0 B4R0.1 C=NN(C)C CS-M3085 [0,0,0,0,0,0|4,0,0]=4 1 B4R0.1 C[C@@H](N)CF CS-0104382 [0,0,0,0,0,0|2,0,0]=2 2 B4R0.1 C[C@H](N)CF CS-0090252 [0,0,0,0,0,0|2,0,0]=2 3 B4R0.1 NC(=O)CI CS-0020050 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 OCC(F)F CS-0020170 [0,0,0,0,0,0|2,0,0]=2 5 B3R0.2 CB(O)O CS-W018525 [1,0,0,0,0,0|1,0,0]=2 6 B3R0.2 CC(O)=S CS-0015317 [1,0,0,0,0,0|0,1,1]=3 7 B5R0.1 C#CCC(=O)O CS-W004784 [0,1,0,0,0,0|2,0,1]=4 8 B5R0.1 C=CC[C@H](C)O CS-0081915 [0,1,0,0,0,0|1,0,0]=2 9 B5R0.1 CC(F)CCN CS-0104778 [0,1,0,0,0,0|2,0,0]=3 10 B5R0.1 CCC[C@H](C)N CS-W006528 [0,1,0,0,0,0|2,0,0]=3 11 B5R0.1 CN(C)CCBr CS-W004693 [0,1,0,0,0,0|3,0,0]=4 12 B5R0.1 COC[C@@H](C)N CS-W019198 [0,1,0,0,0,0|1,0,0]=2 13 B5R0.1 C[C@H](N)CCO CS-W019851 [0,1,0,0,0,0|1,0,0]=2 14 B5R0.1 C[C@H](O)CCO CS-W016671 [0,1,0,0,0,0|0,0,0]=1 15 B5R0.3 C=C(C#N)CO CS-0079973 [0,1,0,0,0,0|1,0,2]=4 16 B5R0.3 CC(CN)CCl CS-0038279 [0,1,0,0,0,0|2,0,0]=3 17 B5R0.3 CCC(C)NN CS-0035425 [0,1,0,0,0,0|2,0,0]=3 18 B5R0.3 CCC(F)CN CS-0104693 [0,1,0,0,0,0|2,0,0]=3 19 B5R0.3 CO[C@H](C)CO CS-W011349 [0,1,0,0,0,0|0,0,0]=1 20 B5R0.3 OCC(O)CO CS-B1784 [0,1,0,0,0,0|0,0,0]=1 21 B5R0.3 OC[C@@H](O)CF CS-0022575 [0,1,0,0,0,0|0,0,0]=1 22 B5R0.3 OC[C@H](O)CF CS-0022569 [0,1,0,0,0,0|0,0,0]=1 23 B5R0.3 [C@@H](O)(CC)CO CS-W005888 [0,1,0,0,0,0|0,0,0]=1 24 B5R0.4 CC(C)(F)CO CS-D1107 [0,1,0,0,0,0|1,0,0]=2 25 B5R0.4 CC(F)(F)CN CS-0028374 [0,1,0,0,0,0|2,0,0]=3 26 B5R0.5 CC(=O)C(C)N CS-0105630 [0,1,0,0,0,0|1,0,2]=4 27 B5R0.5 CC(C)C(N)=S CS-W011304 [0,1,0,0,0,0|1,1,1]=4 28 B5R0.5 CC(C)S(=O)[O-] CS-M3052 [0,1,0,0,0,0|2,0,1]=4 29 B5R0.5 CC(O)C(=O)[O-] CS-0021602 [0,1,0,0,0,0|0,0,2]=3 30 B5R0.5 C[C@H](N)C(N)=O CS-0005782 [0,1,0,0,0,0|1,0,2]=4 31 B5R1.2 OC1CNC1 CS-D0673 [0,0,0,1,0,0|1,0,0]=2 32 B5R1.3 NNC1CC1 CS-B1049 [0,0,0,1,0,0|3,0,0]=4 33 B5R1.3 O=CC1CC1 CS-W013759 [0,0,0,1,0,0|1,0,2]=4 34 B5R1.3 OC[C@H]1CO1 CS-0001461 [0,0,0,1,0,0|0,0,0]=1 35 B5R1.4 CC1CC1N CS-0047191 [0,0,0,1,0,0|2,0,0]=3 36 B2R0.1 CNN CS-W022891 [2,0,0,0,0,0|2,0,0]=4 37 B4R0.2 C#CCON CS-B1211 [1,1,0,0,0,0|0,0,2]=4 38 B4R0.2 C=CCCN CS-0028781 [1,1,0,0,0,0|1,0,1]=4 39 B4R0.2 ClCCCI CS-W018493 [1,1,0,0,0,0|1,0,0]=3 40 B4R0.3 C[S+](C)(C)=O CS-0097768 [1,1,0,0,0,0|1,0,1]=4 41 B4R0.3 C[S+](C)(C)=O CS-W008974 [1,1,0,0,0,0|1,0,1]=4 42 B4R0.3 C[Ti](C)(Cl)Cl CS-0026546 [1,1,0,0,0,0|2,0,0]=4 43 B6R0.1 COC(=O)CCO CS-0022864 [0,2,0,0,0,0|0,0,2]=4 44 B6R0.2 CC(C)NC(C)C CS-B1708 [0,2,0,0,0,0|2,0,0]=4 45 B6R0.2 C[C@H](N)CC(=O)O CS-0031371 [0,2,0,0,0,0|1,0,0]=3 46 B6R0.3 CC(C)[C@H](N)CO CS-W020370 [0,2,0,0,0,0|1,0,0]=3 47 B6R0.3 CNC(C)C(C)C CS-W000156 [0,2,0,0,0,0|2,0,0]=4 48 B6R0.3 CO[C@@H](C)C(=O)O CS-D0537 [0,2,0,0,0,0|0,0,1]=3 49 B6R0.4 CC(C)NCCCl CS-W006300 [0,2,0,0,0,0|2,0,0]=4 50 B6R0.5 CC(C)(F)CCN CS-0061673 [0,2,0,0,0,0|2,0,0]=4 51 B6R0.5 CC(C)(N)CCO CS-W004889 [0,2,0,0,0,0|1,0,0]=3 52 B6R0.5 CNCC(C)(C)C CS-W020152 [0,2,0,0,0,0|2,0,0]=4 53 B6R0.8 CC(C)(C#N)CO CS-W018923 [0,2,0,0,0,0|1,0,0]=3 54 B6R0.8 CNC(C)(C)CO CS-W018699 [0,2,0,0,0,0|1,0,0]=3 55 B6R0.8 NCC(F)(F)CN CS-0038484 [0,2,0,0,0,0|2,0,0]=4 56 B6R0.8 OCC(F)(F)CO CS-0094694 [0,2,0,0,0,0|1,0,0]=3 57 B6R0.7 CC(C)(Br)C(=N)O CS-W004757 [0,2,0,0,0,0|1,0,1]=4 58 B6R0.7 CC(C)(O)C(=N)N CS-0036093 [0,2,0,0,0,0|1,0,1]=4 59 B6R0.7 C[C@@H](O)C(F)(F)F CS-0047167 [0,2,0,0,0,0|1,0,0]=3 60 B6R0.7 [C@H](C)(N)C(F)(F)F CS-W006413 [0,2,0,0,0,0|2,0,0]=4 61 B6R1.2 C[C@@H]1CCCN1 CS-W019122 [0,1,0,1,0,0|2,0,0]=4 62 B6R1.2 FC1CCNC1 CS-W005668 [0,1,0,1,0,0|2,0,0]=4 63 B6R1.2 F[C@@H]1CCNC1 CS-M3463 [0,1,0,1,0,0|2,0,0]=4 64 B6R1.2 N[C@@H]1CCOC1 CS-W019413 [0,1,0,1,0,0|1,0,0]=3 65 B6R1.2 OC1CCOC1 CS-M0786 [0,1,0,1,0,0|0,0,0]=2 66 B6R1.2 O[C@H]1CCOC1 CS-D0600 [0,1,0,1,0,0|0,0,0]=2 67 B6R1.3 CCNC1CC1 CS-0046972 [0,1,0,1,0,0|2,0,0]=4 68 B6R1.3 OCC[C@@H]1CO1 CS-0057154 [0,1,0,1,0,0|0,0,0]=2 69 B6R1.5 CC1CC(N)C1 CS-W006905 [0,1,0,1,0,0|2,0,0]=4 70 B6R1.5 NC1CC(F)C1 CS-0045538 [0,1,0,1,0,0|2,0,0]=4 71 B6R1.5 NC1CC(O)C1 CS-W003832 [0,1,0,1,0,0|1,0,0]=3 72 B6R1.5 N[C@H]1C[C@@H](O)C1 CS-W022615 [0,1,0,1,0,0|1,0,0]=3 73 B6R1.8 C[C@@H]1C[C@H]1CN CS-0039743 [0,1,0,1,0,0|2,0,0]=4 74 B6R1.10 CC1(O)COC1 CS-W005276 [0,1,0,1,0,0|0,0,0]=2 75 B6R1.4 CC1OCC1=O CS-0051833 [0,1,0,1,0,0|0,0,2]=4 76 B6R1.6 N#CC1CCC1 CS-0007644 [0,1,0,1,0,0|2,0,0]=4 77 B6R1.6 N#CC1CNC1 CS-W018612 [0,1,0,1,0,0|2,0,0]=4 78 B6R1.6 N#CC1COC1 CS-0043332 [0,1,0,1,0,0|1,0,0]=3 79 B6R1.6 NCC1CCC1 CS-W004986 [0,1,0,1,0,0|2,0,0]=4 80 B6R1.6 NCC1CCC1 CS-W022619 [0,1,0,1,0,0|2,0,0]=4 81 B6R1.6 NNC1CCC1 CS-D1710 [0,1,0,1,0,0|2,0,0]=4 82 B6R1.7 CC1(CN)CC1 CS-0037189 [0,1,0,1,0,0|2,0,0]=4 83 B6R1.7 CC1(CO)N=N1 CS-0101345 [0,1,0,1,0,0|1,0,0]=3 84 B6R1.7 NCC1(O)CC1 CS-W005471 [0,1,0,1,0,0|1,0,0]=3 85 B6R1.7 OCC1(O)CC1 CS-0037029 [0,1,0,1,0,0|0,0,0]=2