0 B7R0.6 CC(=O)NCC(=O)O AC-22388 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.6 CC(C)NCC(=O)O AC-84846 [0,0,0,0,0,0|1,0,1]=2 2 B6R0.4 CNCCC(C)=O AC-83135 [1,0,0,0,0,0|2,0,1]=4 3 B6R0.4 N#CCCC(=O)O AC-79263 [1,0,0,0,0,0|1,0,2]=4 4 B6R0.4 NCCCC(=O)O AC-22540 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.4 O=C(O)CCCBr AC-34557 [1,0,0,0,0,0|1,0,2]=4 6 B8R0.23 CC(C)CC(Br)C(=O)O AC-77294 [0,1,0,0,0,0|0,0,2]=3 7 B8R0.23 CC(C)CC(N)C(=O)O AC-10289 [0,1,0,0,0,0|0,0,2]=3 8 B8R0.23 CC(C)CC(O)C(=O)O AC-83999 [0,1,0,0,0,0|0,0,2]=3 9 B8R0.23 CC(C)C[C@@H](N)C(=O)O AC-16501 [0,1,0,0,0,0|0,0,2]=3 10 B8R0.23 CC(C)[C@@H](N)CC(=O)O AC-81175 [0,1,0,0,0,0|0,0,2]=3 11 B8R0.23 CN(CC(=O)O)C(=N)N AC-83696 [0,1,0,0,0,0|3,0,0]=4 12 B8R0.23 C\C(=C\C(=O)O)C(=O)O AC-86741 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.23 NC(=O)C[C@@H](N)C(=O)O AC-76859 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.29 CC(C)(C)NCC(=O)O AC-63194 [0,1,0,0,0,0|1,0,1]=3 15 B8R1.3 CC1=CN=C(O)C=C1 AC-74009 [0,0,0,1,0,0|1,0,2]=4 16 B8R1.3 CC1=CNC(=O)C=C1 AC-17066 [0,0,0,1,0,0|1,0,2]=4 17 B8R1.3 CC1=NN=C(O)C=C1 AC-69289 [0,0,0,1,0,0|2,0,1]=4 18 B8R1.3 CC1=NNC(=O)C=C1 AC-31618 [0,0,0,1,0,0|2,0,1]=4 19 B8R1.3 CC1=NNC(=O)CC1 AC-23292 [0,0,0,1,0,0|2,0,1]=4 20 B8R1.3 CN1CCC(=O)CC1 AC-40555 [0,0,0,1,0,0|2,0,1]=4 21 B8R1.3 O=C1CCC(=O)CC1 AC-15275 [0,0,0,1,0,0|2,0,1]=4 22 B8R1.3 O=C1CCC(=O)NC1 AC-63916 [0,0,0,1,0,0|2,0,1]=4 23 B8R1.23 CC1CC(C(=O)O)C1 AC-41624 [0,0,0,1,0,0|0,0,2]=3 24 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 AC-79281 [0,0,0,1,0,0|1,0,2]=4 25 B8R1.23 O=C(O)C1CC(Cl)C1 AC-88521 [0,0,0,1,0,0|1,0,2]=4 26 B8R1.23 O=C(O)C1CC(F)C1 AC-29373 [0,0,0,1,0,0|1,0,2]=4 27 B8R1.23 O=C(O)C1CC(O)C1 AC-37931 [0,0,0,1,0,0|1,0,2]=4 28 B8R1.23 O=C(O)[C@H]1C[C@@H](O)C1 AC-41630 [0,0,0,1,0,0|1,0,2]=4 29 B8R1.35 O=C(O)CCC1CC1 AC-45156 [0,0,0,1,0,0|0,0,2]=3 30 B8R1.35 O=C(O)CNC1CC1 AC-94098 [0,0,0,1,0,0|1,0,1]=3 31 B8R1.51 CC1(C)CCC(=O)N1 AC-44987 [0,0,0,1,0,0|1,0,2]=4 32 B8R1.51 CC1(C)CCC(=O)O1 AC-83139 [0,0,0,1,0,0|0,0,2]=3 33 B8R1.77 CC1(C)CC1C(=O)O AC-93733 [0,0,0,1,0,0|0,0,2]=3 34 B8R1.77 CC1(C)C[C@@H]1C(=O)O AC-77496 [0,0,0,1,0,0|0,0,2]=3 35 B6R0.2 CC(C)=CB(O)O AC-73974 [0,0,0,0,1,0|1,0,1]=3 36 B6R0.2 CC(C)CB(O)O AC-46050 [0,0,0,0,1,0|1,0,2]=4 37 B6R0.2 CN(C)CC(N)=S AC-28389 [0,0,0,0,1,0|2,1,0]=4 38 B6R0.2 C[C@@H](O)CC(=O)O AC-81110 [0,0,0,0,1,0|1,0,1]=3 39 B6R0.2 C[C@@H](O)CC(=O)[O-] AC-77270 [0,0,0,0,1,0|1,0,2]=4 40 B6R0.2 C[C@H](N)CC(=O)O AC-77208 [0,0,0,0,1,0|1,0,1]=3 41 B6R0.2 NC(=O)CC(N)=O AC-65081 [0,0,0,0,1,0|3,0,0]=4 42 B8R0.28 CN(C)CCCC(=O)O AC-51576 [0,0,0,0,0,1|1,0,1]=3 43 B8R0.28 CN(C)C\C=C\C(=O)O AC-71519 [0,0,0,0,0,1|1,0,1]=3 44 B8R0.28 CN(C)C\C=C\C(=O)O AC-77445 [0,0,0,0,0,1|1,0,1]=3 45 B7R0.4 C=CCNCC(=O)O AC-32135 [1,1,0,0,0,0|0,0,2]=4 46 B7R0.4 CCO\C=C\C(=O)O AC-28683 [1,1,0,0,0,0|0,0,2]=4 47 B7R0.4 CNCCCC(=O)O AC-81313 [1,1,0,0,0,0|0,0,2]=4 48 B7R0.5 C=CC[C@H](N)C(=O)O AC-16624 [1,1,0,0,0,0|0,0,2]=4 49 B7R0.5 CCC[C@H](N)C(=O)O AC-15512 [1,1,0,0,0,0|0,0,2]=4 50 B7R0.5 COC[C@@H](N)C(=O)O AC-72094 [1,1,0,0,0,0|1,0,1]=4 51 B7R0.9 CC(C)(C)CC(=O)Cl AC-14006 [0,1,0,0,1,0|1,0,1]=4 52 B7R0.9 CC(C)(C)CC(=O)O AC-14005 [0,1,0,0,1,0|0,0,1]=3 53 B7R0.9 CC(C)(N)CC(=O)O AC-76582 [0,1,0,0,1,0|0,0,1]=3 54 B7R0.9 CS(=O)(=O)CC(=O)O AC-76118 [0,1,0,0,1,0|2,0,0]=4 55 B7R0.16 CC(C)[C@@H](N)C(N)=O AC-61031 [0,1,0,0,1,0|1,0,1]=4 56 B7R0.16 CN(C)C(=O)C(=O)O AC-28511 [0,1,0,0,1,0|1,0,0]=3 57 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O AC-11380 [0,1,0,0,1,0|1,0,1]=4 58 B9R0.7 CC(C)C(=O)NCC(=O)O AC-81387 [0,1,0,0,0,1|0,0,1]=3 59 B9R0.7 O=C(O)CCC(=O)C(=O)O AC-30094 [0,1,0,0,0,1|2,0,0]=4 60 B9R0.53 O=C(O)CC(=O)CC(=O)O AC-24099 [0,1,0,0,0,1|2,0,0]=4 61 B9R0.42 C=C(CC(=O)OC)C(=O)O AC-86676 [0,2,0,0,0,0|2,0,0]=4 62 B9R0.42 COC(=O)CC(=O)C(C)C AC-46045 [0,2,0,0,0,0|0,0,1]=3 63 B9R0.48 CCOC(=O)CCC(=O)O AC-28768 [0,2,0,0,0,0|1,0,1]=4 64 B9R0.48 CCOC(=O)CNC(C)=O AC-28803 [0,2,0,0,0,0|2,0,0]=4 65 B9R0.48 CCOC(=O)\C=C\C(=O)O AC-19101 [0,2,0,0,0,0|1,0,1]=4 66 B9R0.79 CC(C)C(O)C(N)C(=O)O AC-86417 [0,2,0,0,0,0|0,0,2]=4 67 B7R1.2 CC1=CC(=O)CO1 AC-85907 [1,0,0,1,0,0|1,0,1]=4 68 B7R1.2 CC1=CC=C(Br)O1 AC-81494 [1,0,0,1,0,0|1,0,1]=4 69 B7R1.2 CC1=CN=C(N)O1 AC-41470 [1,0,0,1,0,0|2,0,0]=4 70 B7R1.2 CC1=CSC(=O)N1 AC-93701 [1,0,0,1,0,0|2,0,0]=4 71 B7R1.2 CC1=NNC(=O)C1 AC-31598 [1,0,0,1,0,0|2,0,0]=4 72 B7R1.2 CN1CCC(=O)C1 AC-31742 [1,0,0,1,0,0|1,0,1]=4 73 B7R1.18 O=C(O)C1CCC1 AC-11357 [1,0,0,1,0,0|0,0,2]=4 74 B7R1.18 O=C(O)C1CCO1 AC-40084 [1,0,0,1,0,0|1,0,1]=4 75 B7R1.18 O=C(O)C1CNC1 AC-16023 [1,0,0,1,0,0|1,0,1]=4 76 B7R1.18 O=C(O)C1COC1 AC-40085 [1,0,0,1,0,0|1,0,1]=4 77 B7R1.18 O=C(O)[C@@H]1CCN1 AC-16024 [1,0,0,1,0,0|1,0,1]=4 78 B7R1.18 O=C(O)[C@H]1CCN1 AC-20594 [1,0,0,1,0,0|1,0,1]=4 79 B7R1.20 O=C(O)CC1CC1 AC-15568 [1,0,0,1,0,0|0,0,2]=4 80 B9R1.35 CC1=CC(C(=O)O)=CO1 AC-94933 [0,0,0,1,0,1|0,0,2]=4 81 B9R1.35 CC1=CC(C(=O)O)=CS1 AC-46230 [0,0,0,1,0,1|0,0,2]=4 82 B9R1.35 CC1=CC=C(C(=O)O)N1 AC-93424 [0,0,0,1,0,1|1,0,1]=4 83 B9R1.35 CC1=CC=C(C(=O)O)S1 AC-13560 [0,0,0,1,0,1|1,0,1]=4 84 B9R1.35 CC1=CN=C(C(=O)O)O1 AC-31288 [0,0,0,1,0,1|1,0,1]=4 85 B9R1.35 CC1=CNC(C(=O)O)=N1 AC-31012 [0,0,0,1,0,1|1,0,1]=4 86 B9R1.35 CC1=NC(C(=O)O)=CN1 AC-31014 [0,0,0,1,0,1|1,0,1]=4 87 B9R1.35 CC1=NC(C(=O)O)=CO1 AC-31289 [0,0,0,1,0,1|1,0,1]=4 88 B9R1.35 CC1=NC(C(=O)O)=CS1 AC-31853 [0,0,0,1,0,1|1,0,1]=4 89 B9R1.35 CC1=NC=C(C(=O)O)S1 AC-31851 [0,0,0,1,0,1|1,0,1]=4 90 B9R1.35 CN1CCC(C(=O)O)C1 AC-31739 [0,0,0,1,0,1|1,0,1]=4 91 B9R1.35 CN1CCC(C(=O)O)C1 AC-50464 [0,0,0,1,0,1|1,0,1]=4 92 B9R1.35 C[C@@H]1CN[C@H](C(=O)O)C1 AC-66634 [0,0,0,1,0,1|0,0,2]=4 93 B9R1.35 O=C1CC(C(=O)O)CN1 AC-57457 [0,0,0,1,0,1|1,0,1]=4 94 B9R1.1 O=C1C=CC(CO)=CO1 AC-85566 [0,1,0,1,0,0|0,0,2]=4 95 B9R1.69 CC1CNC(=O)CC1=O AC-80082 [0,1,0,1,0,0|1,0,1]=4 96 B9R1.82 COC(=O)C1CC(=O)C1 AC-76972 [0,1,0,1,0,0|1,0,1]=4 97 B9R1.95 O=C(O)C1CC(CO)C1 AC-81419 [0,1,0,1,0,0|0,0,2]=4 98 B9R1.38 CC1(C)OC(=O)CC1=O AC-15372 [0,1,0,1,0,0|0,0,1]=3 99 B9R1.112 C\C(=C/C1CC1)C(=O)O AC-75555 [0,1,0,1,0,0|0,0,2]=4 100 B9R1.112 N[C@@H](CC1CC1)C(=O)O AC-19072 [0,1,0,1,0,0|0,0,2]=4 101 B9R1.137 CC(=O)CC(=O)C1CC1 AC-35054 [0,1,0,1,0,0|1,0,1]=4 102 B9R1.137 C\C(=C\C(=O)O)C1CC1 AC-75599 [0,1,0,1,0,0|0,0,2]=4 103 B9R1.137 NC(CC(=O)O)C1CC1 AC-92410 [0,1,0,1,0,0|0,0,2]=4 104 B9R1.164 CC1(C)CC(C(=O)O)C1 AC-41638 [0,1,0,1,0,0|0,0,2]=4 105 B9R1.164 CC1(O)CC(C(=O)O)C1 AC-81055 [0,1,0,1,0,0|0,0,2]=4 106 B5R0.5 CC(S)C(=O)O AC-65008 [0,0,0,0,2,0|1,0,1]=4 107 B5R0.5 C[C@H](N)C(=O)O AC-77155 [0,0,0,0,2,0|1,0,1]=4