0 B7R1.3 CC1CCOCO1 T21291 [0,0,0,0,0,0|3,0,1]=4 1 B7R1.3 NN1CCCCC1 T0533 [0,0,0,0,0,0|2,0,0]=2 2 B7R1.3 O=C1CCCCO1 T4821 [0,0,0,0,0,0|1,0,0]=1 3 B7R1.3 O=C1NCCC=C1 TN3081 [0,0,0,0,0,0|1,0,2]=3 4 B7R1.3 O=C1OCCCO1 T21150 [0,0,0,0,0,0|2,0,0]=2 5 B6R1.1 C1CSCSC1 T19081 [1,0,0,0,0,0|2,0,0]=3 6 B8R1.2 O=NN1CCOCC1 T40684 [0,1,0,0,0,0|2,0,0]=3 7 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,1,0,0,0,0|1,0,2]=4 8 B8R1.4 CC1CCCC(C)N1 T1007 [0,1,0,0,0,0|2,0,1]=4 9 B8R1.4 CC1CCN=C(N)C1 T21700 [0,1,0,0,0,0|2,0,0]=3 10 B8R1.4 C[C@@H]1CCN=C(N)S1 T22569 [0,1,0,0,0,0|3,0,0]=4 11 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,1,0,0,0,0|2,0,1]=4 12 B8R1.5 CC1CCCCC1=O T36789 [0,1,0,0,0,0|0,0,0]=1 13 B8R1.5 NC1CCCNC1=O T13495 [0,1,0,0,0,0|1,0,0]=2 14 B8R1.5 N[C@@H]1CCCC[C@H]1N T0164 [0,1,0,0,0,0|1,0,1]=3 15 B8R1.5 O[C@@H]1CCCC[C@H]1O T4763 [0,1,0,0,0,0|0,0,2]=3 16 B8R1.5 O[C@H]1CCCC[C@H]1O TN6922 [0,1,0,0,0,0|0,0,2]=3 17 B8R1.72 C[N+]1([O-])CCOCC1 T0636 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.1 COC(=O)CCN T8097 [0,0,1,0,0,0|2,0,0]=3 19 B6R0.4 CCOCC(O)=O T37501 [0,0,1,0,0,0|2,0,0]=3 20 B6R0.4 COCCC(O)=O T20899 [0,0,1,0,0,0|2,0,0]=3 21 B6R0.4 CSCCC(O)=O T5285 [0,0,1,0,0,0|2,0,0]=3 22 B6R0.4 NCCCC(O)=O T0508 [0,0,1,0,0,0|2,0,0]=3 23 B6R0.4 OC(=O)CCC#C T0580 [0,0,1,0,0,0|1,0,2]=4 24 B6R0.4 OC(=O)CCC=C T8032 [0,0,1,0,0,0|1,0,2]=4 25 B6R0.4 [O-]C(=O)CCC#C T13893 [0,0,1,0,0,0|1,0,2]=4 26 B6R0.6 CCC/C=C/C=O T8099 [0,0,1,0,0,0|0,0,2]=3 27 B6R0.6 CCCCCCO TN6891 [0,0,1,0,0,0|0,0,2]=3 28 B6R0.6 CCCCN=C=S TN6757 [0,0,1,0,0,0|1,1,1]=4 29 B6R0.6 ClCCCCC#N T20456 [0,0,1,0,0,0|2,0,1]=4 30 B6R0.6 NCCCCCN T4895 [0,0,1,0,0,0|2,0,1]=4 31 B6R1.2 CC1=NCCN1 T21052 [0,0,0,0,1,0|3,0,0]=4 32 B6R1.2 CN1CCCC1 T8029 [0,0,0,0,1,0|2,0,0]=3 33 B6R1.2 N=C1CCCS1 T19958 [0,0,0,0,1,0|2,0,0]=3 34 B6R1.2 O=C1CCSC1 T37630 [0,0,0,0,1,0|1,0,0]=2 35 B6R1.2 O=C1NCCN1 T0630 [0,0,0,0,1,0|2,0,0]=3 36 B6R1.2 S=C1NCCN1 T20110 [0,0,0,0,1,0|2,1,0]=4 37 B8R1.22 O=C1CCCCCN1 T20386 [0,0,0,0,0,1|0,0,0]=1 38 B8R1.22 O=C1NCCCCC1 T20195 [0,0,0,0,0,1|0,0,0]=1 39 B8R1.22 O=C1NCCCCC1 T32363 [0,0,0,0,0,1|0,0,0]=1 40 B5R0.1 CCCC([O-])=O T1393 [1,0,1,0,0,0|1,0,0]=3 41 B5R0.1 CCOC(N)=O T0051 [1,0,1,0,0,0|2,0,0]=4 42 B5R0.1 CNCC(O)=O T6975 [1,0,1,0,0,0|2,0,0]=4 43 B5R0.1 NCCC(O)=O T0627 [1,0,1,0,0,0|2,0,0]=4 44 B5R0.2 CCCSSC T39668 [1,0,1,0,0,0|2,0,0]=4 45 B5R0.2 NCCCCN T22213 [1,0,1,0,0,0|2,0,0]=4 46 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,1,0,0,0|1,0,1]=4 47 B7R0.3 COC(=O)CCCN T22364 [0,1,1,0,0,0|1,0,0]=3 48 B7R0.5 CCCC(=O)C(O)=O T13484 [0,1,1,0,0,0|1,0,1]=4 49 B7R0.5 CCOC(=O)C(C)=O T8030 [0,1,1,0,0,0|1,0,1]=4 50 B7R0.10 CCC(O)C(=O)CC T20376 [0,1,1,0,0,0|0,0,0]=2 51 B7R0.10 [C@@H](C(=O)OC)(CS)N T1547 [0,1,1,0,0,0|2,0,0]=4 52 B7R0.4 NCCCCC(O)=O T5089 [0,1,1,0,0,0|1,0,0]=3 53 B7R0.4 OC(=O)COCCBr T14786 [0,1,1,0,0,0|2,0,0]=4 54 B7R0.6 CC(=O)CCC(O)=O T5551 [0,1,1,0,0,0|1,0,1]=4 55 B7R0.6 CC(C)CCC(O)=O T19138 [0,1,1,0,0,0|1,0,0]=3 56 B7R0.8 CP(O)(=O)CCCN T23368 [0,1,1,0,0,0|2,0,0]=4 57 B7R0.1 CCCCCCCO TN6893 [0,1,1,0,0,0|0,0,2]=4 58 B7R1.2 O=C1CCC(=O)O1 T18723 [0,1,0,0,1,0|1,0,1]=4 59 B7R1.2 OC1CCC(=O)N1 TN3117 [0,1,0,0,1,0|1,0,0]=3 60 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,0,1,0|1,0,1]=4 61 B7R1.4 CC1OCCC1=O T8050 [0,1,0,0,1,0|1,0,0]=3 62 B7R1.4 CN1CCCC1=O T5851 [0,1,0,0,1,0|1,0,0]=3 63 B7R1.4 NC1CCSC1=O T5968 [0,1,0,0,1,0|1,0,0]=3 64 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,0,1,0|2,0,0]=4 65 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,0,1,0|1,0,0]=3 66 B7R1.4 [C@H]1(N)CONC1=O T0710 [0,1,0,0,1,0|2,0,0]=4 67 B7R1.14 O=[S]1(=O)CCCN1 T8615 [0,1,0,0,1,0|2,0,0]=4 68 B9R1.6 OC(=O)C1=CCCNC1 T7557 [0,2,0,0,0,0|1,0,1]=4 69 B9R1.6 OC(=O)C1=CCCNC1 TN1717 [0,2,0,0,0,0|1,0,1]=4 70 B9R1.6 OC(=O)C1=CCNCC1 T11684 [0,2,0,0,0,0|1,0,1]=4 71 B9R1.6 OC(=O)C1CCCCC1 T5563 [0,2,0,0,0,0|0,0,1]=3 72 B9R1.6 OC(=O)C1CCCCN1 T4819 [0,2,0,0,0,0|1,0,1]=4 73 B9R1.6 OC(=O)C1CCNCC1 T22348 [0,2,0,0,0,0|1,0,1]=4 74 B9R1.6 OC(=O)[C@@H]1CCCCN1 T4762 [0,2,0,0,0,0|1,0,1]=4 75 B9R1.6 OC(=O)[C@H]1CCCCN1 T13634 [0,2,0,0,0,0|1,0,1]=4 76 B9R1.6 OC(=O)[C@H]1CCCNC1 T20114 [0,2,0,0,0,0|1,0,1]=4 77 B9R1.6 OC([C@@H]1CCCNC1)=O T22482 [0,2,0,0,0,0|1,0,1]=4 78 B9R1.6 [O-][N+](=O)C1CCCCC1 T20405 [0,2,0,0,0,0|0,0,1]=3 79 B9R1.8 OCCN1CCCCC1 T33732 [0,2,0,0,0,0|1,0,1]=4 80 B9R1.3 OC1CCNC(=O)C1Cl TMA0098 [0,2,0,0,0,0|1,0,0]=3 81 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,2,0,0,0,0|1,0,0]=3 82 B7R1.18 OC(=O)C1CCN1 T8100 [0,0,1,1,0,0|2,0,0]=4 83 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,0,1,1,0,0|2,0,0]=4 84 B9R2.39 O=C1CC2CCC1C2 TN4667 [0,1,0,1,0,0|0,0,0]=2 85 B5R1.1 C1CC=CO1 T0654 [1,0,0,0,1,0|1,0,1]=4 86 B9R1.50 OC1CCC/C=C/CC1 T18751 [0,0,0,0,0,2|0,0,2]=4 87 B9R1.50 O[C@@H]1CCC/C=C/CC1 T18648 [0,0,0,0,0,2|0,0,2]=4