Cc1ccncn1 TS71236 [0,0,1,1,0,0|1,0,1]=4 1203 B7R1.3 Cc1ccnnc1 TS03181 [0,0,1,1,0,0|2,0,0]=4 1204 B7R1.3 Cc1cnccn1 TS02445 [0,0,1,1,0,0|2,0,0]=4 1205 B9R2.50 c1ccc2c(c1)CC2 TS04044 [0,0,0,1,0,1|2,0,0]=4 1206 B9R2.3 c1cn2c(n1)CCC2 TS31779 [0,1,0,1,0,0|2,0,0]=4 1207 B9R1.48 CC1=CC(=NCCN1)C TS52091 [0,0,0,0,0,2|1,0,1]=4