0 B13R1.21 NC1=CC=C(C=C1)C(O)C(N)CO PH010891 [0,0,0,0,0,0|0,0,0]=0 1 B12R1.16 CCCC(=O)C1=CC=C(C=C1)N R762342 [1,0,0,0,0,0|1,0,2]=4 2 B12R1.16 CCCC(O)C1=CC=C(C=C1)Br S431877 [1,0,0,0,0,0|2,0,0]=3 3 B12R1.16 CCCC(O)C1=CC=C(C=C1)C S446955 [1,0,0,0,0,0|2,0,0]=3 4 B12R1.16 CCCC(O)C1=CC=C(C=C1)Cl S418080 [1,0,0,0,0,0|2,0,0]=3 5 B12R1.16 CCCC(O)C1=CC=C(C=C1)F S447226 [1,0,0,0,0,0|2,0,0]=3 6 B12R1.16 CNCC(O)C1=CC=C(C=C1)O S433233 [1,0,0,0,0,0|3,0,0]=4 7 B12R1.16 O=S(CCO)C1=CC=C(C=C1)Cl T252719 [1,0,0,0,0,0|2,0,1]=4 8 B12R1.20 NC1=CC=C(C=C1)C(N)C(=O)O PH000028 [1,0,0,0,0,0|2,0,1]=4 9 B12R1.20 O=C(O)C(O)C1=CC=C(C=C1)Cl CDS019939 [1,0,0,0,0,0|2,0,1]=4 10 B12R1.34 CCC(O)C(C)C1=CC=CC=C1 S310085 [1,0,0,0,0,0|3,0,0]=4 11 B12R1.34 CCC(O)C(C)C1=CC=CC=C1 S490628 [1,0,0,0,0,0|3,0,0]=4 12 B12R1.34 CCC(O)C(C)C1=CC=CC=C1 S494461 [1,0,0,0,0,0|3,0,0]=4 13 B12R1.34 CCC(O)C(C)C1=CC=CC=C1 S497460 [1,0,0,0,0,0|3,0,0]=4 14 B12R1.34 CNC(C)C(O)C1=CC=CC=C1 PH018434 [1,0,0,0,0,0|3,0,0]=4 15 B12R1.34 NC(CO)C(Cl)C1=CC=CC=C1 PH013300 [1,0,0,0,0,0|1,0,0]=2 16 B12R1.34 NC(CO)C(O)C1=CC=CC=C1 PH011988 [1,0,0,0,0,0|0,0,0]=1 17 B12R1.34 NC(CO)C(O)C1=CC=CC=C1 PH012669 [1,0,0,0,0,0|0,0,0]=1 18 B12R1.34 NC(CO)C(O)C1=CC=CC=C1 PH018696 [1,0,0,0,0,0|0,0,0]=1 19 B12R1.49 CC1=CC=C(C=C1)CC(O)CCl S838438 [1,0,0,0,0,0|3,0,0]=4 20 B12R1.49 N/C(=N/O)/CC1=CC=C(C=C1)Br PH014888 [1,0,0,0,0,0|2,0,1]=4 21 B12R1.49 NC(CC1=CC=C(C=C1)O)N=O PH016710 [1,0,0,0,0,0|2,0,1]=4 22 B14R2.926 N[C@@H]1CCC[C@@H]1C2=CC=C(C=C2)F PH018588 [0,0,0,1,0,0|3,0,0]=4 23 B11R1.1 CC1=CC=C(C=C1)SCCO S550264 [2,0,0,0,0,0|2,0,0]=4 24 B11R1.1 CCCCC1=CC=C(C=C1)Cl TMT00677 [2,0,0,0,0,0|2,0,0]=4 25 B11R1.1 CCCCC1=CC=C(C=C1)O CDS001507 [2,0,0,0,0,0|2,0,0]=4 26 B11R1.1 CCCSC1=CC=C(C=C1)N CBR01435 [2,0,0,0,0,0|2,0,0]=4 27 B11R1.1 NC1=CC=C(C=C1)NCCO TMT00030 [2,0,0,0,0,0|1,0,0]=3 28 B11R1.1 NCCCC1=CC=C(C=C1)F CDS009095 [2,0,0,0,0,0|2,0,0]=4 29 B11R1.1 OCCCC1=CC=C(C=C1)Cl CDS003137 [2,0,0,0,0,0|1,0,0]=3 30 B11R1.1 OCCOC1=CC=C(C=C1)Cl S359610 [2,0,0,0,0,0|2,0,0]=4 31 B11R1.1 OCCSC1=CC=C(C=C1)Cl L308781 [2,0,0,0,0,0|2,0,0]=4 32 B11R1.16 CCCC(C)C1=CC=CC=C1 S570958 [2,0,0,0,0,0|2,0,0]=4 33 B11R1.16 CCCC(N)C1=CC=CC=C1 CBR00785 [2,0,0,0,0,0|2,0,0]=4 34 B11R1.16 CNCC(O)C1=CC=CC=C1 R158259 [2,0,0,0,0,0|2,0,0]=4 35 B11R1.16 CNCC(O)C1=CC=CC=C1 S321761 [2,0,0,0,0,0|2,0,0]=4 36 B11R1.16 ONCC(O)C1=CC=CC=C1 S662003 [2,0,0,0,0,0|1,0,0]=3 37 B11R1.22 CCC(=O)C1=CC=C(C=C1)N PH006875 [2,0,0,0,0,0|0,0,2]=4 38 B11R1.22 CCC(Cl)C1=CC=C(C=C1)C S722235 [2,0,0,0,0,0|2,0,0]=4 39 B11R1.22 CCC(N)C1=CC=C(C=C1)C CBR02307 [2,0,0,0,0,0|2,0,0]=4 40 B11R1.22 CCC(N)C1=CC=C(C=C1)F CDS005688 [2,0,0,0,0,0|2,0,0]=4 41 B11R1.22 CCC(N)C1=CC=C(C=C1)O CBR00896 [2,0,0,0,0,0|2,0,0]=4 42 B11R1.22 CCC(O)C1=CC=C(C=C1)Br S434892 [2,0,0,0,0,0|1,0,0]=3 43 B11R1.22 CCC(O)C1=CC=C(C=C1)Cl S434884 [2,0,0,0,0,0|1,0,0]=3 44 B11R1.22 CCC(O)C1=CC=C(C=C1)F S434876 [2,0,0,0,0,0|1,0,0]=3 45 B11R1.22 CC[C@@H](O)C1=CC=C(C=C1)Cl PH018690 [2,0,0,0,0,0|1,0,0]=3 46 B11R1.22 CC[C@H](O)C1=CC=C(C=C1)Cl PH018691 [2,0,0,0,0,0|1,0,0]=3 47 B11R1.22 NC(CO)C1=CC=C(C=C1)Br CDS023854 [2,0,0,0,0,0|2,0,0]=4 48 B11R1.20 CC(C)OC1=CC=C(C=C1)N CDS002559 [2,0,0,0,0,0|2,0,0]=4 49 B11R1.20 CC(C)OC1=CC=C(C=C1)N PH011325 [2,0,0,0,0,0|2,0,0]=4 50 B11R1.20 NC1=CC=C(C=C1)CC(=S)O R466522 [2,0,0,0,0,0|1,0,1]=4 51 B11R1.36 C(C)(N)[C@@H](C)C1=CC=CC=C1 S327697 [2,0,0,0,0,0|1,0,0]=3 52 B11R1.36 C(C)(N)[C@H](C)C1=CC=CC=C1 S316911 [2,0,0,0,0,0|1,0,0]=3 53 B11R1.36 CC(C)C(C)C1=CC=CC=C1 S316091 [2,0,0,0,0,0|2,0,0]=4 54 B11R1.36 CC(C)[C@H](N)C1=CC=CC=C1 CDS015841 [2,0,0,0,0,0|2,0,0]=4 55 B11R1.36 CC(O)C(C)C1=CC=CC=C1 R157589 [2,0,0,0,0,0|2,0,0]=4 56 B11R1.36 CC(O)C(C)C1=CC=CC=C1 S313424 [2,0,0,0,0,0|2,0,0]=4 57 B11R1.36 CC(O)C(C)C1=CC=CC=C1 S313432 [2,0,0,0,0,0|2,0,0]=4 58 B11R1.36 CC(O)C(C)C1=CC=CC=C1 S485527 [2,0,0,0,0,0|2,0,0]=4 59 B11R1.36 CC(O)C(C)C1=CC=CC=C1 S494054 [2,0,0,0,0,0|2,0,0]=4 60 B11R1.36 CC(O)C(C)C1=CC=CC=C1 S494062 [2,0,0,0,0,0|2,0,0]=4 61 B11R1.36 N=C(N)C(O)C1=CC=CC=C1 CBR01201 [2,0,0,0,0,0|1,0,1]=4 62 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 S684473 [2,0,0,0,0,0|1,0,1]=4 63 B11R1.36 O=P(O)C(O)C1=CC=CC=C1 S576263 [2,0,0,0,0,0|2,0,0]=4 64 B11R1.36 [C@@H](C)(O)[C@@H](C)C1=CC=CC=C1 L157201 [2,0,0,0,0,0|2,0,0]=4 65 B11R1.40 N/C(=N\O)/CC1=CC=CC=C1 BOG00118 [2,0,0,0,0,0|1,0,1]=4 66 B11R1.40 N/C(=N\O)/CC1=CC=CC=C1 CDS003635 [2,0,0,0,0,0|1,0,1]=4 67 B11R1.40 OC(CCl)CC1=CC=CC=C1 S825743 [2,0,0,0,0,0|2,0,0]=4 68 B13R1.1 COC(CCCl)C1=CC=C(C=C1)C S363294 [1,1,0,0,0,0|2,0,0]=4 69 B13R1.1 COC(CCCl)C1=CC=C(C=C1)Cl S344486 [1,1,0,0,0,0|2,0,0]=4 70 B13R1.17 CC1=CC=C(C=C1)C(C)CCCO T195189 [1,1,0,0,0,0|2,0,0]=4 71 B13R1.452 COC1=CC=C(C=C1)C(N)CCO BBO000755 [1,1,0,0,0,0|2,0,0]=4 72 B13R1.1511 NC(CCO)C1=C(C=C(C=C1)Cl)Cl BBO000390 [1,1,0,0,0,0|2,0,0]=4 73 B13R1.47 CCCC(C)C(O)C1=CC=CC=C1 CDS018099 [1,1,0,0,0,0|2,0,0]=4 74 B13R1.152 C[C@H](C(=O)O)[C@H](O)C1=CC=CC=C1 T292249 [1,1,0,0,0,0|1,0,1]=4 75 B13R1.152 NC(C(=O)O)C(O)C1=CC=CC=C1 S914851 [1,1,0,0,0,0|0,0,1]=3 76 B13R1.152 NC(C(=O)O)C(O)C1=CN=CC=C1 S914975 [1,1,0,0,0,0|1,0,1]=4 77 B13R1.263 CC(C)(CO)C(N)C1=CC=CC=C1 KOB0162 [1,1,0,0,0,0|2,0,0]=4 78 B13R1.263 CC(C)(CO)C(O)C1=CC=NC=C1 S81435 [1,1,0,0,0,0|2,0,0]=4 79 B13R1.263 CC(C)(CO)[C@@H](N)C1=CC=CC=C1 KOB0154 [1,1,0,0,0,0|2,0,0]=4 80 B13R1.532 CCC(C)C(CO)C1=CC=CC=C1 S377643 [1,1,0,0,0,0|2,0,0]=4 81 B13R1.5 COC1=CC=C(C=C1)CC(N)CO PH004943 [1,1,0,0,0,0|1,0,0]=3 82 B13R1.133 CC1=CC=C(C=C1)CC(N)C(=O)O PH011203 [1,1,0,0,0,0|1,0,1]=4 83 B13R1.133 C[C@H](CC1=CC=C(C=C1)N)C(=O)O PH001854 [1,1,0,0,0,0|1,0,1]=4 84 B13R1.2879 CCC(N)CC1=CC(=C(C=C1)C)O T340685 [1,1,0,0,0,0|2,0,0]=4 85 B15R1.1333 NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-] PH000118 [0,2,0,0,0,0|0,0,1]=3 86 B15R1.1333 NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-] S196185 [0,2,0,0,0,0|0,0,1]=3 87 B15R1.1333 NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-] S241245 [0,2,0,0,0,0|0,0,1]=3 88 B15R1.1333 NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-] S245801 [0,2,0,0,0,0|0,0,1]=3 89 B15R1.1333 NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-] S64085 [0,2,0,0,0,0|0,0,1]=3 90 B15R1.1333 NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-] S64093 [0,2,0,0,0,0|0,0,1]=3 91 B13R2.520 CC1=CC=C(C=C1)C(O)C2CC2 S431672 [1,0,0,1,0,0|2,0,0]=4 92 B13R2.520 OC(C1=CC=C(C=C1)Br)C2CC2 S406937 [1,0,0,1,0,0|2,0,0]=4 93 B13R2.520 OC(C1=CC=C(C=C1)Cl)C2CC2 S407135 [1,0,0,1,0,0|2,0,0]=4 94 B13R2.520 OC(C1=CC=C(C=C1)F)C2CC2 S449911 [1,0,0,1,0,0|2,0,0]=4 95 B13R2.15 N[C@H]1CCC[C@@H]1C2=CC=CC=C2 PH018837 [1,0,0,1,0,0|2,0,0]=4 96 B13R2.32 CC1COC2=C(C1O)C=CC=C2 PH009239 [1,0,0,1,0,0|1,0,0]=3 97 B13R2.32 OC1C2=C(C=CC=C2)CCC1Br S946559 [1,0,0,1,0,0|2,0,0]=4 98 B13R2.148 NC1(CC1)CC2=CC=C(C=C2)Cl CBR00921 [1,0,0,1,0,0|2,0,0]=4 99 B13R1.14 OCC(O)CNC1=CC=C(C=C1)Cl PH011892 [1,0,0,0,0,1|2,0,0]=4