0 B13R1.45 CC(C)CCC(=O)C1=CC=CC=C1 Y11605 [0,0,0,0,0,0|1,0,0]=1 1 B13R1.45 CC(C)NNC(=O)C1=CC=NC=C1 S10635 [0,0,0,0,0,0|3,0,0]=3 2 B13R1.45 C[C@H](O)COC(=O)C1=CC=CC=C1 D93462 [0,0,0,0,0,0|1,0,0]=1 3 B13R1.45 O=C(O)CNC(=O)C1=CC=CC=C1 D81437 [0,0,0,0,0,0|3,0,1]=4 4 B12R1.30 C#CCOC(=O)C1=CC=CC=C1 D76871 [1,0,0,0,0,0|0,0,2]=3 5 B12R1.30 N#CCCC(=O)C1=CC=CC=C1 T71019 [1,0,0,0,0,0|2,0,1]=4 6 B12R1.30 NCCNC(=O)C1=CC=CC=C1 F20112 [1,0,0,0,0,0|2,0,0]=3 7 B12R1.30 O=C(CCCO)C1=CN=CC=C1 W11994 [1,0,0,0,0,0|3,0,0]=4 8 B12R1.30 O=C(NCCBr)C1=NC=CC=C1 W10393 [1,0,0,0,0,0|3,0,0]=4 9 B14R1.160 CC(=O)COC(=O)C1=C(N)C=CC=C1 A12001 [0,1,0,0,0,0|1,0,1]=3 10 B14R1.163 O=C(OC[C@@H](O)CO)C1=CC=CC=C1 C74734 [0,1,0,0,0,0|1,0,0]=2 11 B14R1.678 CC1=CC=C(C(=O)CCN(C)C)C=C1 30691 [0,1,0,0,0,0|2,0,0]=3 12 B14R1.678 CN(C)CCC(=O)C1=CC=C(Cl)C=C1 30440 [0,1,0,0,0,0|2,0,0]=3 13 B14R1.678 CN(C)CCC(=O)C1=CC=C(O)C=C1 75642 [0,1,0,0,0,0|2,0,0]=3 14 B14R1.813 CC(C)CNS(=O)(=O)C1=NC=CC=C1 AR3695 [0,1,0,0,0,0|3,0,0]=4 15 B14R1.3098 C[N+](C)(C)CCC(=O)C1=CC=CC=C1 C74257 [0,1,0,0,0,0|2,0,0]=3 16 B14R2.68 CN1CC=C(C2=CC=CC=C2)CC1 63934 [0,0,0,1,0,0|3,0,0]=4 17 B14R2.68 CN1CC=C(C2=CC=CC=C2)CC1 73421 [0,0,0,1,0,0|3,0,0]=4 18 B14R2.68 OC1COC(C2=CC=CC=C2)OC1 T71911 [0,0,0,1,0,0|1,0,2]=4 19 B14R2.25733 O=C1O[C@@H](C(=O)O)C2=C1C=CC=C2 D87638 [0,0,0,1,0,0|2,0,1]=4 20 B12R1.107 CC(C)C[C@H](N)C1=CC=CC=C1 20111 [0,0,0,0,1,0|1,0,1]=3 21 B12R1.107 CC(C)C[C@H](N)C1=CC=CC=C1 20113 [0,0,0,0,1,0|1,0,1]=3 22 B12R1.107 CC(C)C[C@H](N)C1=CC=CC=C1 Y11320 [0,0,0,0,1,0|1,0,1]=3 23 B12R1.107 CC(C)C[C@H](N)C1=CC=CC=C1 Y11540 [0,0,0,0,1,0|1,0,1]=3 24 B12R1.107 CC(C)C[C@H](N)C1=CC=CC=C1 Y11782 [0,0,0,0,1,0|1,0,1]=3 25 B12R1.107 CN(C)C[C@H](N)C1=CC=CC=C1 C11392 [0,0,0,0,1,0|2,0,1]=4 26 B12R1.107 O=C([O-])CC(=O)C1=CC=CC=C1 O12077 [0,0,0,0,1,0|2,0,1]=4 27 B11R1.16 CCCC(=O)C1=CN=CC=C1 N12405 [2,0,0,0,0,0|1,0,0]=3 28 B11R1.16 CCCC(=O)C1=NC=CC=C1 55420 [2,0,0,0,0,0|1,0,0]=3 29 B11R1.16 CCC[C@H](N)C1=CC=CC=C1 Y10270 [2,0,0,0,0,0|1,0,1]=4 30 B11R1.16 CCC[C@H](N)C1=CC=CC=C1 Y11637 [2,0,0,0,0,0|1,0,1]=4 31 B11R1.16 CCC[C@H](N)C1=CC=CC=C1 Y11944 [2,0,0,0,0,0|1,0,1]=4 32 B11R1.16 CONC(=O)C1=CC=CC=C1 W17974 [2,0,0,0,0,0|2,0,0]=4 33 B11R1.16 O=C(CCO)C1=CC=CC=C1 A11168 [2,0,0,0,0,0|1,0,0]=3 34 B11R1.28 ICCOCC1=CC=CC=C1 70075 [2,0,0,0,0,0|1,0,1]=4 35 B13R1.17 CC1=CC=C(C(=O)OCCO)C=C1 A11170 [1,1,0,0,0,0|1,0,0]=3 36 B13R1.17 NC1=CC=C(C(=O)NCCO)C=C1 C80025 [1,1,0,0,0,0|2,0,0]=4 37 B13R1.24 CCCCNC(=O)C1=CC=CC=C1 I11490 [1,1,0,0,0,0|1,0,0]=3 38 B13R1.674 CCCCC(=O)C1=C(F)C=CC=C1 N13949 [1,1,0,0,0,0|1,0,0]=3 39 B13R1.718 C[C@@H](CN)CNCC1=CC=CC=C1 T70173 [1,1,0,0,0,0|1,0,1]=4 40 B13R1.718 N[C@@H](CO)COCC1=CC=CC=C1 36094 [1,1,0,0,0,0|1,0,1]=4 41 B13R1.718 N[C@@H](CO)COCC1=CC=CC=C1 W15207 [1,1,0,0,0,0|1,0,1]=4 42 B13R1.718 OC[C@H](O)COCC1=CC=CC=C1 E10194 [1,1,0,0,0,0|1,0,1]=4 43 B13R1.132 CC(=O)CC(=O)C1=CC=C(Br)C=C1 F11171 [0,1,0,0,1,0|1,0,1]=4 44 B13R1.132 CC(C)C[C@H](N)C1=CC=C(Br)C=C1 Y11434 [0,1,0,0,1,0|1,0,1]=4 45 B13R1.132 CC(C)C[C@H](N)C1=CC=C(Br)C=C1 Y11435 [0,1,0,0,1,0|1,0,1]=4 46 B13R1.201 CC(C)CC(=O)C1=C(Cl)C=CC=C1 F10466 [0,1,0,0,1,0|0,0,0]=2 47 B13R1.201 CC(C)C[C@H](C)C1=C(N)C=CC=C1 C13510 [0,1,0,0,1,0|1,0,1]=4 48 B13R1.201 CC(C)C[C@H](N)C1=C(N)C=CC=C1 F52561 [0,1,0,0,1,0|1,0,1]=4 49 B13R1.352 CS(=O)(=O)CC(=O)C1=CC=CC=C1 T72377 [0,1,0,0,1,0|2,0,0]=4 50 B15R1.500 CN(C)C(=O)CCC(=O)C1=CC=CC=C1 D94218 [0,1,0,0,0,1|2,0,0]=4 51 B15R1.111 CC(C)COC(=O)NC1=CC=C(I)C=C1 W13120 [0,1,0,0,0,1|0,0,0]=2 52 B15R1.889 CC(C)CNC(=O)C1=CC(N)=C(Cl)C=C1 31934 [0,2,0,0,0,0|1,0,0]=3 53 B15R1.889 C[C@H](O)CNC(=O)C1=CC(F)=C(F)C=C1 31796 [0,2,0,0,0,0|2,0,0]=4 54 B15R1.86 CNC1=C(C(=O)OCC(C)C)C=CC=C1 31908 [0,2,0,0,0,0|0,0,0]=2 55 B15R1.5822 C[C@H](O)CNC(=O)C1=C(Cl)C=C(Cl)C=C1 31539 [0,2,0,0,0,0|2,0,0]=4 56 B15R1.132 O=C(NC[C@H](O)CO)C1=CC=C(O)C=C1 A12067 [0,2,0,0,0,0|2,0,0]=4 57 B15R1.23261 CC(C)(N)CNS(=O)(=O)C1=CC=CC=C1 W11277 [0,2,0,0,0,0|2,0,0]=4 58 B13R2.3 C1=CC=C(B2OCCCO2)C=C1 D71701 [1,0,0,1,0,0|1,0,1]=4 59 B13R2.371 N[C@H]1COC(=O)C2=C1C=CC=C2 Y11200 [1,0,0,1,0,0|1,0,0]=3 60 B13R2.371 O=C1CC[C@H](O)C2=C1C=CC=C2 70927 [1,0,0,1,0,0|2,0,0]=4 61 B13R2.371 O=C1COC(=O)C2=C1C=CC=C2 C75667 [1,0,0,1,0,0|1,0,1]=4 62 B13R2.690 O=C(CC1CC1)C2=CC=CC=C2 72374 [1,0,0,1,0,0|1,0,0]=3 63 B13R2.690 O=C(NC1CC1)C2=CC=NC=C2 W13162 [1,0,0,1,0,0|2,0,0]=4 64 B13R2.5252 O=C1NCCOC2=C1C=CC=C2 71397 [1,0,0,1,0,0|2,0,0]=4 65 B13R2.5252 O=C1NCCSC2=C1C=CC=C2 81809 [1,0,0,1,0,0|2,0,0]=4 66 B13R2.3122 CC1(C)CCNC2=C1C=CC=C2 W18201 [1,0,0,1,0,0|2,0,0]=4 67 B13R2.328 C[C@H]1CC(=O)C2=C(C=CC=C2)N1 72373 [0,0,0,1,1,0|1,0,0]=3 68 B13R2.12159 CC1(C)NC(=O)C2=C1C=CC=C2 37674 [0,0,0,1,1,0|1,0,0]=3 69 B13R2.12159 CC1=CC(C)(C)C2=C1C=CC=C2 D93282 [0,0,0,1,1,0|1,0,1]=4 70 B15R2.612 O=C1CC(OC(=O)C2=CC=CC=C2)C1 37957 [0,0,0,1,0,1|1,0,1]=4 71 B15R2.7494 CC1(C)CCC(=O)C2=C1C=CC(Br)=C2 59796 [0,1,0,1,0,0|1,0,0]=3 72 B15R2.7494 CC1(C)CCC(=O)C2=C1C=CC(N)=C2 59799 [0,1,0,1,0,0|1,0,0]=3 73 B15R2.467 CC1(C)CO[C@H](C2=CC=CC=C2)CN1 F52706 [0,1,0,1,0,0|1,0,1]=4 74 B15R2.14787 CC1(C)CCC(=O)C2=C1C=C(Br)C=C2 I10575 [0,1,0,1,0,0|1,0,0]=3 75 B11R1.91 C[C@H](N)CCC1=CC=CC=C1 Y11691 [1,0,0,0,1,0|1,0,1]=4 76 B11R1.36 CC(C)[C@H](N)C1=CC=CC=C1 74050 [0,0,0,0,2,0|1,0,1]=4 77 B11R1.36 CC(C)[C@H](N)C1=CC=CC=C1 F16904 [0,0,0,0,2,0|1,0,1]=4 78 B11R1.36 CC(C)[C@H](N)C1=CC=CC=C1 Y11074 [0,0,0,0,2,0|1,0,1]=4 79 B11R1.36 C[C@H](F)C(=O)C1=CC=CC=C1 C10603 [0,0,0,0,2,0|1,0,0]=3 80 B13R1.44 CCCOC(=O)CC1=CC=CC=C1 A12538 [1,0,0,0,0,1|0,0,0]=2