0 B6R0.2 CC(=O)NC(=N)N AB02893 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(C)O[N+](=O)[O-] AB00827 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 CC(=O)\C=N\O AB00206 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.2 C\C(=C/C(=O)OC)\N AB00926 [0,1,0,0,0,0|2,0,0]=3 4 B7R0.2 C\C(=C\C(=O)C)\OC AB70394 [0,1,0,0,0,0|1,0,1]=3 5 B7R0.9 CC(C)(C)OC(=O)N PB11584 [0,1,0,0,0,0|2,0,1]=4 6 B7R1.2 C1C(=CC(=O)N1)Br CB11702 [0,0,0,1,0,0|3,0,0]=4 7 B7R1.2 C1C(=O)N=C(N1)N AB60588 [0,0,0,1,0,0|3,0,0]=4 8 B7R1.2 CC1=NC(=O)N=C1 AB05017 [0,0,0,1,0,0|3,0,0]=4 9 B7R1.2 CN1CCC(=O)C1 PB26542 [0,0,0,1,0,0|3,0,0]=4 10 B7R1.2 Cc1[nH]nc(n1)C PB23188 [0,0,0,1,0,0|3,0,0]=4 11 B7R1.2 Cc1cc(sc1)C CB10250 [0,0,0,1,0,0|2,1,0]=4 12 B7R1.2 Cc1ccc(o1)Br AB64979 [0,0,0,1,0,0|2,0,1]=4 13 B7R1.2 Cc1cnc(o1)Br AB71573 [0,0,0,1,0,0|3,0,0]=4 14 B7R1.2 Cc1cnc(o1)C AB72158 [0,0,0,1,0,0|2,0,0]=3 15 B7R1.2 Cc1cnc(o1)Cl AB53091 [0,0,0,1,0,0|3,0,0]=4 16 B7R1.2 Cc1cnc(o1)N AB52683 [0,0,0,1,0,0|3,0,0]=4 17 B7R1.2 Cc1cnc(o1)O AB53086 [0,0,0,1,0,0|2,0,1]=4 18 B7R1.2 Cc1nc(on1)C AB44073 [0,0,0,1,0,0|2,0,1]=4 19 B7R1.2 Cc1ncc(o1)N MB11377 [0,0,0,1,0,0|2,0,1]=4 20 B7R1.2 Cc1nnc(o1)N PB23353 [0,0,0,1,0,0|3,0,0]=4 21 B5R0.5 CC(C(=O)N)N AB43014 [0,0,0,0,1,0|2,0,1]=4 22 B5R0.5 C[C@@H](C(=O)O)Br AB03774 [0,0,0,0,1,0|2,0,1]=4 23 B5R0.5 C[C@@H](C(=O)O)N AB02601 [0,0,0,0,1,0|2,0,1]=4 24 B7R0.6 C(=C/C(=O)[O-])/C(=O)[O-] MB00769 [0,0,0,0,0,1|3,0,0]=4 25 B7R0.6 CC(=O)CNC(=O)C AB02398 [0,0,0,0,0,1|1,0,0]=2 26 B7R0.6 CC(=O)NCC(=O)O AB00351 [0,0,0,0,0,1|2,0,0]=3 27 B7R0.6 CC(=O)\C=C\N(C)C AB03818 [0,0,0,0,0,1|3,0,0]=4 28 B4R0.1 CC(=O)C=O AB00820 [2,0,0,0,0,0|0,0,0]=2 29 B4R0.1 CC(=O)NN AB00888 [2,0,0,0,0,0|2,0,0]=4 30 B4R0.1 CC(=O)NO AB01014 [2,0,0,0,0,0|1,0,1]=4 31 B4R0.1 C\C=C(/C)\Br AB00105 [2,0,0,0,0,0|1,0,0]=3 32 B6R0.1 CCOC(=N)CCl AB60917 [1,1,0,0,0,0|1,0,1]=4 33 B6R0.1 CCOC(=N)CO AB60920 [1,1,0,0,0,0|1,0,1]=4 34 B6R0.1 CCOC(=O)C#N PB24520 [1,1,0,0,0,0|0,0,2]=4 35 B6R0.1 COC(=O)\C=C\N AB31601 [1,1,0,0,0,0|2,0,0]=4 36 B6R0.4 CC(=O)\C=C\OC AB00959 [1,1,0,0,0,0|1,0,0]=3 37 B8R0.9 CC(=O)NNC(=O)CCl AB16929 [0,1,0,0,0,1|1,0,0]=3 38 B8R0.9 CC(=O)OCC(=O)C=C AB16085 [0,1,0,0,0,1|0,0,1]=3 39 B8R0.23 CC(CC(=O)C)C(=O)O PB27433 [0,1,0,0,0,1|2,0,0]=4 40 B8R0.5 CCOC(=O)CC(=O)O AB01280 [0,2,0,0,0,0|2,0,0]=4 41 B8R0.5 CCOC(=O)CC(=O)[O-] AB01563 [0,2,0,0,0,0|2,0,0]=4 42 B8R0.34 CC(=O)OC(C)(C)CO AB53345 [0,2,0,0,0,0|0,0,2]=4 43 B6R1.2 C1CNCC1=O PB21807 [1,0,0,1,0,0|2,0,0]=4 44 B6R1.2 C1COCC1=O PB17440 [1,0,0,1,0,0|2,0,0]=4 45 B6R1.2 C1CONC1=O MB10654 [1,0,0,1,0,0|2,0,0]=4 46 B6R1.2 CC1=CCCO1 AB00300 [1,0,0,1,0,0|1,0,1]=4 47 B8R1.23 C1C(CC1=O)C(=O)O PB20916 [0,0,0,1,0,1|2,0,0]=4 48 B8R1.23 C1[C@@H](NC1=O)C(=O)O PB27000 [0,0,0,1,0,1|2,0,0]=4 49 B8R1.23 C1[C@H](NC1=O)C(=O)O PB21715 [0,0,0,1,0,1|2,0,0]=4 50 B8R1.1 Cc1cnc(o1)CO AB63479 [0,1,0,1,0,0|2,0,0]=4 51 B8R1.1 Cc1cnc(o1)NC AB65971 [0,1,0,1,0,0|2,0,0]=4 52 B8R1.1 Cc1ncc(o1)C=O AB27658 [0,1,0,1,0,0|1,0,1]=4 53 B8R1.1 Cc1ncc(o1)CCl AB70153 [0,1,0,1,0,0|2,0,0]=4 54 B8R1.1 Cc1ncc(o1)CN AB64071 [0,1,0,1,0,0|2,0,0]=4 55 B8R1.1 Cc1nnc(o1)C=O AB57523 [0,1,0,1,0,0|2,0,0]=4 56 B8R1.1 Cc1nnc(o1)CCl AB25410 [0,1,0,1,0,0|2,0,0]=4 57 B8R1.1 Cc1nnc(o1)CN AB28132 [0,1,0,1,0,0|2,0,0]=4 58 B8R1.1 Cc1nnc(o1)CN AB28474 [0,1,0,1,0,0|2,0,0]=4 59 B8R1.4 C1C(=O)COCC1=O PB14653 [0,1,0,1,0,0|1,0,0]=3 60 B8R1.4 C1C(=O)CSCC1=O PB15832 [0,1,0,1,0,0|1,0,0]=3 61 B8R1.4 C1CC(=CC(=O)C1)I MB07038 [0,1,0,1,0,0|2,0,0]=4 62 B8R1.4 C1CNC(=O)CC1=O PB20308 [0,1,0,1,0,0|1,0,0]=3 63 B8R1.4 C1CNC(=O)OC1=O AB27597 [0,1,0,1,0,0|0,0,0]=2 64 B8R1.18 CC1C(=O)NC(=O)O1 AB26261 [0,1,0,1,0,0|1,0,1]=4 65 B8R1.50 C1CC(=O)N(C1=O)O AB00437 [0,1,0,1,0,0|1,0,0]=3 66 B8R1.50 CN1C(=O)CNC1=O AB65979 [0,1,0,1,0,0|2,0,0]=4 67 B8R0.28 CC(=NOCC(=O)O)C AB13789 [0,0,0,0,0,2|2,0,0]=4 68 B8R0.28 CC(=O)O[Pd]OC(=O)C AB01097 [0,0,0,0,0,2|0,0,0]=2