0 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.18 CC1OC(C)=CC1=O T22309 [0,0,0,0,0,0|0,0,0]=0 2 B8R1.18 CN1CC(=O)NC1=O T5236 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.18 O=C1NC(CN1C)=O T28222 [0,0,0,0,0,0|4,0,0]=4 4 B7R1.2 C=C1OC(=O)C=C1 TN2420 [1,0,0,0,0,0|1,0,2]=4 5 B7R1.2 CC1=CCC(=O)O1 T7995 [1,0,0,0,0,0|2,0,0]=3 6 B7R1.2 Cc1cc(N)no1 T0644 [1,0,0,0,0,0|2,0,0]=3 7 B7R1.2 Cn1ccc(N)n1 T3295 [1,0,0,0,0,0|3,0,0]=4 8 B7R1.2 O=C1CCC(=O)O1 T18723 [1,0,0,0,0,0|3,0,0]=4 9 B7R1.4 CC1OCCC1=O T8050 [1,0,0,0,0,0|0,0,2]=3 10 B7R1.4 Cn1sccc1=O T19774 [1,0,0,0,0,0|1,1,0]=3 11 B7R1.4 Cn1sccc1=O T28029 [1,0,0,0,0,0|1,1,0]=3 12 B9R1.22 Cc1cc(C)c(C=O)[nH]1 T21347 [0,1,0,0,0,0|2,0,1]=4 13 B9R1.37 CC1OC(=O)C(O)=C1C TN7031 [0,1,0,0,0,0|2,0,0]=3 14 B9R1.37 CC1OC(C)=C(O)C1=O T5547 [0,1,0,0,0,0|0,0,0]=1 15 B9R1.38 CC1(C)OC(=O)NC1=O T1234 [0,1,0,0,0,0|2,0,0]=3 16 B7R0.2 COC(=O)CC(C)=O T4851 [0,0,1,0,0,0|1,0,2]=4 17 B7R0.5 CC(CC=C)C(O)=O T8058 [0,0,1,0,0,0|2,0,1]=4 18 B7R0.5 CCCC(C)C(O)=O T5685 [0,0,1,0,0,0|2,0,1]=4 19 B9R2.39 O=C1CC2CCC1C2 TN4667 [0,0,0,1,0,0|1,0,2]=4 20 B7R1.15 [O-]c1cc(=O)c1=O T13777 [0,0,0,0,1,0|2,0,1]=4 21 B9R1.34 Cc1cc(=O)[nH]c(=S)[nH]1 T0304 [0,0,0,0,0,1|2,0,1]=4 22 B9R1.69 CC1CNC(=O)NC1=O T0532 [0,0,0,0,0,1|3,0,0]=4 23 B9R1.69 C[C@@H]1NC(=O)CNC1=O T13629 [0,0,0,0,0,1|2,0,1]=4 24 B9R1.69 Cc1ccc(N)c(C)c1 T21114 [0,0,0,0,0,1|2,0,1]=4 25 B9R1.69 Cc1cnc(O)c(C)n1 T31572 [0,0,0,0,0,1|1,0,2]=4 26 B6R0.2 CC(C)=CC(O)=O T5305 [1,0,1,0,0,0|2,0,0]=4 27 B6R0.4 CCOCC(O)=O T37501 [1,0,1,0,0,0|1,0,1]=4 28 B6R0.4 NC/C=C/C(O)=O T23414 [1,0,1,0,0,0|2,0,0]=4 29 B6R0.4 OC/C=C/C(O)=O T23473 [1,0,1,0,0,0|2,0,0]=4 30 B6R0.3 C/C=C(/C)C(O)=O T3328 [1,0,1,0,0,0|1,0,1]=4 31 B6R0.3 C/C=C(\C)C(O)=O T5542 [1,0,1,0,0,0|1,0,1]=4 32 B6R0.6 CCC/C=C/C=O T8099 [1,0,1,0,0,0|1,0,0]=3 33 B6R1.2 C[c-]1cccc1 T20558 [2,0,0,0,0,0|1,0,1]=4 34 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,1,1,0,0,0|0,0,2]=4 35 B8R0.5 CCOC(=O)CC(C)O T19314 [0,1,1,0,0,0|0,0,2]=4 36 B8R0.5 CCOC(=O)CC(O)=O T4773 [0,1,1,0,0,0|1,0,1]=4 37 B8R0.23 C[C@H](NC(C)=O)C(O)=O T4839 [0,1,1,0,0,0|2,0,0]=4 38 B8R1.1 Cc1ccc(C=O)o1 TCP2934 [1,1,0,0,0,0|0,0,2]=4 39 B8R1.1 NCc1cc(=O)[nH]o1 T20657 [1,1,0,0,0,0|1,0,0]=3 40 B8R1.1 NCc1cc(=O)[nH]s1 T28965 [1,1,0,0,0,0|1,1,0]=4 41 B10R1.22 CC1=CC(=O)C=C(C)C1=O T4406 [0,1,0,0,0,1|1,0,1]=4 42 B10R1.329 C1(OC(CC(O1)=O)=O)(C)C T21221 [0,1,0,0,0,1|1,0,1]=4 43 B10R1.329 CC1=CC(=O)CC(C)(C)C1 T5671 [0,1,0,0,0,1|1,0,0]=3 44 B10R1.329 CC1=CC(=O)[N-]S(=O)(=O)O1 T0940 [0,1,0,0,0,1|2,0,0]=4 45 B10R1.118 C[C@H]1OC(=O)[C@@H](C)OC1=O T7933 [0,1,0,0,0,1|1,0,1]=4 46 B10R1.176 OCc1cc(=O)c(O)co1 T5889 [0,1,0,0,0,1|1,0,1]=4 47 B10R1.59 CC(=O)c1cc(C)oc1C T20546 [0,2,0,0,0,0|0,0,1]=3 48 B10R1.256 COC1=C(C)OC(C)C1=O TN6839 [0,2,0,0,0,0|0,0,0]=2 49 B10R1.271 CN1C(=O)OC(C)(C)C1=O T0283 [0,2,0,0,0,0|2,0,0]=4 50 B10R2.178 O=C1C=C[C@H]2CO[C@@H]1O2 T19712 [0,0,0,1,0,1|1,0,1]=4 51 B8R0.9 COC(=O)/C=C/C(O)=O T12095 [0,0,1,0,0,1|2,0,0]=4