0 B9R1.35 CC1=NOC(C(=O)O)C1 4083AE [0,0,0,0,0,0|4,0,0]=4 1 B9R1.35 CC1NC(C(=O)O)CS1 2967AE [0,0,0,0,0,0|2,0,1]=3 2 B9R1.35 NC1CNC(C(=O)O)C1 Y7723 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 Y6730 [0,0,0,0,0,0|2,0,1]=3 4 B9R1.35 N[C@@H]1CN[C@@H](C(=O)O)C1 W4980 [0,0,0,0,0,0|3,0,1]=4 5 B9R1.35 O=C(O)C1=CC=C(Br)N1 2776AB [0,0,0,0,0,0|1,0,3]=4 6 B9R1.35 O=C(O)C1CCC(O)C1 0331AA [0,0,0,0,0,0|1,0,2]=3 7 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 9051AB [0,0,0,0,0,0|3,0,1]=4 8 B9R1.35 O=C(O)[C@H]1C[C@@H](F)CN1 W9014 [0,0,0,0,0,0|3,0,1]=4 9 B9R1.35 O=C1C=C(C(=O)O)CC1 Y5171 [0,0,0,0,0,0|1,0,1]=2 10 B9R1.35 O=C1CNC(C(=O)O)C1 0294AB [0,0,0,0,0,0|2,0,0]=2 11 B9R1.35 O=C1N=C(C(=O)O)NN1 3908AE [0,0,0,0,0,0|2,0,2]=4 12 B8R1.1 C=CC1CCC(=O)N1 X4185 [1,0,0,0,0,0|1,0,0]=2 13 B8R1.1 NC[C@H]1CCC(=O)N1 X5489 [1,0,0,0,0,0|1,0,1]=3 14 B8R1.1 O=C1CC(CO)CN1 7314AE [1,0,0,0,0,0|2,0,1]=4 15 B8R1.1 O=C1CCC(CO)C1 W1896 [1,0,0,0,0,0|1,0,1]=3 16 B8R1.1 O=C1NCC(CO)O1 V7609 [1,0,0,0,0,0|2,0,1]=4 17 B8R1.1 O=CC1=CNC(=O)N1 1313AC [1,0,0,0,0,0|1,0,2]=4 18 B8R1.7 CC(=O)C1CCNC1 Y4441 [1,0,0,0,0,0|3,0,0]=4 19 B8R1.7 NC(=O)C1CCCN1 Y8548 [1,0,0,0,0,0|1,0,1]=3 20 B8R1.7 NC(=O)C1CCNC1 Z4774 [1,0,0,0,0,0|3,0,0]=4 21 B8R1.7 NC(=O)[C@@H]1C=CCN1 5249AH [1,0,0,0,0,0|3,0,0]=4 22 B8R1.7 NC(=O)[C@@H]1CCNC1 Z9357 [1,0,0,0,0,0|3,0,0]=4 23 B8R1.7 NC(=O)[C@H]1CCNC1 4853AJ [1,0,0,0,0,0|3,0,0]=4 24 B8R1.7 O=C(O)C1C=CCN1 0852AE [1,0,0,0,0,0|2,0,0]=3 25 B8R1.7 O=C(O)C1C=CCO1 1916AL [1,0,0,0,0,0|2,0,0]=3 26 B8R1.7 O=C(O)[C@@H]1CCCN1 2188AC [1,0,0,0,0,0|0,0,1]=2 27 B8R1.7 O=C(O)[C@H]1CCOC1 Z1983 [1,0,0,0,0,0|2,0,0]=3 28 B10R1.14 COC(=O)C1=CNC(=O)N1 0686AB [0,1,0,0,0,0|1,0,2]=4 29 B10R1.14 COC(=O)C1=NNC(=O)N1 4315AJ [0,1,0,0,0,0|2,0,1]=4 30 B10R1.14 COC(=O)C1CCC(N)C1 5832AA [0,1,0,0,0,0|2,0,1]=4 31 B10R1.14 COC(=O)N1CCC(=O)C1 0657AC [0,1,0,0,0,0|2,0,0]=3 32 B10R1.55 O=C1CC[C@@H](C(F)(F)F)N1 3513AD [0,1,0,0,0,0|2,0,1]=4 33 B10R1.58 CN1CC(C(N)=O)CC1=O 5143AJ [0,1,0,0,0,0|3,0,0]=4 34 B10R1.359 CC1(C)N[C@H](C(=O)O)CS1 0313AC [0,1,0,0,0,0|2,0,1]=4 35 B10R1.359 O=C(O)C1CCS(=O)(=O)N1 X9093 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.8 C=CCSC(C)C(=O)O 5401AE [0,0,1,0,0,0|3,0,0]=4 37 B8R0.8 CCCCC(N)C(N)=O 6641AH [0,0,1,0,0,0|2,0,1]=4 38 B8R0.8 CSCC[C@@H](N)C(=O)[O-] 8519AE [0,0,1,0,0,0|2,0,1]=4 39 B8R0.8 C[Se]CC[C@H](N)C(=O)O M598 [0,0,1,0,0,0|2,0,0]=3 40 B8R0.8 NOCC[C@@H](N)C(=O)O 5415AA [0,0,1,0,0,0|2,0,0]=3 41 B8R0.9 CCC(=O)CCC(=O)O 8820AC [0,0,1,0,0,0|1,0,0]=2 42 B8R0.9 CCC(=O)CCC(C)=O 8738AA [0,0,1,0,0,0|2,0,0]=3 43 B8R0.9 CCC(=O)COC(C)=O X5648 [0,0,1,0,0,0|3,0,0]=4 44 B8R0.9 CCS(=O)CCC(=O)O 4032AD [0,0,1,0,0,0|2,0,0]=3 45 B8R0.9 COC(=O)\C=C/C(=O)O F587 [0,0,1,0,0,0|2,0,1]=4 46 B8R0.23 CC(=O)C(C)CC(=O)O 7164AL [0,0,1,0,0,0|3,0,0]=4 47 B8R0.23 CC(=O)N[C@@H](C)C(N)=O U537 [0,0,1,0,0,0|1,0,0]=2 48 B8R0.23 CC(NC(N)=O)C(=O)O 3202AL [0,0,1,0,0,0|1,0,0]=2 49 B8R0.28 C=C(C)CCCC(=O)O X3484 [0,0,1,0,0,0|2,0,0]=3 50 B8R0.28 CC(=O)SCCC(=O)O 0636AQ [0,0,1,0,0,0|2,0,0]=3 51 B8R0.28 NC(=O)CCCC(=O)O 8447AD [0,0,1,0,0,0|0,0,0]=1 52 B10R2.357 [C@H]12C[C@H]1C[C@@H](C(N)=O)N2 Z3471 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.23 NC1CC(C(=O)O)C1 2935AC [0,0,0,0,1,0|2,0,1]=4 54 B8R1.23 NC1CC(C(=O)O)C1 3481AA [0,0,0,0,1,0|2,0,1]=4 55 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 W8206 [0,0,0,0,1,0|2,0,1]=4 56 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 2936AC [0,0,0,0,1,0|2,0,1]=4 57 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 W8205 [0,0,0,0,1,0|2,0,1]=4 58 B8R1.23 O=C(O)C1CC(Cl)C1 4357AB [0,0,0,0,1,0|2,0,1]=4 59 B8R1.23 O=C(O)C1CC(F)C1 2538AD [0,0,0,0,1,0|2,0,1]=4 60 B8R1.23 O=C1CC(C(=O)O)N1 Y4879 [0,0,0,0,1,0|0,0,0]=1 61 B8R1.23 O=C1C[C@@H](C(=O)O)N1 1251AL [0,0,0,0,1,0|0,0,0]=1 62 B10R1.13 C=C1CCC(C(=O)O)CC1 3628AF [0,0,0,0,0,1|2,0,0]=3 63 B10R1.13 CC(=O)C1CC=C(C)CC1 Z4935 [0,0,0,0,0,1|3,0,0]=4 64 B10R1.13 O=C(O)C1CC=C(Br)CC1 V8103 [0,0,0,0,0,1|2,0,0]=3 65 B10R1.54 CC1=NN(CC(=O)O)CC1 9021AC [0,0,0,0,0,1|2,0,1]=4 66 B10R1.54 CN1CCC(CC(=O)O)C1 0543AA [0,0,0,0,0,1|3,0,0]=4 67 B10R1.54 O=C(O)CC1=NC(=O)CS1 9551AE [0,0,0,0,0,1|1,0,2]=4 68 B10R1.54 O=C(O)CC1CCC(=O)C1 3341AB [0,0,0,0,0,1|1,0,0]=2 69 B10R1.113 CN1CCNC(C(=O)O)C1 5645AH [0,0,0,0,0,1|3,0,0]=4 70 B10R1.113 CN1CCOC(C(=O)O)C1 0383AF [0,0,0,0,0,1|3,0,0]=4 71 B10R1.113 CN1CCOC(C(=O)O)C1 5644AH [0,0,0,0,0,1|3,0,0]=4 72 B10R1.113 N[C@@H]1CCC[C@@H](C(=O)O)C1 0960AF [0,0,0,0,0,1|2,0,1]=4 73 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 8462AA [0,0,0,0,0,1|2,0,1]=4 74 B10R1.113 O=C(O)C1CNCC(O)C1 2797AA [0,0,0,0,0,1|1,0,2]=4 75 B10R1.113 O=C(O)C1CNCC(O)C1 3230AJ [0,0,0,0,0,1|1,0,2]=4 76 B7R0.3 C=CCNC(=O)CN 2048AD [1,0,1,0,0,0|2,0,0]=4 77 B7R0.3 CCC(=O)NCCN 3366AF [1,0,1,0,0,0|1,0,1]=4 78 B7R0.3 COC(=O)CCC=O W3030 [1,0,1,0,0,0|2,0,0]=4 79 B7R0.3 NCC(=O)NCCO 0947AF [1,0,1,0,0,0|1,0,1]=4 80 B7R0.4 CCCSCC(=O)O 6980AD [1,0,1,0,0,0|1,0,1]=4 81 B7R0.4 CC\C=C\CC(=O)O 7477AF [1,0,1,0,0,0|1,0,0]=3 82 B7R0.4 CNCCCC(=O)O 2115AA [1,0,1,0,0,0|2,0,0]=4 83 B7R0.4 N#CCCCC(=O)O W5958 [1,0,1,0,0,0|0,0,2]=4 84 B7R0.4 NC(=O)CSCCO 6778AD [1,0,1,0,0,0|1,0,1]=4 85 B7R0.5 C=CCC(N)C(=O)O 7090AA [1,0,1,0,0,0|0,0,1]=3 86 B7R0.5 CCNC(C)C(N)=O 7697AD [1,0,1,0,0,0|1,0,1]=4 87 B7R0.5 CCSC(C)C(=O)O 6924AD [1,0,1,0,0,0|1,0,1]=4 88 B7R0.5 CSC[C@H](N)C(=O)O 2067AC [1,0,1,0,0,0|1,0,1]=4 89 B7R0.5 N#CC[C@H](N)C(=O)O V6942 [1,0,1,0,0,0|1,0,1]=4 90 B7R0.5 NC(CCBr)C(=O)O 1883AC [1,0,1,0,0,0|1,0,0]=3 91 B7R0.5 NC(CCBr)C(=O)O E114 [1,0,1,0,0,0|1,0,0]=3 92 B7R0.5 NCCC(N)C(=O)O W7673 [1,0,1,0,0,0|1,0,0]=3 93 B7R0.5 NCC[C@@H](N)C(=O)O W5006 [1,0,1,0,0,0|1,0,0]=3 94 B7R0.5 NCC[C@H](N)C(=O)O 1360AC [1,0,1,0,0,0|1,0,0]=3 95 B7R0.5 NCC[C@H](N)C(=O)O 7090AH [1,0,1,0,0,0|1,0,0]=3 96 B7R0.5 N[C@H](CCS)C(=O)O 8982AB [1,0,1,0,0,0|0,1,0]=3 97 B7R0.6 CC(=O)NNC(C)=O D302 [1,0,1,0,0,0|2,0,0]=4 98 B7R0.6 CC(=O)SCC(=O)O Y7206 [1,0,1,0,0,0|1,0,0]=3 99 B7R0.6 CC(=O)\C=C\C(=O)O Y9180 [1,0,1,0,0,0|1,0,1]=4 100 B7R0.6 N=C(N)NCC(=O)O 4588AD [1,0,1,0,0,0|2,0,0]=4 101 B7R0.15 CCC(OC)C(=O)O 8292AB [1,0,1,0,0,0|1,0,1]=4 102 B7R0.15 CN[C@H](CO)C(=O)O 0556AP [1,0,1,0,0,0|1,0,1]=4 103 B7R0.2 C=CC(C)OC(C)=O 6010AL [1,0,1,0,0,0|2,0,0]=4 104 B7R1.2 O=C1C=C(O)CC1 6113AE [2,0,0,0,0,0|1,0,1]=4 105 B7R1.2 O=C1CCC(I)C1 3588AC [2,0,0,0,0,0|2,0,0]=4 106 B7R1.2 O=C1CCC(O)N1 W1140 [2,0,0,0,0,0|0,0,0]=2 107 B9R0.7 CC(=O)OC[C@@H](N)C(=O)O 7119AH [0,1,1,0,0,0|1,0,0]=3 108 B9R0.7 CC(=O)SC[C@@H](C)C(=O)O K790 [0,1,1,0,0,0|2,0,0]=4 109 B9R0.7 CC(C)CC[C@H](N)C(=O)O 7177AH [0,1,1,0,0,0|1,0,1]=4 110 B9R0.7 CC(NCC(=O)O)C(=O)O 0376AE [0,1,1,0,0,0|2,0,0]=4 111 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O 4199AL [0,1,1,0,0,0|1,0,0]=3 112 B9R0.7 C[S+](C)CCC(N)C(=O)O 7555AF [0,1,1,0,0,0|2,0,0]=4 113 B9R0.7 NC(=O)CC[C@@H](N)C(N)=O 7104AH [0,1,1,0,0,0|1,0,0]=3 114 B9R0.7 NC(=O)[C@H](N)CCC(=O)O V4088 [0,1,1,0,0,0|1,0,0]=3 115 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] 1871AB [0,1,1,0,0,0|0,0,1]=3 116 B9R0.47 C=CCCC[C@H](N)C(=O)O X6419 [0,1,1,0,0,0|1,0,0]=3 117 B9R0.47 C=CCSC[C@H](N)C(=O)O 8961AB [0,1,1,0,0,0|1,0,0]=3 118 B9R0.47 CCSCC[C@H](N)C(=O)O G582 [0,1,1,0,0,0|1,0,1]=4 119 B9R0.23 CCC(=O)N(C)CC(=O)O 3841AE [0,1,1,0,0,0|0,0,0]=2 120 B9R0.23 CN(CC(=O)O)C(=O)CCl 7465AE [0,1,1,0,0,0|1,0,0]=3 121 B9R0.24 CCC(=O)NNC(=O)CCl 2054AE [0,1,1,0,0,0|2,0,0]=4 122 B9R0.64 CCS(=O)(=O)CCC(=O)O 2250AF [0,1,1,0,0,0|2,0,0]=4 123 B9R0.11 CC(=O)NC(C)(C)C(=O)O 5143AE [0,1,1,0,0,0|0,0,0]=2 124 B9R0.57 CC(NS(C)(=O)=O)C(=O)O 4008AC [0,1,1,0,0,0|1,0,0]=3 125 B9R0.79 CC(C(=O)O)C(C)C(=O)O X7355 [0,1,1,0,0,0|2,0,0]=4 126 B9R0.79 CC(C(=O)O)C(N)C(=O)O 0243AC [0,1,1,0,0,0|2,0,0]=4 127 B9R0.1 COC(=O)CCC[N+](=O)[O-] Z9740 [0,1,1,0,0,0|2,0,0]=4 128 B9R0.1 COC(=O)CCNC(C)=O 3347AB [0,1,1,0,0,0|2,0,0]=4 129 B9R0.53 NC(CC(=O)O)CC(=O)O 3938AB [0,1,1,0,0,0|1,0,0]=3 130 B9R0.53 O=C(O)CS(=O)CC(=O)O 0540AE [0,1,1,0,0,0|2,0,0]=4 131 B9R0.56 O=C(O)CCCP(=O)(O)O 6674AL [0,1,1,0,0,0|2,0,0]=4 132 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 2070AL [1,1,0,0,0,0|1,0,1]=4 133 B9R1.11 COC(=O)C1CCCC1 6360AB [1,1,0,0,0,0|1,0,1]=4 134 B9R1.11 COC(=O)C1CCCN1 7330AB [1,1,0,0,0,0|0,0,1]=3 135 B9R1.11 COC(=O)[C@@H]1CCNC1 5916AB [1,1,0,0,0,0|2,0,0]=4 136 B9R1.11 [C@H]1(C(=O)OC)CCNC1 0998AB [1,1,0,0,0,0|2,0,0]=4 137 B9R1.41 CN1CSCC1C(=O)O 6486AE [1,1,0,0,0,0|1,0,1]=4 138 B9R1.41 NC1CCCC1C(=O)O 3422AA [1,1,0,0,0,0|1,0,1]=4 139 B9R1.41 O=C(O)C1NCCC1O 2291AJ [1,1,0,0,0,0|0,0,1]=3 140 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O 8555AH [1,1,0,0,0,0|0,0,1]=3 141 B9R1.41 O=C(O)[C@@H]1NCC[C@@H]1O 8692AH [1,1,0,0,0,0|0,0,1]=3 142 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O V6664 [1,1,0,0,0,0|0,0,1]=3 143 B9R1.163 CC1(C(=O)O)CCCC1 4855AE [1,1,0,0,0,0|1,0,1]=4 144 B9R1.163 CC1(C(=O)O)CCCN1 6631AH [1,1,0,0,0,0|0,0,1]=3 145 B9R1.163 CC1(C(=O)O)CCCO1 9217AB [1,1,0,0,0,0|1,0,1]=4 146 B9R1.163 NC1(C(=O)O)CCNC1 Z2697 [1,1,0,0,0,0|2,0,0]=4 147 B9R1.163 NC1(C(=O)O)CCSC1 2158AJ [1,1,0,0,0,0|2,0,0]=4 148 B9R1.163 NC1(C(=O)O)CCSC1 5291AH [1,1,0,0,0,0|2,0,0]=4 149 B9R1.163 O=C(O)C1(O)CCCC1 Z4267 [1,1,0,0,0,0|1,0,1]=4 150 B11R1.21 CC1=C(C)CC(C(=O)O)CC1 7881AD [0,1,0,0,0,1|2,0,0]=4 151 B11R1.21 CN1CC(C(=O)O)CCC1=O 7708AD [0,1,0,0,0,1|0,0,0]=2 152 B11R1.22 COC(=O)C1CCC(C)NC1 7129AJ [0,1,0,0,0,1|1,0,1]=4 153 B11R1.22 COC(=O)C1CCC(C)NC1 Z5322 [0,1,0,0,0,1|1,0,1]=4 154 B11R1.39 COC(=O)CC1CCC(=O)C1 2315AB [0,1,0,0,0,1|1,0,0]=3 155 B11R1.74 O=C1CC(C(=O)O)CC(=O)N1 5360AJ [0,1,0,0,0,1|1,0,1]=4 156 B11R1.730 O=C(O)C1CCCS(=O)(=O)C1 V4199 [0,1,0,0,0,1|2,0,0]=4 157 B11R1.226 COC(=O)C1CC(=O)N(C)C1 8917AB [0,2,0,0,0,0|2,0,0]=4 158 B11R1.865 COC(=O)[C@@H]1CCC(=O)N1C 5850AB [0,2,0,0,0,0|0,0,0]=2 159 B9R1.69 NC1CCC(=O)NC1=O 1594AB [0,0,1,1,0,0|1,0,0]=3 160 B9R1.69 N[C@H]1CCC(=O)NC1=O 9164AH [0,0,1,1,0,0|1,0,0]=3 161 B9R1.110 NC(C(=O)O)C1CCC1 X5232 [0,0,1,1,0,0|1,0,1]=4 162 B9R1.110 N[C@@H](C(=O)O)C1CCC1 X5301 [0,0,1,1,0,0|1,0,1]=4 163 B9R1.179 C=CCC1(C(=O)O)CC1 9955AE [0,0,1,1,0,0|2,0,0]=4 164 B9R1.161 O=C(O)C1CC1C(=O)O 7423AA [0,0,1,1,0,0|2,0,0]=4 165 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O 7217AA [0,0,1,1,0,0|2,0,0]=4 166 B9R1.66 O=C1CCCS(=O)(=O)N1 V9050 [0,0,1,1,0,0|1,0,1]=4 167 B9R2.139 O=C1CCC2(CC2)N1 9782AD [1,0,0,1,0,0|1,0,1]=4 168 B11R2.47 O=C1NC2CCC1NC2=O 5346AJ [0,0,0,1,0,1|1,0,0]=3 169 B7R0.16 CC(=O)C(Br)C(C)=O 9608AD [0,0,1,0,1,0|2,0,0]=4 170 B7R0.16 CC(C(=O)O)N(C)C 5353AD [0,0,1,0,1,0|2,0,0]=4 171 B7R1.18 NC(=O)C1CCC1 F371 [1,0,0,0,1,0|1,0,1]=4 172 B7R1.18 NC(=O)C1CCN1 Z9521 [1,0,0,0,1,0|1,0,0]=3 173 B7R1.18 O=C(O)C1CCN1 0741AC [1,0,0,0,1,0|0,0,0]=2 174 B7R1.18 O=C(O)C1CCO1 3540AC [1,0,0,0,1,0|1,0,0]=3 175 B7R1.18 O=C(O)C1COC1 X3417 [1,0,0,0,1,0|1,0,1]=4 176 B7R1.12 C[C@@H]1C[C@H]1C(=O)O 8055AC [0,0,0,0,2,0|1,0,1]=4 177 B9R0.55 NC(=O)NCCCC(=O)O 8592AD [0,0,1,0,0,1|0,0,0]=2 178 B9R0.55 O=C(O)CSSCC(=O)O 7220AF [0,0,1,0,0,1|2,0,0]=4 179 B9R1.2 C=CC1CCCC(=O)C1 2486AL [1,0,0,0,0,1|2,0,0]=4 180 B9R1.2 NCC1CCCC(=O)N1 3336AJ [1,0,0,0,0,1|1,0,1]=4 181 B9R1.2 O=C1CC(CO)CCN1 5141AE [1,0,0,0,0,1|1,0,1]=4 182 B9R1.2 O=C1CCCC(CO)C1 3736AB [1,0,0,0,0,1|1,0,1]=4 183 B9R1.2 O=C1CCCC(CO)N1 3344AJ [1,0,0,0,0,1|0,0,1]=3 184 B9R1.2 O=C1CCC[C@@H](CO)N1 5437AA [1,0,0,0,0,1|0,0,1]=3 185 B9R1.13 O=C(O)CC1CCCN1 8327AB [1,0,0,0,0,1|0,0,1]=3 186 B9R1.13 O=C(O)CC1CCCO1 1796AB [1,0,0,0,0,1|1,0,1]=4 187 B11R1.20 O=C(O)CN1CCC(=O)CC1 7437AD [0,0,0,0,0,2|2,0,0]=4 188 B11R1.157 O=C(O)CN1CCOC(=O)C1 9536AD [0,0,0,0,0,2|2,0,0]=4