0 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,0,0,0,0,0|1,0,3]=4 1 B8R1.4 CC1CCCC(C)N1 T1007 [0,0,0,0,0,0|2,0,2]=4 2 B8R1.4 CC1CCN=C(N)C1 T21700 [0,0,0,0,0,0|2,0,2]=4 3 B8R1.4 C[C@@H]1CCN=C(N)S1 T22569 [0,0,0,0,0,0|3,0,1]=4 4 B8R1.4 Cc1cccc(O)c1 T33229 [0,0,0,0,0,0|0,0,4]=4 5 B8R1.4 Cc1cccc([O-])c1 T33983 [0,0,0,0,0,0|0,0,4]=4 6 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,0,0,0,0,0|3,0,0]=3 7 B7R1.3 Cc1ccccn1 T21323 [1,0,0,0,0,0|1,0,2]=4 8 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,0,0,0|1,0,1]=3 9 B7R1.3 O=C1NCCC=C1 TN3081 [1,0,0,0,0,0|1,0,0]=2 10 B7R1.3 O=C1OCCCO1 T21150 [1,0,0,0,0,0|2,0,1]=4 11 B7R1.3 O=c1cccc[nH]1 T4805 [1,0,0,0,0,0|1,0,2]=4 12 B9R1.2 Cc1cccc(c1)[I]=O T32169 [0,1,0,0,0,0|0,0,3]=4 13 B9R1.3 Cc1occc(=O)c1O T5545 [0,1,0,0,0,0|1,0,2]=4 14 B9R1.3 Cc1occc(=O)c1[O-] T27398 [0,1,0,0,0,0|1,0,2]=4 15 B9R1.34 Cc1cc(=O)[nH]c(=S)[nH]1 T0304 [0,1,0,0,0,0|2,0,1]=4 16 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,1,0,0,0,0|1,0,2]=4 17 B9R1.69 CC1CNC(=O)NC1=O T0532 [0,1,0,0,0,0|3,0,0]=4 18 B7R0.2 CCC(C)CC(O)=O T19122 [0,0,1,0,0,0|1,0,2]=4 19 B7R0.2 COC(=O)CC(C)=O T4851 [0,0,1,0,0,0|2,0,1]=4 20 B7R0.4 NCCCCC(O)=O T5089 [0,0,1,0,0,0|2,0,1]=4 21 B9R2.25 NC1=NC(=O)N2CC12 T15566 [0,0,0,1,0,0|3,0,0]=4 22 B9R2.39 O=C1CC2CCC1C2 TN4667 [0,0,0,1,0,0|0,0,2]=3 23 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,0,1,0|1,0,1]=3 24 B7R1.2 Cc1cc(N)no1 T0644 [0,0,0,0,1,0|3,0,0]=4 25 B7R1.2 O=C1CCC(=O)O1 T18723 [0,0,0,0,1,0|2,0,0]=3 26 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,0,1,0|2,0,1]=4 27 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,0,1,0|1,0,1]=3 28 B7R1.4 CC1OCCC1=O T8050 [0,0,0,0,1,0|1,0,1]=3 29 B7R1.4 CN1CCCC1=O T5851 [0,0,0,0,1,0|1,0,0]=2 30 B7R1.4 NC1CCSC1=O T5968 [0,0,0,0,1,0|2,0,1]=4 31 B7R1.4 N[C@H]1CCSC1=O T19393 [0,0,0,0,1,0|2,0,1]=4 32 B6R0.1 COC(=O)CCN T8097 [1,0,1,0,0,0|2,0,0]=4 33 B6R0.2 CC(C)=CC(O)=O T5305 [1,0,1,0,0,0|1,0,0]=3 34 B6R0.4 CC(C)CCC=O T20931 [1,0,1,0,0,0|0,0,2]=4 35 B6R0.4 CCOCC(O)=O T37501 [1,0,1,0,0,0|2,0,0]=4 36 B6R0.4 COCCC(O)=O T20899 [1,0,1,0,0,0|2,0,0]=4 37 B6R0.4 CSCCC(O)=O T5285 [1,0,1,0,0,0|2,0,0]=4 38 B6R0.4 NC/C=C/C(O)=O T23414 [1,0,1,0,0,0|2,0,0]=4 39 B6R0.4 NCCCC(O)=O T0508 [1,0,1,0,0,0|2,0,0]=4 40 B6R0.4 OC(=O)CCC=C T8032 [1,0,1,0,0,0|1,0,1]=4 41 B6R0.4 OC/C=C/C(O)=O T23473 [1,0,1,0,0,0|2,0,0]=4 42 B6R0.6 CC/C=C\CCO T22295 [1,0,1,0,0,0|1,0,1]=4 43 B6R0.6 CCC/C=C/C=O T8099 [1,0,1,0,0,0|0,0,0]=2 44 B6R0.6 CCC/C=C/CO TN5162 [1,0,1,0,0,0|0,0,2]=4 45 B8R0.2 CCC(C)C(=O)C(O)=O T8264 [0,1,1,0,0,0|1,0,1]=4 46 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,1,1,0,0,0|1,0,1]=4 47 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,1,1,0,0,0|0,0,2]=4 48 B8R0.7 CCCCCCC(C)=O TN6693 [0,1,1,0,0,0|0,0,2]=4 49 B8R0.7 NCCCCCC(O)=O T0881 [0,1,1,0,0,0|1,0,1]=4 50 B8R0.8 CCCCC(C)C(O)=O T8080 [0,1,1,0,0,0|1,0,1]=4 51 B8R0.8 CCCCC(O)C(O)=O T5224 [0,1,1,0,0,0|1,0,1]=4 52 B8R0.8 CCCC[C@H](N)C(O)=O T4765 [0,1,1,0,0,0|1,0,1]=4 53 B8R0.8 COCCC(N)C(O)=O T33328 [0,1,1,0,0,0|2,0,0]=4 54 B8R0.8 CSCCC(N)C(O)=O TJO2742 [0,1,1,0,0,0|2,0,0]=4 55 B8R0.8 CSCCC(O)C(O)=O T20705 [0,1,1,0,0,0|2,0,0]=4 56 B8R0.8 CSCCC(O)C([O-])=O T5082 [0,1,1,0,0,0|2,0,0]=4 57 B8R0.8 CSCC[C@H](N)C(O)=O T32390 [0,1,1,0,0,0|2,0,0]=4 58 B8R0.8 CSCC[C@H](N)C(O)=O T4844 [0,1,1,0,0,0|2,0,0]=4 59 B8R0.8 C[75Se]CC[C@H](N)C(O)=O T34608 [0,1,1,0,0,0|2,0,0]=4 60 B8R0.8 C[Se]CCC(N)C(O)=O T1658 [0,1,1,0,0,0|2,0,0]=4 61 B8R0.8 C[Se]CC[C@H](N)C(O)=O T5372 [0,1,1,0,0,0|2,0,0]=4 62 B8R0.9 NC(CCC(O)=O)C=C T0128 [0,1,1,0,0,0|1,0,1]=4 63 B8R0.9 NC(CCC(O)=O)C=C T0128L [0,1,1,0,0,0|1,0,1]=4 64 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [0,1,1,0,0,0|0,0,2]=4 65 B8R0.28 CC(=O)NCCC(O)=O T1373 [0,1,1,0,0,0|2,0,0]=4 66 B8R0.28 OC(=O)CCCC(O)=O T4794 [0,1,1,0,0,0|2,0,0]=4 67 B8R1.5 CC1CCCCC1=O T36789 [1,1,0,0,0,0|0,0,2]=4 68 B8R1.5 NC1CCCNC1=O T13495 [1,1,0,0,0,0|1,0,1]=4 69 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,0,1,0|1,0,1]=4 70 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,0,1,0|1,0,1]=4 71 B8R1.1 NCc1cc(=O)[nH]o1 T20657 [0,1,0,0,1,0|2,0,0]=4 72 B8R1.1 NCc1cc(=O)[nH]s1 T28965 [0,1,0,0,1,0|2,0,0]=4 73 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,0,1,0|0,0,2]=4 74 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,1,0,0,1,0|1,0,1]=4 75 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,0,1,0|1,0,0]=3 76 B8R1.11 C=CN1CCCC1=O T13823 [0,1,0,0,1,0|1,0,1]=4 77 B10R1.329 CC1=CC(=O)CC(C)(C)C1 T5671 [0,2,0,0,0,0|0,0,0]=2 78 B8R1.22 O=C1CCCCCN1 T20386 [0,0,1,1,0,0|1,0,1]=4 79 B8R1.22 O=C1NCCCCC1 T20195 [0,0,1,1,0,0|1,0,1]=4 80 B8R1.22 O=C1NCCCCC1 T32363 [0,0,1,1,0,0|1,0,1]=4 81 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,0,1,0,1,0|1,0,1]=4 82 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,0,1,0,1,0|1,0,1]=4 83 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,0,1,0,1,0|2,0,0]=4 84 B6R0.3 CCC(=O)C(O)=O T5060 [0,0,1,0,1,0|2,0,0]=4 85 B6R1.2 CC1=NCCN1 T21052 [1,0,0,0,1,0|2,0,0]=4 86 B6R1.2 CN1CCCC1 T8029 [1,0,0,0,1,0|1,0,1]=4 87 B6R1.2 N=C1CCCS1 T19958 [1,0,0,0,1,0|2,0,0]=4 88 B6R1.2 O=C1CCSC1 T37630 [1,0,0,0,1,0|1,0,1]=4 89 B6R1.2 O=C1NCCN1 T0630 [1,0,0,0,1,0|2,0,0]=4