0 B8R1.7 C1=C(NC=N1)C(=O)O 6466 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.7 C1=C(NN=C1)C(=O)O 5200 [0,0,0,0,0,0|3,0,1]=4 2 B8R1.7 C1=C(ON=C1)C(=O)O 6510 [0,0,0,0,0,0|3,1,0]=4 3 B8R1.7 C1=CN=C(N1)[N+](=O)[O-] 6645 [0,0,0,0,0,0|3,0,0]=3 4 B8R1.7 C1=CNC(=C1)C(=O)O 8130 [0,0,0,0,0,0|2,0,1]=3 5 B8R1.7 C1=CON=C1C(=O)O I8529 [0,0,0,0,0,0|3,0,0]=3 6 B8R1.7 C1=CSC(=C1)C(=O)O 5487 [0,0,0,0,0,0|2,0,0]=2 7 B8R1.7 C1=CSC(=C1)C(=O)[O-] 8282 [0,0,0,0,0,0|2,0,0]=2 8 B8R1.7 C1=CSC(=N1)C(=O)O 9615 [0,0,0,0,0,0|1,0,0]=1 9 B8R1.7 C1=NNC(=N1)C(=O)O 10072 [0,0,0,0,0,0|3,0,0]=3 10 B8R1.7 CC(=O)C1=CC=CS1 8482 [0,0,0,0,0,0|1,0,0]=1 11 B8R1.7 CC(=O)C1=CC=CS1 8660 [0,0,0,0,0,0|1,0,0]=1 12 B8R1.7 CC(=O)C1=NC=CS1 10337 [0,0,0,0,0,0|0,0,0]=0 13 B8R1.7 c1cnc([nH]1)[N+](=O)[O-] N0026 [0,0,0,0,0,0|3,0,0]=3 14 B7R1.1 C1=CN=C(N1)C=O 6465 [1,0,0,0,0,0|1,0,0]=2 15 B7R1.1 C1=CSC(=C1)C#N 6398 [1,0,0,0,0,0|2,0,1]=4 16 B7R1.1 C1=CSC(=C1)CN 6832 [1,0,0,0,0,0|2,0,1]=4 17 B7R1.1 C1=CSC(=N1)C=O 9389 [1,0,0,0,0,0|0,0,0]=1 18 B7R1.1 CCN1C=CC=N1 8885 [1,0,0,0,0,0|2,0,1]=4 19 B7R1.1 c1cc(oc1)C=O F0018 [1,0,0,0,0,0|1,1,0]=3 20 B7R1.1 c1cc(sc1)C=O T0002 [1,0,0,0,0,0|1,0,0]=2 21 B9R1.11 CCC(=O)C1=CC=CS1 10053 [0,1,0,0,0,0|1,0,0]=2 22 B9R1.11 COC(=O)C1=CC=NN1 6618 [0,1,0,0,0,0|2,0,1]=4 23 B9R1.11 COC(=O)C1=CN=CN1 10237 [0,1,0,0,0,0|2,0,1]=4 24 B9R1.11 COC(=O)C1=NC=NN1 9739 [0,1,0,0,0,0|2,0,0]=3 25 B9R1.19 C1=CSC(=C1)S(=O)(=O)Cl 5155 [0,1,0,0,0,0|3,0,0]=4 26 B9R1.35 C1=C(OC(=C1)Br)C(=O)O 6446 [0,1,0,0,0,0|2,1,0]=4 27 B9R1.35 C1=C(SC(=C1)Br)C(=O)O 6855 [0,1,0,0,0,0|2,0,0]=3 28 B9R1.35 C1=C(SC(=C1)Cl)C(=O)Cl 10677 [0,1,0,0,0,0|2,0,0]=3 29 B9R1.35 C1=C(SC(=N1)Br)C(=O)O 5706 [0,1,0,0,0,0|3,0,0]=4 30 B9R1.35 C1=C(SC=C1Br)C(=O)O 5005 [0,1,0,0,0,0|2,0,0]=3 31 B9R1.35 CC(=O)C1=CC=C(S1)Br 9665 [0,1,0,0,0,0|1,0,0]=2 32 B9R1.35 CC1=CC=C(S1)C(=O)C 10140 [0,1,0,0,0,0|1,0,0]=2 33 B9R1.35 CC1=CC=C(S1)C(=O)O 6693 [0,1,0,0,0,0|2,0,0]=3 34 B9R1.35 CN1C=C(N=C1)C(=O)O 8619 [0,1,0,0,0,0|3,0,0]=4 35 B9R1.41 C1=CSC(=C1Br)C(=O)O 5474 [0,1,0,0,0,0|2,0,0]=3 36 B9R1.41 C1=CSC(=C1N)C(=O)N 6479 [0,1,0,0,0,0|2,0,0]=3 37 B9R1.41 CC1=C(SC=N1)C(=O)O 8869 [0,1,0,0,0,0|3,0,0]=4 38 B9R1.41 Cc1ccoc1C(=O)O M0024 [0,1,0,0,0,0|2,1,0]=4 39 B9R1.6 C1=CC=C(C=C1)C(=O)O 9205 [0,0,0,0,0,1|3,0,0]=4 40 B9R1.6 C1=CC=NC(=C1)C(=S)N 6571 [0,0,0,0,0,1|2,1,0]=4 41 B9R1.6 C1=CN=C(C=N1)C(=O)O 6728 [0,0,0,0,0,1|2,0,0]=3 42 B9R1.6 C1=CN=CN=C1C(=O)O 10206 [0,0,0,0,0,1|2,0,0]=3 43 B9R1.6 C1=CN=CN=C1C(=O)O 6729 [0,0,0,0,0,1|2,0,0]=3 44 B9R1.6 CC(=O)C1=NC=CN=C1 6119 [0,0,0,0,0,1|1,0,0]=2 45 B9R1.6 c1ccnc(c1)C(=O)O P2885 [0,0,0,0,0,1|2,0,0]=3 46 B9R1.6 c1cncnc1C(=O)O P8990 [0,0,0,0,0,1|2,0,0]=3 47 B6R1.2 C1=CSC(=C1)Br 5377 [2,0,0,0,0,0|2,0,0]=4 48 B6R1.2 C1=CSC(=C1)Cl 9477 [2,0,0,0,0,0|2,0,0]=4 49 B6R1.2 C1=CSC(=C1)I 9486 [2,0,0,0,0,0|2,0,0]=4 50 B6R1.2 C1=CSC(=N1)Br 5317 [2,0,0,0,0,0|1,0,0]=3 51 B6R1.2 C1=CSC(=N1)N 6775 [2,0,0,0,0,0|1,0,0]=3 52 B6R1.2 C1=NN=C(S1)N 5215 [2,0,0,0,0,0|2,0,0]=4 53 B6R1.2 CC1=CC=CS1 8742 [2,0,0,0,0,0|1,0,0]=3 54 B6R1.2 CC1=CSC=N1 8929 [2,0,0,0,0,0|2,0,0]=4 55 B6R1.2 Cc1cccs1 M0049 [2,0,0,0,0,0|1,0,0]=3 56 B8R1.1 C1=C(SC=C1Br)C=O 8987 [1,1,0,0,0,0|1,0,0]=3 57 B8R1.1 CCC1=NN=C(S1)N 10132 [1,1,0,0,0,0|1,0,1]=4 58 B8R1.8 CCOC1=NC=CS1 6125 [1,1,0,0,0,0|0,0,1]=3 59 B8R1.11 CC1=C(SC=N1)C=O 8622 [1,1,0,0,0,0|2,0,0]=4 60 B10R1.13 C1=C(N=CC(=N1)Cl)C(=O)O 8658 [0,1,0,0,0,1|2,0,0]=4 61 B10R1.13 C1=CC(=NC=C1C(=O)O)Br 6594 [0,1,0,0,0,1|2,0,0]=4 62 B10R1.13 C1=CC(=NC=C1C(=O)O)F 8791 [0,1,0,0,0,1|2,0,0]=4 63 B10R1.13 C1=CC(=NC=C1C(=O)O)N 5220 [0,1,0,0,0,1|2,0,0]=4 64 B10R1.13 C1=CC(=NC=C1Cl)C(=O)O 9363 [0,1,0,0,0,1|2,0,0]=4 65 B10R1.13 C1=CC(=NC=C1N)C(=O)O 5702 [0,1,0,0,0,1|2,0,0]=4 66 B10R1.13 C1=CC(=NN=C1C(=O)O)Cl 6730 [0,1,0,0,0,1|2,0,0]=4 67 B10R1.13 CC(=O)C1=CC=C(C=C1)I 9277 [0,1,0,0,0,1|2,0,0]=4 68 B10R1.13 CC(=O)C1=CC=C(C=C1)O 8298 [0,1,0,0,0,1|2,0,0]=4 69 B10R1.13 CC(=O)C1=CN=C(C=C1)Cl 9976 [0,1,0,0,0,1|1,0,0]=3 70 B10R1.13 CC1=NC=C(N=C1)C(=O)O 9695 [0,1,0,0,0,1|2,0,0]=4 71 B10R1.15 C1=CC(=CN=C1)C(=O)NN 6873 [0,1,0,0,0,1|2,0,0]=4 72 B10R1.15 C1=CC=C(C=C1)C(=O)CN 5484 [0,1,0,0,0,1|2,0,0]=4 73 B10R1.15 COC(=O)C1=CC=NC=C1 9961 [0,1,0,0,0,1|2,0,0]=4 74 B10R1.15 COC(=O)C1=CN=CC=C1 6793 [0,1,0,0,0,1|1,0,0]=3 75 B10R1.15 COC(=O)C1=NC=CC=N1 9564 [0,1,0,0,0,1|1,0,0]=3 76 B10R1.61 C1=CC(=C(N=C1)Br)C(=O)O 5226 [0,1,0,0,0,1|2,0,0]=4 77 B10R1.61 C1=CC(=C(N=C1)C(=O)O)N 10236 [0,1,0,0,0,1|2,0,0]=4 78 B10R1.61 C1=CC(=C(N=C1)Cl)C(=O)O 5074 [0,1,0,0,0,1|2,0,0]=4 79 B10R1.61 C1=CC(=C(N=C1)Cl)C(=O)O 9565 [0,1,0,0,0,1|2,0,0]=4 80 B10R1.61 C1=CC(=C(N=C1)F)C(=O)O 6239 [0,1,0,0,0,1|2,0,0]=4 81 B10R1.61 C1=CC(=C(N=C1)N)C(=O)O 8982 [0,1,0,0,0,1|2,0,0]=4 82 B10R1.61 C1=CN=CC(=C1Br)C(=O)O 10508 [0,1,0,0,0,1|2,0,0]=4 83 B10R1.61 C1=CN=CC(=C1Cl)C(=O)O 9319 [0,1,0,0,0,1|2,0,0]=4 84 B10R1.61 C1=CN=CC(=C1N)C(=O)O 9973 [0,1,0,0,0,1|2,0,0]=4 85 B10R1.61 CC(=O)C1=C(N=CC=C1)Cl 10697 [0,1,0,0,0,1|1,0,0]=3 86 B10R1.61 CC(=O)C1=CC=CC=C1Cl 6154 [0,1,0,0,0,1|2,0,0]=4 87 B10R1.61 CC(=O)C1=CC=CC=C1F 5580 [0,1,0,0,0,1|2,0,0]=4 88 B10R1.61 CC(=O)C1=CC=CC=C1F 6042 [0,1,0,0,0,1|2,0,0]=4 89 B10R1.61 CC1=C(C=CC=N1)C(=O)O 8461 [0,1,0,0,0,1|2,0,0]=4 90 B10R1.61 CC1=NC=CN=C1C(=O)C 6120 [0,1,0,0,0,1|1,0,0]=3 91 B10R1.113 C1=C(C=NC=C1Br)C(=O)N 5683 [0,1,0,0,0,1|2,0,0]=4 92 B10R1.113 C1=C(C=NC=C1Cl)C(=O)O 10525 [0,1,0,0,0,1|2,0,0]=4 93 B10R1.113 C1=C(C=NC=C1N)C(=O)O 9365 [0,1,0,0,0,1|2,0,0]=4 94 B10R1.113 C1=C(C=NC=C1O)C(=O)O 5442 [0,1,0,0,0,1|2,0,0]=4 95 B10R1.113 C1=CC(=NC(=C1)Cl)C(=O)O 5646 [0,1,0,0,0,1|2,0,0]=4 96 B10R1.113 C1=CC(=NC(=C1)Cl)C(=O)O 5677 [0,1,0,0,0,1|2,0,0]=4 97 B10R1.113 C1=CC(=NC(=C1)N)C(=O)O 5464 [0,1,0,0,0,1|2,0,0]=4 98 B10R1.113 C1=CN=C(C=C1Br)C(=O)O 5698 [0,1,0,0,0,1|2,0,0]=4 99 B10R1.113 C1=CN=C(C=C1Cl)C(=O)O 9386 [0,1,0,0,0,1|2,0,0]=4 100 B10R1.113 CC(=O)C1=CC(=CC=C1)Cl 10105 [0,1,0,0,0,1|2,0,0]=4 101 B10R1.113 CC(=O)C1=CC(=CC=C1)F 8337 [0,1,0,0,0,1|2,0,0]=4 102 B10R1.113 CC(=O)C1=CC(=CC=C1)I 6861 [0,1,0,0,0,1|2,0,0]=4 103 B10R1.113 CC(=O)C1=CC(=CC=C1)O 5263 [0,1,0,0,0,1|2,0,0]=4 104 B10R1.113 CC(=O)C1=NC(=CC=C1)Br 10007 [0,1,0,0,0,1|1,0,0]=3 105 B10R1.113 CC1=CN=CC(=C1)C(=O)O 9194 [0,1,0,0,0,1|2,0,0]=4 106 B10R1.11 CCOC(=O)C1=CC=CN1 8462 [0,2,0,0,0,0|1,0,1]=4 107 B10R1.11 CCOC(=O)C1=NOC=C1 I8530 [0,2,0,0,0,0|2,0,0]=4 108 B10R1.14 C1=C(SC(=C1)Cl)C(=O)NN 8454 [0,2,0,0,0,0|2,0,0]=4 109 B10R1.14 COC(=O)C1=CN=C(S1)N 6734 [0,2,0,0,0,0|2,0,0]=4 110 B10R1.149 COC(=O)C1=C(C=CS1)N 5465 [0,2,0,0,0,0|1,0,0]=3 111 B10R1.149 COC(=O)C1=C(C=CS1)O 10625 [0,2,0,0,0,0|1,0,0]=3 112 B10R1.39 CCN1C=CC=C1C(=O)C 6121 [0,2,0,0,0,0|1,0,1]=4 113 B8R1.4 CC1=CC(=CN=C1)N 8645 [0,0,1,1,0,0|2,0,0]=4 114 B8R1.5 CC1=C(N=CC=C1)Br 8086 [0,0,1,1,0,0|2,0,0]=4 115 B8R1.5 CC1=NC=CN=C1C 10470 [0,0,1,1,0,0|2,0,0]=4 116 B8R1.2 COC1=CC=CC=N1 9619 [1,0,0,0,0,1|2,0,0]=4 117 B8R1.2 c1ccnc(c1)C=O P0092 [1,0,0,0,0,1|1,0,0]=3 118 B8R1.2 c1cnccc1C=O P0128 [1,0,0,0,0,1|2,0,0]=4 119 B8R1.2 c1cnccc1C=O P0128 [1,0,0,0,0,1|2,0,0]=4 120 B10R1.18 C1=CC(=CN=C1)CC(=O)O 9059 [0,0,0,0,0,2|2,0,0]=4