0 B7R1.2 CC1=NN=C(N)O1 4013100 [0,0,0,0,0,0|3,0,1]=4 1 B7R1.2 CC1=NN=C(O)O1 4040622 [0,0,0,0,0,0|2,0,2]=4 2 B7R1.2 CC1=NN=C(S)O1 4110496 [0,0,0,0,0,0|2,1,1]=4 3 B7R1.2 CC1CNC(=O)C1 4026755 [0,0,0,0,0,0|2,0,0]=2 4 B7R1.2 CC1CNC(=O)O1 4043936 [0,0,0,0,0,0|1,0,0]=1 5 B7R1.2 CC1COC(=O)N1 4045335 [0,0,0,0,0,0|2,0,0]=2 6 B7R1.2 CN1CCC(N)C1 4035974 [0,0,0,0,0,0|3,0,1]=4 7 B7R1.2 N[C@@H]1CC[C@H](O)C1 4037758 [0,0,0,0,0,0|2,0,2]=4 8 B6R1.2 CC1CNOC1 4040895 [1,0,0,0,0,0|3,0,0]=4 9 B6R1.2 NC1CCOC1 4003522 [1,0,0,0,0,0|3,0,0]=4 10 B8R1.1 CCC1COC(=O)N1 4044759 [0,1,0,0,0,0|2,0,0]=3 11 B8R1.1 CN1CCC(CBr)C1 4044199 [0,1,0,0,0,0|3,0,0]=4 12 B8R1.1 CN1CCC(CCl)C1 4018173 [0,1,0,0,0,0|3,0,0]=4 13 B8R1.1 CN1CCC(CN)C1 4003800 [0,1,0,0,0,0|3,0,0]=4 14 B8R1.1 CN1CCC(CO)C1 4003799 [0,1,0,0,0,0|3,0,0]=4 15 B8R1.1 NC1=NCC(CO)S1 4004234 [0,1,0,0,0,0|2,1,0]=4 16 B8R1.1 NC1=NCC(CO)S1 4090676 [0,1,0,0,0,0|2,1,0]=4 17 B8R1.1 NCC1CCC(=O)N1 4110532 [0,1,0,0,0,0|1,0,0]=2 18 B8R1.1 NCC1CNC(=O)C1 4002894 [0,1,0,0,0,0|2,0,0]=3 19 B8R1.1 O=C1CC(CBr)CN1 4076303 [0,1,0,0,0,0|2,0,0]=3 20 B8R1.1 O=C1CC(CO)CN1 4108826 [0,1,0,0,0,0|2,0,0]=3 21 B8R1.1 O=C1CCC(CBr)O1 4085450 [0,1,0,0,0,0|0,0,0]=1 22 B8R1.1 O=C1CCC(CI)N1 4110716 [0,1,0,0,0,0|1,0,0]=2 23 B8R1.18 CC1=C(C)OC(=O)N1 4044048 [0,1,0,0,0,0|1,0,2]=4 24 B8R1.18 CN1CC(N)CC1=O 4014078 [0,1,0,0,0,0|3,0,0]=4 25 B8R1.51 CC1(C)CCC(=O)C1 4042132 [0,1,0,0,0,0|1,0,0]=2 26 B8R1.51 CC1(C)CNC(=O)C1 4026748 [0,1,0,0,0,0|2,0,0]=3 27 B8R1.51 CC1(C)COC(=O)C1 4108200 [0,1,0,0,0,0|2,0,0]=3 28 B8R1.51 CC1(C)COC(=O)N1 4044911 [0,1,0,0,0,0|2,0,0]=3 29 B8R1.51 CC1CCC(C)(C)N1 4108245 [0,1,0,0,0,0|2,0,1]=4 30 B8R1.51 NC1CCS(=O)(=O)C1 4100768 [0,1,0,0,0,0|3,0,0]=4 31 B8R1.51 O=C1CCS(=O)(=O)C1 4021927 [0,1,0,0,0,0|3,0,0]=4 32 B8R1.51 O=S1(=O)CCC(Br)C1 4011807 [0,1,0,0,0,0|3,0,0]=4 33 B8R1.51 O=S1(=O)CCC(I)C1 4045423 [0,1,0,0,0,0|3,0,0]=4 34 B8R1.51 O=S1(=O)CCC(O)C1 4030368 [0,1,0,0,0,0|3,0,0]=4 35 B8R1.51 O=S1(=O)CCC(S)C1 4003969 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.1 CCC(C)CCN 4015078 [0,0,1,0,0,0|2,0,1]=4 37 B6R0.1 CCCC(=O)NN 3002586 [0,0,1,0,0,0|3,0,0]=4 38 B6R0.1 CCCC(N)CC 4028240 [0,0,1,0,0,0|2,0,1]=4 39 B6R0.1 CCCC(N)CC 4088911 [0,0,1,0,0,0|2,0,1]=4 40 B6R0.1 CCNC(=O)CBr 4023688 [0,0,1,0,0,0|2,0,0]=3 41 B6R0.1 CCNC(C)CC 4024881 [0,0,1,0,0,0|2,0,1]=4 42 B6R0.1 CCNC(C)CC 4089770 [0,0,1,0,0,0|2,0,1]=4 43 B6R0.1 CCOC(C)CN 4029821 [0,0,1,0,0,0|2,0,1]=4 44 B6R0.1 CNC(=O)CCCl 4027989 [0,0,1,0,0,0|3,0,0]=4 45 B6R0.1 CNC(=O)CCO 4035059 [0,0,1,0,0,0|3,0,0]=4 46 B6R0.1 CNCC(=O)NC 4033340 [0,0,1,0,0,0|3,0,0]=4 47 B6R0.1 COC(=O)CCO 4041011 [0,0,1,0,0,0|3,0,0]=4 48 B6R0.2 CC(C)CC(=N)N 4012906 [0,0,1,0,0,0|3,0,0]=4 49 B6R0.4 C=CCNC(C)C 4026873 [0,0,1,0,0,0|3,0,0]=4 50 B6R0.4 C=CCNC(C)C 4090944 [0,0,1,0,0,0|3,0,0]=4 51 B6R0.4 CCCCC(=N)N 4012905 [0,0,1,0,0,0|2,0,0]=3 52 B6R0.4 CCOCC(=N)N 4018504 [0,0,1,0,0,0|3,0,0]=4 53 B6R0.4 CCOCC(=N)N 4088124 [0,0,1,0,0,0|3,0,0]=4 54 B6R0.4 CNCCC(=O)O 4036102 [0,0,1,0,0,0|1,0,0]=2 55 B6R0.4 CNCCC(N)=O 4029061 [0,0,1,0,0,0|2,0,0]=3 56 B6R0.4 COCCC(C)=O 4022132 [0,0,1,0,0,0|2,0,0]=3 57 B6R0.4 CSCCC(=N)N 4042665 [0,0,1,0,0,0|3,0,0]=4 58 B6R0.4 NC(=O)CCCCl 4028442 [0,0,1,0,0,0|2,0,0]=3 59 B8R2.34 C1CC2CC1CN2 4100721 [0,0,0,1,0,0|2,0,1]=4 60 B8R2.34 C1CC2CCC1N2 4021192 [0,0,0,1,0,0|2,0,1]=4 61 B8R1.3 CC1=NNC(=O)CC1 3003063 [0,0,0,0,0,1|1,0,1]=3 62 B8R1.3 C[C@@H]1CNC(=O)CN1 4082079 [0,0,0,0,0,1|2,0,0]=3 63 B8R1.3 C[C@H]1CNC(=O)CN1 4084192 [0,0,0,0,0,1|2,0,0]=3 64 B8R1.3 O=C1CCC(O)CC1 4029093 [0,0,0,0,0,1|2,0,0]=3 65 B8R1.3 O=C1NCC(O)CN1 4044966 [0,0,0,0,0,1|3,0,0]=4 66 B8R1.4 CC1CCCC(=O)N1 4027532 [0,0,0,0,0,1|1,0,0]=2 67 B8R1.4 CC1CN(C)CCN1 4050805 [0,0,0,0,0,1|3,0,0]=4 68 B8R1.4 CC1COCC(=O)N1 4028237 [0,0,0,0,0,1|1,0,0]=2 69 B8R1.4 CN1CCC=C(Br)C1 4108273 [0,0,0,0,0,1|3,0,0]=4 70 B8R1.4 C[C@@H]1CN(C)CCN1 4066708 [0,0,0,0,0,1|3,0,0]=4 71 B8R1.4 C[C@@H]1CNCC(=O)N1 4054334 [0,0,0,0,0,1|1,0,0]=2 72 B8R1.4 C[C@H]1CN(C)CCN1 4004800 [0,0,0,0,0,1|3,0,0]=4 73 B8R1.4 C[C@H]1CNCC(=O)N1 4108180 [0,0,0,0,0,1|1,0,0]=2 74 B8R1.4 O=C1CNCC(=O)N1 4041602 [0,0,0,0,0,1|2,0,1]=4 75 B8R1.4 O=C1COCC(=O)N1 4045755 [0,0,0,0,0,1|2,0,1]=4 76 B5R0.1 C#CCC(=O)O 4035749 [1,0,1,0,0,0|0,0,2]=4 77 B5R0.1 CC(N)CCO 4027026 [1,0,1,0,0,0|1,0,1]=4 78 B5R0.1 CC(O)CNN 4028962 [1,0,1,0,0,0|2,0,0]=4 79 B5R0.1 CNCC(C)O 4035012 [1,0,1,0,0,0|1,0,1]=4 80 B5R0.1 NC(=O)CCO 4070037 [1,0,1,0,0,0|2,0,0]=4 81 B5R0.1 NCCC(N)=O 4034723 [1,0,1,0,0,0|2,0,0]=4 82 B5R0.2 C=CCCCN 4075680 [1,0,1,0,0,0|2,0,0]=4 83 B5R0.2 C=CCCNC 4110731 [1,0,1,0,0,0|2,0,0]=4 84 B5R0.2 NNCCCO 4085333 [1,0,1,0,0,0|2,0,0]=4 85 B5R0.3 CNC(=O)CBr 4023689 [1,0,1,0,0,0|2,0,0]=4 86 B5R0.3 CNC(=O)CCl 4031514 [1,0,1,0,0,0|2,0,0]=4 87 B5R0.3 CNC(=O)CN 4030580 [1,0,1,0,0,0|2,0,0]=4 88 B5R0.3 CNC(=O)CO 4032781 [1,0,1,0,0,0|2,0,0]=4 89 B5R0.3 COC(C)CN 4031070 [1,0,1,0,0,0|1,0,1]=4 90 B5R0.3 COC(C)CO 4045600 [1,0,1,0,0,0|1,0,1]=4 91 B5R1.1 C1CNOC1 4013261 [2,0,0,0,0,0|1,0,0]=3 92 B7R0.2 CC(C)NC(=O)CBr 4023681 [0,1,1,0,0,0|2,0,0]=4 93 B7R0.2 CC(C)NC(=O)CN 4030242 [0,1,1,0,0,0|2,0,0]=4 94 B7R0.2 CC(C)NC(=O)CN 4091078 [0,1,1,0,0,0|2,0,0]=4 95 B7R0.2 CCC(C)CC(=N)N 4012909 [0,1,1,0,0,0|2,0,0]=4 96 B7R0.2 CCC(C)CC(=N)N 4088237 [0,1,1,0,0,0|2,0,0]=4 97 B7R0.2 CCC(C)CC(C)=O 4031282 [0,1,1,0,0,0|1,0,0]=3 98 B7R0.2 CCN(C)CC(=O)O 4026801 [0,1,1,0,0,0|2,0,0]=4 99 B7R0.2 CCN(C)CC(C)=O 4028374 [0,1,1,0,0,0|2,0,0]=4 100 B7R0.2 CCN(C)CC(C)=O 4088950 [0,1,1,0,0,0|2,0,0]=4 101 B7R0.2 CNC(C)CC(=O)O 4035495 [0,1,1,0,0,0|2,0,0]=4 102 B7R0.2 CNC(C)CC(N)=O 4043924 [0,1,1,0,0,0|2,0,0]=4 103 B7R0.3 CCC(=O)NCCN 4110359 [0,1,1,0,0,0|1,0,0]=3 104 B7R0.3 CCOCC(=O)NN 4024074 [0,1,1,0,0,0|2,0,0]=4 105 B7R0.3 CCOCC(=O)NN 4089996 [0,1,1,0,0,0|2,0,0]=4 106 B7R0.3 CNC(=O)CCCN 4030090 [0,1,1,0,0,0|2,0,0]=4 107 B7R0.3 CNCCC(=O)NC 4030744 [0,1,1,0,0,0|2,0,0]=4 108 B7R0.5 CCNC(=O)C(C)Cl 4028638 [0,1,1,0,0,0|1,0,0]=3 109 B7R0.7 CCNC(=O)CCCl 4027744 [0,1,1,0,0,0|1,0,0]=3 110 B7R0.7 CCOC(=O)CCO 4040900 [0,1,1,0,0,0|0,0,0]=2 111 B7R0.7 CCOC(C)CNC 4030660 [0,1,1,0,0,0|1,0,1]=4 112 B7R0.10 CCC(N)C(=O)NC 4033837 [0,1,1,0,0,0|2,0,0]=4 113 B7R0.10 CCN(C)C(=O)CCl 4027839 [0,1,1,0,0,0|2,0,0]=4 114 B7R0.12 CCOC(CC)CN 4031082 [0,1,1,0,0,0|1,0,1]=4 115 B7R0.12 CCOC(CC)CN 4091080 [0,1,1,0,0,0|1,0,1]=4 116 B7R0.16 CC(=O)C(=O)N(C)C 4051999 [0,1,1,0,0,0|2,0,0]=4 117 B7R0.4 C=CCNCC(C)C 4029119 [0,1,1,0,0,0|2,0,0]=4 118 B7R0.4 C=CCSCC(=O)O 4026839 [0,1,1,0,0,0|0,0,2]=4 119 B7R0.4 CC(=O)NCCCO 4032317 [0,1,1,0,0,0|2,0,0]=4 120 B7R0.4 CCCCCC(=N)N 4012907 [0,1,1,0,0,0|2,0,0]=4 121 B7R0.4 CCCCCC(=N)N 4088605 [0,1,1,0,0,0|2,0,0]=4 122 B7R0.4 CCCOCC(=O)O 4020861 [0,1,1,0,0,0|0,0,0]=2 123 B7R0.4 CCCSCC(=O)O 4028731 [0,1,1,0,0,0|0,0,0]=2 124 B7R0.4 CCSCCC(=O)O 4028457 [0,1,1,0,0,0|0,0,0]=2 125 B7R0.6 CC(=O)CCN(C)C 4090669 [0,1,1,0,0,0|2,0,0]=4 126 B7R0.6 CC(=O)CCN(C)C 5108147 [0,1,1,0,0,0|2,0,0]=4 127 B7R0.6 CC(C)CCC(=N)N 4012910 [0,1,1,0,0,0|2,0,0]=4 128 B7R0.6 CC(C)CCC(=N)N 4091144 [0,1,1,0,0,0|2,0,0]=4 129 B7R0.6 CC(C)NCC(=O)O 4028411 [0,1,1,0,0,0|1,0,0]=3 130 B7R0.6 CC(C)OCC(=O)O 4020858 [0,1,1,0,0,0|1,0,0]=3 131 B7R0.6 CC(C)SCC(=O)O 4028613 [0,1,1,0,0,0|1,0,0]=3 132 B7R0.8 CNCCC(C)(C)O 4021555 [0,1,1,0,0,0|2,0,0]=4 133 B7R1.1 BrCC1CCOC1 4037584 [1,1,0,0,0,0|2,0,0]=4 134 B7R1.1 CCC1C=CCN1 4030606 [1,1,0,0,0,0|2,0,0]=4 135 B7R1.1 CCC1CCNC1 4018760 [1,1,0,0,0,0|2,0,0]=4 136 B7R1.1 COC1CCNC1 4029717 [1,1,0,0,0,0|2,0,0]=4 137 B7R1.1 NCC1CCCC1 4018103 [1,1,0,0,0,0|1,0,1]=4 138 B7R1.1 NCC1CCCC1 4110554 [1,1,0,0,0,0|1,0,1]=4 139 B7R1.1 NCC1CCOC1 4037969 [1,1,0,0,0,0|2,0,0]=4 140 B7R1.1 OCC1C=CCN1 4029232 [1,1,0,0,0,0|2,0,0]=4 141 B7R1.1 OCC1CCNC1 4003674 [1,1,0,0,0,0|2,0,0]=4 142 B7R1.4 NC1CCNC1=O 4110613 [1,1,0,0,0,0|1,0,0]=3 143 B7R1.14 CC1(C)CCCN1 4020218 [1,1,0,0,0,0|1,0,1]=4 144 B7R1.14 CC1(C)CCNC1 4018853 [1,1,0,0,0,0|2,0,0]=4 145 B7R1.14 CC1(N)CCCC1 4017355 [1,1,0,0,0,0|1,0,1]=4 146 B9R1.1 CC1=CCC(CO)CC1 4031964 [0,1,0,0,0,1|2,0,0]=4 147 B9R1.10 CC1(C)CCC(=O)NC1 4036246 [0,1,0,0,0,1|1,0,0]=3 148 B9R1.69 CC1CNC(=O)N(C)C1 4041052 [0,1,0,0,0,1|2,0,0]=4 149 B9R1.69 CN1CCC(=O)NC1=O 4045714 [0,1,0,0,0,1|2,0,0]=4 150 B9R1.2 CCC1COCC(=O)N1 4027565 [0,1,0,0,0,1|1,0,0]=3 151 B9R1.2 CCN1CCNC(=O)C1 4044495 [0,1,0,0,0,1|2,0,0]=4 152 B9R1.2 CC[C@H]1CNC[C@@H](C)O1 4109689 [0,1,0,0,0,1|1,0,1]=4 153 B9R1.3 C[C@@H]1CNCC(=O)N1C 4067271 [0,1,0,0,0,1|1,0,0]=3 154 B9R1.3 C[C@H]1CNCC(=O)N1C 4051612 [0,1,0,0,0,1|1,0,0]=3 155 B9R1.7 CNCC1CCC(=O)N1 4111539 [0,2,0,0,0,0|1,0,0]=3 156 B9R1.7 N#CC[C@H]1CCC(=O)N1 4067809 [0,2,0,0,0,0|1,0,0]=3 157 B9R1.23 CN1CC(CBr)CC1=O 4072621 [0,2,0,0,0,0|2,0,0]=4 158 B9R1.23 CN1CC(CN)CC1=O 4003814 [0,2,0,0,0,0|2,0,0]=4 159 B9R1.23 CN1CC(CO)CC1=O 4003813 [0,2,0,0,0,0|2,0,0]=4 160 B9R1.35 CC(C)N1CCC(=O)C1 4085392 [0,2,0,0,0,0|2,0,0]=4 161 B9R1.125 CC1(C#N)CCC(=O)N1 4033415 [0,2,0,0,0,0|1,0,0]=3 162 B9R1.132 CN1C(=O)CCC1CI 4110721 [0,2,0,0,0,0|1,0,0]=3 163 B9R1.132 CN1C(=O)CCC1CN 4110762 [0,2,0,0,0,0|1,0,0]=3 164 B9R1.133 CNC1CCS(=O)(=O)C1 4100782 [0,2,0,0,0,0|2,0,0]=4 165 B9R1.133 NCC1CCS(=O)(=O)C1 4003122 [0,2,0,0,0,0|2,0,0]=4 166 B9R1.133 O=S1(=O)CCC(CCl)C1 4011809 [0,2,0,0,0,0|2,0,0]=4 167 B9R1.133 O=S1(=O)CCC(CO)C1 4011810 [0,2,0,0,0,0|2,0,0]=4 168 B9R1.36 CC1CC(C)(C)NC1=O 4044997 [0,2,0,0,0,0|1,0,0]=3 169 B9R1.38 CC1CC(=O)NC1(C)C 4044938 [0,2,0,0,0,0|1,0,0]=3 170 B9R1.146 CC1(N)CCS(=O)(=O)C1 4100780 [0,2,0,0,0,0|2,0,0]=4 171 B7R1.3 O=C1CCCSC1 4021743 [0,0,1,1,0,0|2,0,0]=4 172 B7R1.3 O=C1CNCCN1 4102110 [0,0,1,1,0,0|2,0,0]=4 173 B7R1.3 O=C1NCCCO1 4035958 [0,0,1,1,0,0|1,0,0]=3 174 B7R1.20 CC(=O)CC1CC1 4002838 [0,0,1,1,0,0|1,0,0]=3 175 B5R0.5 CC(C)C(=N)N 4034735 [0,0,1,0,1,0|2,0,0]=4 176 B5R0.5 CC(C)C(=N)N 4088764 [0,0,1,0,1,0|2,0,0]=4 177 B5R1.2 CC1CCN1 4040985 [1,0,0,0,1,0|1,0,0]=3 178 B5R1.2 OC1CCC1 4034696 [1,0,0,0,1,0|0,0,2]=4 179 B9R1.49 CC1CCNC(=O)CC1 4041565 [0,0,0,0,0,2|1,0,0]=3 180 B9R1.49 CC1CNC(=O)CCN1 4017913 [0,0,0,0,0,2|1,0,0]=3 181 B9R1.48 CC1CCCCC(=O)N1 4085312 [0,0,0,0,0,2|1,0,0]=3