0 B8R0.1 CCCC[C@H](N)CCO AT14318 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.1 CCOC(=O)\C=C\CO AT14907 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.1 CCCNNCCC D79943 [1,0,0,0,0,0|3,0,0]=4 3 B7R0.1 NCCC\C=C\CO AT22200 [1,0,0,0,0,0|3,0,0]=4 4 B7R0.3 CCONC(=O)CO AT24923 [1,0,0,0,0,0|3,0,0]=4 5 B7R0.3 COC(=O)C#CCN AT20732 [1,0,0,0,0,0|1,0,2]=4 6 B7R0.3 C\C=C(/C)CCCC T72329 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.3 O=C(CO)NCCO D86391 [1,0,0,0,0,0|3,0,0]=4 8 B9R0.34 CCOC(=O)CC(=O)CO D75487 [0,1,0,0,0,0|1,0,1]=3 9 B9R0.34 CCOC(=O)C[C@H](C)CI AT23325 [0,1,0,0,0,0|1,0,0]=2 10 B9R0.34 CCOC(=O)C[C@H](N)CF AT24446 [0,1,0,0,0,0|1,0,0]=2 11 B9R0.34 CCOC(=O)C[C@H](O)CO C11381 [0,1,0,0,0,0|1,0,0]=2 12 B9R0.35 CC#CC(=O)C(=O)OCC AT16811 [0,1,0,0,0,0|0,0,3]=4 13 B9R1.2 CC[C@H]1CCNC(=O)C1 AC8855 [0,0,0,1,0,0|1,0,0]=2 14 B9R1.2 NC[C@H]1CCCC(=O)N1 F20761 [0,0,0,1,0,0|3,0,0]=4 15 B9R1.2 O=C1CCC[C@H](CO)N1 C14538 [0,0,0,1,0,0|3,0,0]=4 16 B9R1.2 O=C1CCC[C@H](CO)N1 P11606 [0,0,0,1,0,0|3,0,0]=4 17 B9R1.2 O=C1CCO[C@@H](CO)C1 C91884 [0,0,0,1,0,0|3,0,0]=4 18 B9R1.2 O=C1C[C@@H](CBr)CCN1 AC8741 [0,0,0,1,0,0|2,0,0]=3 19 B9R1.15 CO[C@H]1COCCC1=O D75195 [0,0,0,1,0,0|3,0,0]=4 20 B9R1.15 O=C1CCCC[C@@H]1CO 62260 [0,0,0,1,0,0|2,0,0]=3 21 B9R1.33 CCN[C@H]1CCNC1=O AT19099 [0,0,0,1,0,0|2,0,0]=3 22 B9R1.33 NCC[C@H]1CCNC1=O AT19079 [0,0,0,1,0,0|2,0,0]=3 23 B9R1.33 O=C1NCCN1CCBr AC9134 [0,0,0,1,0,0|3,0,0]=4 24 B9R1.48 C[C@H]1CC(=O)NCCN1 12217 [0,0,0,1,0,0|3,0,0]=4 25 B9R1.48 C[C@H]1CC(=O)NCCN1 92001 [0,0,0,1,0,0|3,0,0]=4 26 B9R1.48 C[C@H]1CNCC[C@@H](C)O1 E72987 [0,0,0,1,0,0|2,0,1]=4 27 B9R1.48 N[C@H]1CCCNC(=O)C1 F19647 [0,0,0,1,0,0|3,0,0]=4 28 B9R1.75 CCNC(=O)NC1CC1 AT23682 [0,0,0,1,0,0|2,0,0]=3 29 B9R1.75 CCOC(=O)C[C@H]1CO1 A11336 [0,0,0,1,0,0|1,0,0]=2 30 B9R1.134 CCC[N+]1(C)CCCC1 Y14707 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.183 CCOC(=O)C1CC1O 92030 [0,0,0,1,0,0|1,0,0]=2 32 B6R0.1 COCC(=O)CBr AT12825 [2,0,0,0,0,0|2,0,0]=4 33 B6R0.4 CC(=O)CCCN C77428 [2,0,0,0,0,0|1,0,0]=3 34 B8R0.3 C#CC[C@H](N)C(=O)OC AT23617 [1,1,0,0,0,0|0,0,2]=4 35 B8R0.3 COC(=O)[C@@H](C)CCBr AT23330 [1,1,0,0,0,0|1,0,0]=3 36 B8R0.8 CCCCC(=O)C(=O)[O-] D88060 [1,1,0,0,0,0|1,0,1]=4 37 B8R0.9 COC(=O)CC[C@H](C)Br AT23331 [1,1,0,0,0,0|0,0,0]=2 38 B8R0.9 COC(=O)\C=C\C(C)C D77192 [1,1,0,0,0,0|0,0,2]=4 39 B8R0.19 CCC(C)CC(C)CC T71466 [1,1,0,0,0,0|1,0,1]=4 40 B8R0.19 COC(=O)CC(=O)CF AT24447 [1,1,0,0,0,0|1,0,1]=4 41 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [1,1,0,0,0,0|1,0,0]=3 42 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [1,1,0,0,0,0|1,0,0]=3 43 B10R0.32 CCOC(=O)[C@@H](N)CN(C)C AT25505 [0,2,0,0,0,0|1,0,0]=3 44 B10R0.2 CCOC(=O)CN(C)CCN AT15291 [0,2,0,0,0,0|1,0,0]=3 45 B10R0.26 CCOC(=O)CC(=O)C(Cl)Cl Y14766 [0,2,0,0,0,0|1,0,1]=4 46 B10R0.26 CCOC(=O)C[C@H](N)C(C)C F53604 [0,2,0,0,0,0|0,0,0]=2 47 B10R0.26 CCOC(=O)C[C@H](N)C(C)C F53696 [0,2,0,0,0,0|0,0,0]=2 48 B8R1.2 CC[C@H]1CCCCN1 I11451 [1,0,0,1,0,0|2,0,0]=4 49 B8R1.5 C[C@@H]1OCCN[C@@H]1C 90059 [1,0,0,1,0,0|1,0,1]=4 50 B8R1.5 C[C@@H]1OCCN[C@@H]1C W15992 [1,0,0,1,0,0|1,0,1]=4 51 B8R1.11 C[C@@H]1OCC[C@@H]1CN 73022 [1,0,0,1,0,0|1,0,1]=4 52 B8R1.22 C[C@H]1CCOCCN1 33399 [1,0,0,1,0,0|1,0,1]=4 53 B8R1.22 NC1CCC=CCC1 E73311 [1,0,0,1,0,0|2,0,0]=4 54 B8R1.1 CO[C@@H]1CNC(=O)C1 AT19116 [1,0,0,1,0,0|2,0,0]=4 55 B8R1.1 NC[C@@H]1CNC(=O)C1 33527 [1,0,0,1,0,0|2,0,0]=4 56 B8R1.1 NC[C@H]1COC(=O)N1 P14076 [1,0,0,1,0,0|2,0,0]=4 57 B8R1.1 O=C1CC[C@H](CBr)N1 W15281 [1,0,0,1,0,0|2,0,0]=4 58 B8R1.1 O=C1CC[C@H](CCl)C1 AT22684 [1,0,0,1,0,0|1,0,0]=3 59 B8R1.1 O=C1CC[C@H](CI)C1 AT22686 [1,0,0,1,0,0|1,0,0]=3 60 B8R1.1 O=C1C[C@H](CI)CN1 E72920 [1,0,0,1,0,0|2,0,0]=4 61 B8R1.3 C=C1CCC(O)CC1 AT15311 [1,0,0,1,0,0|2,0,0]=4 62 B8R1.3 C[C@H]1CC[C@H](C)CC1 F10496 [1,0,0,1,0,0|1,0,1]=4 63 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [1,0,0,1,0,0|1,0,0]=3 64 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [1,0,0,1,0,0|1,0,0]=3 65 B8R1.38 COC(=O)C1=CCC1 P16819 [1,0,0,1,0,0|0,0,2]=4 66 B8R1.40 COC(=O)C=C1CC1 AT21192 [1,0,0,1,0,0|0,0,2]=4 67 B8R1.40 NCC(=O)NC1CC1 D76973 [1,0,0,1,0,0|2,0,0]=4 68 B8R1.50 C[C@@H]1CNC(=O)[C@H]1N AT23635 [1,0,0,1,0,0|2,0,0]=4 69 B8R1.4 C[C@H]1CC(=O)CCO1 P11762 [1,0,0,1,0,0|2,0,0]=4 70 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90246 [1,0,0,1,0,0|2,0,0]=4 71 B8R1.37 O=C(OCCl)C1CC1 D85989 [1,0,0,1,0,0|1,0,0]=3 72 B10R1.120 CC1(C)CC(=O)CC[C@@H]1O Y10490 [0,1,0,1,0,0|2,0,0]=4 73 B10R1.10 CCC[C@H]1CCNC(=O)C1 AC9817 [0,1,0,1,0,0|1,0,0]=3 74 B10R1.11 CCOC(=O)[C@@H]1CCC=N1 AC7479 [0,1,0,1,0,0|0,0,1]=3 75 B10R1.11 CCOC(=O)[C@@H]1CCON1 33805 [0,1,0,1,0,0|1,0,0]=3 76 B10R1.92 CCOC1CC(CCN)C1 33785 [0,1,0,1,0,0|1,0,1]=4 77 B10R1.135 CCOC(=O)[C@H]1C[C@@H]1C=O AT10666 [0,1,0,1,0,0|0,0,1]=3 78 B10R1.135 CCOC(=O)[C@H]1C[C@@H]1CBr AT12587 [0,1,0,1,0,0|0,0,0]=2 79 B10R1.135 CCOC(=O)[C@H]1C[C@H]1C=O AT15567 [0,1,0,1,0,0|0,0,1]=3 80 B10R1.135 CCOC(=O)[C@H]1C[C@H]1CBr F50049 [0,1,0,1,0,0|0,0,0]=2 81 B10R1.4 NCCN1CCNCC1=O AT12837 [0,1,0,1,0,0|2,0,0]=4 82 B10R1.17 NCCO[C@@H]1CCCCO1 D86038 [0,1,0,1,0,0|0,0,2]=4 83 B10R1.181 CCOC(=O)CC1(C)CC1 D88153 [0,1,0,1,0,0|0,0,0]=2 84 B10R1.140 CCNC(=O)N1CC(O)C1 AT23069 [0,1,0,1,0,0|2,0,0]=4 85 B10R1.140 CCOC(=O)N1CC(N)C1 AT23060 [0,1,0,1,0,0|1,0,0]=3 86 B10R1.140 CCOC(=O)[C@H]1C[C@@H](N)C1 F52406 [0,1,0,1,0,0|0,0,0]=2 87 B10R1.212 CCOC(=O)C(C)=C1CC1 78565 [0,1,0,1,0,0|0,0,2]=4 88 B10R1.401 CCOC(=O)C1(O)CCC1 AT24823 [0,1,0,1,0,0|0,0,0]=2 89 B10R1.1 CCON1CCC(N)CC1 92111 [0,1,0,1,0,0|2,0,0]=4 90 B10R1.113 CC(=O)[C@H]1CCCC(=O)C1 F53683 [0,1,0,1,0,0|1,0,1]=4 91 B10R1.113 CC(=O)[C@H]1CCNC(=O)C1 AC9648 [0,1,0,1,0,0|1,0,1]=4 92 B10R1.113 O=C1CCC[C@H](C(F)F)C1 C77401 [0,1,0,1,0,0|2,0,0]=4 93 B10R1.302 O=C1CCCC(F)(F)CC1 AC9081 [0,1,0,1,0,0|2,0,0]=4 94 B10R2.31 O=C1CNC2CCC2N1 AT24536 [0,0,0,2,0,0|2,0,0]=4 95 B10R2.62 O=C1CC2CCC1CN2 P19482 [0,0,0,2,0,0|2,0,0]=4 96 B10R2.62 O=C1CC2CCN1CC2 F52211 [0,0,0,2,0,0|1,0,0]=3 97 B10R2.71 O=C1CC2CCN(C1)C2 AT25954 [0,0,0,2,0,0|2,0,0]=4 98 B10R2.534 O=C1CCOC2(CC2)C1 AT24691 [0,0,0,2,0,0|2,0,0]=4 99 B10R2.2 O=C1CC2CCCC2C1 AT20192 [0,0,0,2,0,0|1,0,0]=3 100 B10R2.2 O=C1C[C@@H]2CCCN2C1 D74394 [0,0,0,2,0,0|2,0,0]=4 101 B10R2.2 O=C1C[C@@H]2CCC[C@@H]2C1 AT20194 [0,0,0,2,0,0|1,0,0]=3 102 B10R2.2 O=C1C[C@H]2CCO[C@H]2O1 D74252 [0,0,0,2,0,0|1,0,0]=3 103 B10R2.2 O=C1C[C@H]2CSC[C@@H]2C1 D96566 [0,0,0,2,0,0|2,0,0]=4 104 B10R2.32 O=C1CC[C@@H]2CCC[C@H]12 E73246 [0,0,0,2,0,0|1,0,0]=3 105 B10R2.32 O=C1NCC2CCCC12 AT20359 [0,0,0,2,0,0|1,0,0]=3 106 B10R2.32 O=C1NC[C@@H]2CCN[C@H]12 P15658 [0,0,0,2,0,0|2,0,0]=4 107 B10R2.32 O=C1NC[C@@H]2COC[C@H]12 D79547 [0,0,0,2,0,0|2,0,0]=4 108 B10R2.320 O=C1CC2OCCCC12 33449 [0,0,0,2,0,0|2,0,0]=4 109 B10R2.320 O=C1C[C@@H]2CCCC[C@H]12 E73250 [0,0,0,2,0,0|1,0,0]=3 110 B10R2.15 O=C1CCOCC12CC2 P13025 [0,0,0,2,0,0|2,0,0]=4 111 B10R2.15 O=C1CNCCC12CC2 P13520 [0,0,0,2,0,0|2,0,0]=4 112 B10R2.15 O=C1NCCCC12CC2 AT22592 [0,0,0,2,0,0|2,0,0]=4 113 B10R2.41 O=C1C2CCC1CNC2 38655 [0,0,0,2,0,0|2,0,0]=4 114 B10R2.41 O=C1C2CCCC1CC2 E73342 [0,0,0,2,0,0|1,0,0]=3 115 B10R2.41 O=C1[C@@H]2CC[C@H]1CSC2 E71101 [0,0,0,2,0,0|2,0,0]=4 116 B10R2.190 O=C1CCCC12CCC2 F52959 [0,0,0,2,0,0|1,0,0]=3 117 B10R2.190 O=C1NCCC12CNC2 P13117 [0,0,0,2,0,0|2,0,0]=4 118 B10R2.177 CC12CC(=O)CCC1C2 P13990 [0,0,0,2,0,0|1,0,0]=3