0 B8R1.18 CC1=C(C)NC(N)=N1 D41246 [0,0,0,0,0,0|2,0,2]=4 1 B8R1.18 CC1=C(C)OC(=O)O1 D39178 [0,0,0,0,0,0|2,0,2]=4 2 B8R1.18 CC1=C(C)SC(Br)=N1 B37797 [0,0,0,0,0,0|1,1,2]=4 3 B8R1.18 CC1=C(C)SC(N)=N1 D41205 [0,0,0,0,0,0|1,1,2]=4 4 B8R1.18 CC1=C(C)SC(N)=N1 D41367 [0,0,0,0,0,0|1,1,2]=4 5 B8R1.18 CC1=CC(=O)C[C@@H]1C D43712 [0,0,0,0,0,0|3,0,1]=4 6 B8R1.18 CC1=CC(=O)O[C@@H]1O H32216 [0,0,0,0,0,0|3,0,1]=4 7 B8R1.18 CC1=CC(=O)[C@H](C)O1 D43303 [0,0,0,0,0,0|2,0,1]=3 8 B8R1.18 CC1=CC(C)=NN1C T41425 [0,0,0,0,0,0|2,0,2]=4 9 B8R1.18 CC1=CN(C)N=C1I K41134 [0,0,0,0,0,0|3,0,1]=4 10 B8R1.18 CC1=NC(Br)=C(C)S1 B41110 [0,0,0,0,0,0|1,1,2]=4 11 B8R1.18 CC1=NC(C)=C(C)O1 T43377 [0,0,0,0,0,0|0,0,2]=2 12 B8R1.18 CC1=NN(C)C=C1Br B12747 [0,0,0,0,0,0|3,0,1]=4 13 B8R1.18 CC1=NN(C)C=C1I K41135 [0,0,0,0,0,0|3,0,1]=4 14 B8R1.18 CC1=NN(C)C=C1N A10473 [0,0,0,0,0,0|3,0,1]=4 15 B8R1.18 CC1=NN(C)C=C1N D41244 [0,0,0,0,0,0|3,0,1]=4 16 B8R1.18 CC1=NN(C)N=C1Br B39014 [0,0,0,0,0,0|3,0,1]=4 17 B7R1.2 CC1=CC(=O)CO1 M41117 [1,0,0,0,0,0|2,0,1]=4 18 B7R1.2 CC1=CC(C)=NO1 D39182 [1,0,0,0,0,0|2,0,1]=4 19 B7R1.2 CC1=CN(C)N=C1 D69464 [1,0,0,0,0,0|2,0,1]=4 20 B7R1.2 CC1=CN=C(C)S1 D38993 [1,0,0,0,0,0|0,1,2]=4 21 B7R1.2 CC1=CNC(C)=N1 D41187 [1,0,0,0,0,0|1,0,2]=4 22 B7R1.2 CC1=COC(N)=N1 A2053 [1,0,0,0,0,0|1,0,2]=4 23 B7R1.2 CC1=CSC(C)=N1 D41174 [1,0,0,0,0,0|0,1,2]=4 24 B7R1.2 CC1=NC(N)=NO1 M39856 [1,0,0,0,0,0|2,0,1]=4 25 B7R1.2 CC1=NN(C)C=C1 D4115 [1,0,0,0,0,0|2,0,1]=4 26 B7R1.2 CC1=NN=C(C)O1 D13454 [1,0,0,0,0,0|1,0,2]=4 27 B7R1.2 C[C@@H]1CC[C@@H](C)N1 D60301 [1,0,0,0,0,0|1,0,2]=4 28 B7R1.2 C[C@H]1CCC(=O)N1 M61805 [1,0,0,0,0,0|2,0,1]=4 29 B7R1.2 NC1=NC(=O)CO1 A39836 [1,0,0,0,0,0|2,0,1]=4 30 B7R1.4 CC1=C(C)NC=N1 D41358 [1,0,0,0,0,0|1,0,2]=4 31 B7R1.4 CC1=C(C)NC=N1 D43581 [1,0,0,0,0,0|1,0,2]=4 32 B7R1.4 CC1=C(C)SC=N1 D41175 [1,0,0,0,0,0|0,1,2]=4 33 B7R1.4 CC1=CNN=C1C D22811 [1,0,0,0,0,0|2,0,1]=4 34 B7R1.4 CC1=CNN=C1C D60965 [1,0,0,0,0,0|2,0,1]=4 35 B7R1.4 CN1CCN=C1N M40301 [1,0,0,0,0,0|3,0,0]=4 36 B7R1.4 C[C@@H]1OCCC1=O M41223 [1,0,0,0,0,0|2,0,0]=3 37 B7R1.4 C[C@H]1CCCC1=O M41458 [1,0,0,0,0,0|3,0,0]=4 38 B7R1.4 C[C@H]1CCNC1=O M41257 [1,0,0,0,0,0|2,0,1]=4 39 B7R1.4 C[C@H]1CCOC1=O M41224 [1,0,0,0,0,0|3,0,0]=4 40 B9R1.22 CC1=NC(C)=C(CO)S1 D43393 [0,1,0,0,0,0|0,1,2]=4 41 B9R1.22 CC1=NN(C)C=C1CN D23506 [0,1,0,0,0,0|2,0,1]=4 42 B7R0.2 COC(=O)C[C@@H](C)O M68364 [0,0,1,0,0,0|3,0,0]=4 43 B7R0.2 COC(=O)C[C@H](C)O M37970 [0,0,1,0,0,0|3,0,0]=4 44 B7R0.5 CCC=C(C)C(=O)O M39198 [0,0,1,0,0,0|2,0,1]=4 45 B7R0.5 CCOC(=O)C(C)=O E60800 [0,0,1,0,0,0|2,0,1]=4 46 B7R0.5 CCOC(=O)[C@@H](C)N A39194 [0,0,1,0,0,0|3,0,0]=4 47 B7R0.5 CCOC(=O)[C@@H](C)O E68607 [0,0,1,0,0,0|2,0,0]=3 48 B7R0.5 CCOC(=O)[C@H](C)F E41270 [0,0,1,0,0,0|3,0,0]=4 49 B7R0.5 CCOC(=O)[C@H](C)S E40385 [0,0,1,0,0,0|2,1,0]=4 50 B7R0.5 CC\C=C(/C)C(=O)O M41462 [0,0,1,0,0,0|2,0,1]=4 51 B7R0.7 CCOC(C)=NC#N E41191 [0,0,1,0,0,0|1,0,2]=4 52 B9R2.39 O=C1NC2CCC1C2 A64651 [0,0,0,1,0,0|2,0,1]=4 53 B9R2.39 O=C1OC2CCC1C2 X31814 [0,0,0,1,0,0|3,0,0]=4 54 B9R1.34 CC1=CC(C)=NC(C)=C1 T69125 [0,0,0,0,0,1|1,0,2]=4 55 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)O1 D19918 [0,0,0,0,0,1|2,0,0]=3 56 B9R1.69 CC1=CN=C(C)C(C)=C1 T39433 [0,0,0,0,0,1|1,0,2]=4 57 B9R1.69 C[C@H]1CN(C)[C@H](C)CN1 T10146 [0,0,0,0,0,1|3,0,0]=4 58 B9R1.69 C[C@H]1CN[C@H](C)CN1C T11952 [0,0,0,0,0,1|3,0,0]=4 59 B6R0.1 CCOC(=O)CO E37817 [1,0,1,0,0,0|2,0,0]=4 60 B6R0.1 CCO\C(C)=N\O E68624 [1,0,1,0,0,0|1,0,1]=4 61 B6R0.2 CC(C)C[C@H](C)N M43511 [1,0,1,0,0,0|1,0,1]=4 62 B6R0.2 CC(C)NC(C)C D64760 [1,0,1,0,0,0|2,0,0]=4 63 B6R0.4 CCCCC(=N)N P41343 [1,0,1,0,0,0|2,0,0]=4 64 B6R0.3 CCN(C)C(C)=O E40404 [1,0,1,0,0,0|2,0,0]=4 65 B6R0.3 CC[C@@H](C)C(=O)O M40381 [1,0,1,0,0,0|2,0,0]=4 66 B6R0.3 COC(=O)[C@@H](C)O M68913 [1,0,1,0,0,0|2,0,0]=4 67 B6R0.3 COC(=O)[C@H](C)O M69777 [1,0,1,0,0,0|2,0,0]=4 68 B6R0.3 CON(C)C(C)=O M3307 [1,0,1,0,0,0|2,0,0]=4 69 B6R0.3 CO[C@@H](C)C(=O)O M11053 [1,0,1,0,0,0|2,0,0]=4 70 B6R0.3 CO[C@@H](C)C(=O)O M69861 [1,0,1,0,0,0|2,0,0]=4 71 B6R0.3 CO[C@H](C)C(=O)O M8894 [1,0,1,0,0,0|2,0,0]=4 72 B6R1.2 CC1=COC=N1 M13405 [2,0,0,0,0,0|0,0,2]=4 73 B6R1.2 CC1=NCCC1 M41239 [2,0,0,0,0,0|1,0,0]=3 74 B6R1.2 NC1=NCCC1 D38561 [2,0,0,0,0,0|2,0,0]=4 75 B6R1.2 O=C1CCOC1 X0391 [2,0,0,0,0,0|2,0,0]=4 76 B8R0.5 CCOC(=O)C[C@@H](C)O E64944 [0,1,1,0,0,0|2,0,0]=4 77 B8R0.3 CCN[C@@H](C)C(=O)OC M32327 [0,1,1,0,0,0|2,0,0]=4 78 B8R0.22 CCOC(CBr)OCC B8051 [0,1,1,0,0,0|1,0,1]=4 79 B8R0.22 CCOC(CI)OCC D1378 [0,1,1,0,0,0|1,0,1]=4 80 B8R0.22 CCOC(CN)OCC D41622 [0,1,1,0,0,0|1,0,1]=4 81 B8R0.22 CCOC(CO)OCC D37875 [0,1,1,0,0,0|1,0,1]=4 82 B8R1.1 CC1=NC(CCl)=NO1 C40128 [1,1,0,0,0,0|1,0,1]=4 83 B8R1.1 CC1=NC(CN)=CO1 M41196 [1,1,0,0,0,0|0,0,2]=4 84 B8R1.1 CC1=NC(CN)=CO1 M41310 [1,1,0,0,0,0|0,0,2]=4 85 B8R1.1 CC1=NC=C(CN)O1 M41197 [1,1,0,0,0,0|0,0,2]=4 86 B8R1.1 CC1=NC=C(CO)O1 M37561 [1,1,0,0,0,0|0,0,2]=4 87 B8R1.51 C=C1COC(C)(C)O1 D8451 [1,1,0,0,0,0|1,0,1]=4 88 B10R1.118 C[C@H]1OC(=O)[C@@H](C)OC1=O D32147 [0,1,0,0,0,1|2,0,0]=4 89 B10R1.59 CC(=O)C1=C(C)OC(C)=N1 D46406 [0,2,0,0,0,0|0,0,2]=4 90 B10R1.560 CC1(C)CC(=O)C(C)(C)O1 T47089 [0,2,0,0,0,0|2,0,0]=4 91 B8R1.4 CN1CCC[C@@H](O)C1 H1521 [0,0,1,1,0,0|2,0,0]=4 92 B8R1.4 CN1CCC[C@H](O)C1 H0286 [0,0,1,1,0,0|2,0,0]=4 93 B8R1.4 CN1CCC[C@H](O)C1 H1522 [0,0,1,1,0,0|2,0,0]=4 94 B8R1.4 C[C@@H]1CC(=O)CCO1 M11329 [0,0,1,1,0,0|2,0,0]=4 95 B8R1.4 C[C@H]1CC(=O)CCO1 M11328 [0,0,1,1,0,0|2,0,0]=4 96 B8R1.4 C[C@H]1CC(=O)CCO1 M14197 [0,0,1,1,0,0|2,0,0]=4 97 B8R1.5 CC1=NCCCN1C D39201 [0,0,1,1,0,0|2,0,0]=4 98 B8R1.5 C[C@H]1CCCCC1=O M68370 [0,0,1,1,0,0|2,0,0]=4 99 B8R1.5 O=C1NCCC[C@@H]1O H36756 [0,0,1,1,0,0|1,0,1]=4 100 B8R1.7 CC(=O)C1CCCC1 C69351 [0,0,1,1,0,0|2,0,0]=4 101 B8R1.7 N=C(N)[C@@H]1CCCN1 P69767 [0,0,1,1,0,0|2,0,0]=4 102 B8R1.7 N=C(N)[C@@H]1CCCO1 T41316 [0,0,1,1,0,0|1,0,0]=3 103 B8R1.7 O=C(O)[C@@H]1CCCO1 T37842 [0,0,1,1,0,0|2,0,0]=4 104 B8R1.7 O=C(O)[C@@H]1CCCO1 X25975 [0,0,1,1,0,0|2,0,0]=4 105 B8R1.7 O=C(O)[C@H]1CCCO1 T25974 [0,0,1,1,0,0|2,0,0]=4 106 B8R1.37 CCOC(=O)[C@@H]1CO1 E29853 [0,0,1,1,0,0|2,0,0]=4 107 B8R1.8 CCO[C@@H]1CCNC1 E13930 [0,0,1,1,0,0|2,0,0]=4 108 B8R1.8 CCO[C@H]1CCNC1 E14045 [0,0,1,1,0,0|2,0,0]=4 109 B10R2.71 O=C1CC2CCC(C1)O2 X10656 [0,0,0,1,0,1|2,0,0]=4 110 B10R2.178 O=C1NCC2CCC1O2 X6210 [0,0,0,1,0,1|1,0,1]=4 111 B6R1.4 C[C@@H]1OCC1=O M61882 [1,0,0,0,1,0|1,0,0]=3 112 B6R1.5 CC1CC(=O)C1 M17286 [1,0,0,0,1,0|2,0,0]=4 113 B8R1.3 C[C@@H]1CO[C@H](C)CN1 D43484 [1,0,0,0,0,1|0,0,2]=4 114 B8R1.3 C[C@H]1CN[C@H](C)CO1 D41580 [1,0,0,0,0,1|0,0,2]=4 115 B8R1.3 C[C@H]1CO[C@@H](C)CN1 D43485 [1,0,0,0,0,1|0,0,2]=4