0 B7R0.9 CC(=O)CC(C)(C)O 2825998 [0,0,0,0,0,0|0,1,0]=1 1 B7R0.9 CC(C)(C)CC(=O)O 1499901 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.9 CC(C)(C)NC(N)=O 1778651 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.9 CN(C)CC(C)(C)O 1366559 [0,0,0,0,0,0|2,1,0]=3 4 B7R0.9 C[N+](C)(C)CC(=O)O 22430433 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.2 CC(=O)C=C(C)C 2825513 [1,0,0,0,0,0|0,0,2]=3 6 B6R0.2 CC(=O)CC(C)=O 2825554 [1,0,0,0,0,0|0,1,1]=3 7 B6R0.2 CC(=O)CC(C)C 1366516 [1,0,0,0,0,0|0,0,0]=1 8 B6R0.2 CC(=O)CC(N)=O 2825579 [1,0,0,0,0,0|1,1,1]=4 9 B6R0.2 CC(C)=CC(=O)O 7017655456 [1,0,0,0,0,0|1,0,2]=4 10 B6R0.2 CC(C)=CC(N)=O 1375172 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.2 CC(C)CC(=O)Cl 1051698 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.2 CC(C)CC(=O)O 2825611 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.2 CC(C)NC(C)C 14659252 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.2 CC(C)NC(C)C 7018704991 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.2 CC(Cl)OC(=O)Cl 2827888 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.2 CN(C)CC(=O)O 15386257 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.5 CC(C)(C)CCBr 2823818 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.5 CC(C)(C)CCCl 2826144 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.5 CC(C)(C)CCO 2204684 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.5 CC(C)(N)CON 5246700 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.5 CNCC(C)(C)C 1778570 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.5 O=CCC(F)(F)F 22430695 [1,0,0,0,0,0|3,0,0]=4 23 B8R0.24 CC(C)(C)NC(=O)CCl 7020410098 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.24 CC(C)(C)OC(=O)C#N 15385519 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.24 CC(C)(C)OC(=O)CBr 2853600 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.24 CC(C)(C)OC(=O)CN 22430387 [0,1,0,0,0,0|2,0,0]=3 27 B8R0.24 CC(C)(C)OC(=O)NN 2826875 [0,1,0,0,0,0|3,0,0]=4 28 B8R0.33 CC(C)(C)CC(C)(C)N 12208586 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.34 CC(C)(C#N)C[N+](=O)[O-] 11180535 [0,1,0,0,0,0|3,0,0]=4 30 B8R1.51 CC1(C)CCC(=O)C1 5728759 [0,0,0,1,0,0|1,0,0]=2 31 B8R1.51 CC1(C)CCC(N)C1 5728761 [0,0,0,1,0,0|2,0,1]=4 32 B6R0.7 CC(=O)C(C)(C)C 2825568 [0,0,0,0,1,0|1,0,0]=2 33 B6R0.7 CC(C)(Br)C(=O)Br 3585911 [0,0,0,0,1,0|2,0,0]=3 34 B6R0.7 CC(C)(Br)C(=O)Cl 3585814 [0,0,0,0,1,0|2,0,0]=3 35 B6R0.7 CC(C)(Br)C(N)=O 4787228 [0,0,0,0,1,0|2,0,0]=3 36 B6R0.7 CC(C)(C)C(=N)N 5252244 [0,0,0,0,1,0|3,0,0]=4 37 B6R0.7 CC(C)(C)C(=O)Cl 1051702 [0,0,0,0,1,0|2,0,0]=3 38 B6R0.7 CC(C)(C)C(=O)O 2825608 [0,0,0,0,1,0|2,0,0]=3 39 B6R0.7 CC(C)(N)C(=O)O 22430391 [0,0,0,0,1,0|2,0,0]=3 40 B6R0.7 CC(C)(O)C(=O)O 22430496 [0,0,0,0,1,0|1,1,0]=3 41 B6R0.7 CC(C)C(C)(C)N 1191426 [0,0,0,0,1,0|2,0,1]=4 42 B8R0.29 CN(C)CCC(C)(C)O 5981132 [0,0,0,0,0,1|2,1,0]=4 43 B5R0.1 CC(=O)CCN 1513437 [2,0,0,0,0,0|1,0,0]=3 44 B5R0.1 CC(C)CC=O 2825368 [2,0,0,0,0,0|0,0,0]=2 45 B5R0.1 CC(C)CCBr 2829190 [2,0,0,0,0,0|1,0,1]=4 46 B5R0.1 CC(C)CCCl 2825683 [2,0,0,0,0,0|1,0,1]=4 47 B5R0.1 CC(C)CCN 22430471 [2,0,0,0,0,0|1,0,1]=4 48 B5R0.1 CC(C)CCN 2825383 [2,0,0,0,0,0|1,0,1]=4 49 B5R0.1 CC(C)CCO 2825400 [2,0,0,0,0,0|0,0,2]=4 50 B5R0.1 CCCC(=O)Cl 1051694 [2,0,0,0,0,0|1,0,0]=3 51 B5R0.1 CCCC(=O)O 2825391 [2,0,0,0,0,0|1,0,0]=3 52 B5R0.1 CCCC(C)=O 1366507 [2,0,0,0,0,0|0,0,0]=2 53 B5R0.1 CCC[N+](=O)[O-] 2816671 [2,0,0,0,0,0|2,0,0]=4 54 B5R0.1 CCOC(=O)Cl 2825723 [2,0,0,0,0,0|2,0,0]=4 55 B5R0.1 CCOC(C)=N 6849557 [2,0,0,0,0,0|2,0,0]=4 56 B5R0.1 CCOC(N)=O 2825409 [2,0,0,0,0,0|2,0,0]=4 57 B5R0.1 CNCC(=O)O 1972908 [2,0,0,0,0,0|2,0,0]=4 58 B5R0.1 CNCC(C)O 1366510 [2,0,0,0,0,0|1,1,0]=4 59 B5R0.1 COCC(=O)Cl 1375180 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 COCC(=O)O 2825420 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.1 COCC(C)O 2816677 [2,0,0,0,0,0|1,1,0]=4 62 B5R0.1 COCC(N)=O 1375171 [2,0,0,0,0,0|2,0,0]=4 63 B5R0.1 NC(=O)CCBr 4787247 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.1 NCCC(=O)O 2825410 [2,0,0,0,0,0|2,0,0]=4 65 B5R0.1 O=C(O)CCBr 2829509 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 O=C(O)CCCl 2825726 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 O=C(O)CCO 2255842 [2,0,0,0,0,0|1,1,0]=4 68 B5R0.1 O=C(O)CCS 2825675 [2,0,0,0,0,0|1,0,0]=3 69 B5R0.4 CC(C)(N)CO 2825414 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.4 CC(C)(O)CN 7020694197 [2,0,0,0,0,0|1,1,0]=4 71 B7R0.2 CC(=O)NC(C)CO 1272770 [1,1,0,0,0,0|1,0,0]=3 72 B7R0.2 CC(C)NC(=O)CCl 7020410060 [1,1,0,0,0,0|1,0,0]=3 73 B7R0.2 CCC(N)CC(=O)O 6300639 [1,1,0,0,0,0|2,0,0]=4 74 B7R0.2 COC(=O)CC(C)=O 2825978 [1,1,0,0,0,0|0,1,1]=4 75 B7R0.16 C=C(C(=O)O)C(C)C 3354367 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.16 CC(=O)C(Cl)C(C)=O 2827033 [1,1,0,0,0,0|0,1,1]=4 77 B7R0.16 CC(C)C(Br)C(=O)Cl 2204585 [1,1,0,0,0,0|1,0,0]=3 78 B7R0.16 CC(C)C(N)C(=O)O 2826029 [1,1,0,0,0,0|1,0,0]=3 79 B7R0.16 CC(C)[C@H](N)C(=O)O 4434592 [1,1,0,0,0,0|1,0,0]=3 80 B7R0.16 CC(O)C(N)C(=O)O 2826109 [1,1,0,0,0,0|1,1,0]=4 81 B7R0.8 CC(C)(C)CCCN 1188064 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.11 COCC(C)(C)C#N 2204697 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.11 COCC(C)(C)CN 2204731 [1,1,0,0,0,0|2,0,0]=4 84 B7R0.13 CC(C)(CCl)C(=O)O 2827155 [0,1,0,0,1,0|2,0,0]=4 85 B7R0.13 CC(C)(CN)C(N)=O 2246539 [0,1,0,0,1,0|2,0,0]=4 86 B7R0.13 CCC(C)(N)C(=O)O 2817189 [0,1,0,0,1,0|2,0,0]=4 87 B9R0.22 CC(C)(CO)NC(=O)CCl 1444414 [0,2,0,0,0,0|1,1,0]=4 88 B9R0.44 CC(C)(C)OC(=O)CC#N 2827584 [0,2,0,0,0,0|2,0,0]=4 89 B9R0.44 CC(C)(C)OC(=O)CCN 22430386 [0,2,0,0,0,0|2,0,0]=4 90 B9R0.11 CC(=O)NC(C)(C)C(C)C 12563585 [0,2,0,0,0,0|2,0,0]=4 91 B9R0.58 CCCC(C)(O)CC(=O)O 2378302 [0,2,0,0,0,0|1,1,0]=4 92 B9R0.63 CC(CN)(CO)CC(=O)O 6923410 [0,2,0,0,0,0|1,1,0]=4 93 B7R1.2 CC1=CC(=O)CC1 2825479 [1,0,0,1,0,0|0,0,2]=4 94 B7R1.2 CC1CCC(=O)O1 2816763 [1,0,0,1,0,0|1,0,0]=3 95 B7R1.2 CC1CNC(=O)O1 7139625 [1,0,0,1,0,0|2,0,0]=4 96 B7R1.2 CC1COC(=O)O1 2816808 [1,0,0,1,0,0|2,0,0]=4 97 B7R1.2 O=C1CC(O)CN1 6849800 [1,0,0,1,0,0|1,1,0]=4 98 B7R1.2 O=C1CCC(O)O1 7133026 [1,0,0,1,0,0|1,1,0]=4 99 B9R1.10 CC1(C)OCC(=O)CO1 4811156 [0,0,0,1,0,1|0,1,0]=3 100 B9R1.66 CC1(C)COCC(=O)N1 1032197 [0,1,0,1,0,0|1,1,0]=4 101 B9R1.125 CC1(CO)CNC(=O)C1 6923411 [0,1,0,1,0,0|1,1,0]=4 102 B9R2.139 O=C1CCC2(CC2)N1 6596637 [0,0,0,2,0,0|2,0,0]=4 103 B5R0.5 CC(=O)C(C)=O 2825359 [1,0,0,0,1,0|0,1,1]=4 104 B5R0.5 CC(=O)C(C)C 2825372 [1,0,0,0,1,0|0,0,0]=2 105 B5R0.5 CC(=O)C(C)Cl 2825681 [1,0,0,0,1,0|1,0,0]=3 106 B5R0.5 CC(=O)C(C)O 2825393 [1,0,0,0,1,0|0,1,0]=3 107 B5R0.5 CC(=O)N(C)C 2825378 [1,0,0,0,1,0|1,0,0]=3 108 B5R0.5 CC(=O)N(C)N 3354157 [1,0,0,0,1,0|2,0,0]=4 109 B5R0.5 CC(Br)C(=O)O 2829508 [1,0,0,0,1,0|2,0,0]=4 110 B5R0.5 CC(C)C(=O)Cl 1051695 [1,0,0,0,1,0|1,0,0]=3 111 B5R0.5 CC(C)C(=O)O 1201986 [1,0,0,0,1,0|1,0,0]=3 112 B5R0.5 CC(C)C(N)=O 1375169 [1,0,0,0,1,0|1,0,0]=3 113 B5R0.5 CC(C)C(N)=S 2043864 [1,0,0,0,1,0|1,1,0]=4 114 B5R0.5 CC(C)[N+](=O)[O-] 2825411 [1,0,0,0,1,0|2,0,0]=4 115 B5R0.5 CC(Cl)C(N)=O 2825697 [1,0,0,0,1,0|2,0,0]=4 116 B5R0.5 CC(N)C(=O)O 7216850010 [1,0,0,0,1,0|2,0,0]=4 117 B5R0.5 CC(O)C(=O)O 2825419 [1,0,0,0,1,0|1,1,0]=4 118 B5R0.5 CC(S)C(=O)O 2120474 [1,0,0,0,1,0|1,0,0]=3 119 B5R0.5 CN(C)C(=O)Cl 2197768 [1,0,0,0,1,0|2,0,0]=4 120 B5R0.5 C[C@H](N)C(=O)O 22430475 [1,0,0,0,1,0|2,0,0]=4 121 B7R0.6 CC(=O)CCC(C)=O 2825897 [1,0,0,0,0,1|0,1,1]=4 122 B7R0.6 CC(=O)CNC(C)=O 3354373 [1,0,0,0,0,1|0,1,1]=4 123 B7R0.6 CC(=O)CSC(C)C 2652748 [1,0,0,0,0,1|0,0,0]=2 124 B7R0.6 CC(=O)\C=C\N(C)C 6923420 [1,0,0,0,0,1|1,0,1]=4 125 B7R0.6 CC(C)CNC(N)=O 1778648 [1,0,0,0,0,1|1,0,0]=3 126 B7R0.6 CC(C)COC(=O)Cl 2827151 [1,0,0,0,0,1|1,0,0]=3 127 B7R0.6 CC(C)SCC(=O)O 7020300467 [1,0,0,0,0,1|1,0,0]=3 128 B7R0.6 CN(C)CCC(=O)O 1901686 [1,0,0,0,0,1|2,0,0]=4