0 B6R0.4 CC(C)SCCN 4012669 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.4 CC(C)SCCN 4089980 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.4 CCCCC(=N)N 4012905 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.4 CCOCC(=N)N 4018504 [0,0,0,0,0,0|4,0,0]=4 4 B6R0.4 CCOCC(=N)N 4088124 [0,0,0,0,0,0|4,0,0]=4 5 B6R0.4 CNCCC(=O)O 4036102 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.4 CNCCC(N)=O 4029061 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.4 COCCC(C)=O 4022132 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.4 CSCCC(=N)N 4042665 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.4 NC(=O)CCCCl 4028442 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.1 C#CCC(=O)O 4035749 [1,0,0,0,0,0|0,0,2]=3 11 B5R0.1 C=C(C)CNN 4045392 [1,0,0,0,0,0|3,0,0]=4 12 B5R0.1 CC(O)CNN 4028962 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.1 CNCC(C)O 4035012 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.1 COCC(=N)N 4018503 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 NC(=O)CCO 4070037 [1,0,0,0,0,0|2,0,0]=3 16 B5R0.1 NCCC(N)=O 4034723 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.2 C#CCCCBr 4079721 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.2 C#CCCCN 4063954 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.2 C=CCCCN 4075680 [1,0,0,0,0,0|1,0,0]=2 20 B5R0.2 C=CCCNC 4110731 [1,0,0,0,0,0|3,0,0]=4 21 B5R0.2 COCCNN 4108243 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.2 NNCCCO 4085333 [1,0,0,0,0,0|1,0,1]=3 23 B7R0.2 CC(CN)CN(C)C 4027503 [0,1,0,0,0,0|3,0,0]=4 24 B7R0.2 CCC(C)CC(=N)N 4012909 [0,1,0,0,0,0|3,0,0]=4 25 B7R0.2 CCC(C)CC(=N)N 4088237 [0,1,0,0,0,0|3,0,0]=4 26 B7R0.2 CCC(C)CC(C)=O 4031282 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.2 CCN(C)CC(=O)O 4026801 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.2 CCN(C)CC(C)=O 4028374 [0,1,0,0,0,0|3,0,0]=4 29 B7R0.2 CCN(C)CC(C)=O 4088950 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.2 CN(C)CC(O)CN 4030423 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.2 CNC(=O)CC(=O)O 4027258 [0,1,0,0,0,0|2,0,1]=4 32 B7R0.2 CNC(C)CC(=O)O 4035495 [0,1,0,0,0,0|2,0,0]=3 33 B7R0.2 CNC(C)CC(N)=O 4043924 [0,1,0,0,0,0|3,0,0]=4 34 B7R0.3 CCC(=O)NCCN 4110359 [0,1,0,0,0,0|2,0,0]=3 35 B7R0.3 CCOCC(=O)NN 4024074 [0,1,0,0,0,0|3,0,0]=4 36 B7R0.3 CCOCC(=O)NN 4089996 [0,1,0,0,0,0|3,0,0]=4 37 B7R0.3 CNC(=O)CCCN 4030090 [0,1,0,0,0,0|1,0,0]=2 38 B7R0.3 CNCCC(=O)NC 4030744 [0,1,0,0,0,0|3,0,0]=4 39 B7R0.3 COCC\C(N)=N/O 4035623 [0,1,0,0,0,0|3,0,0]=4 40 B7R0.4 C=CCSCC(=O)O 4026839 [0,1,0,0,0,0|1,0,1]=3 41 B7R0.4 CC(=O)NCCCO 4032317 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.4 CCCCCC(=N)N 4012907 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.4 CCCCCC(=N)N 4088605 [0,1,0,0,0,0|3,0,0]=4 44 B7R0.4 CCCOCC(=O)O 4020861 [0,1,0,0,0,0|1,0,0]=2 45 B7R0.4 CCCSCC(=O)O 4028731 [0,1,0,0,0,0|1,0,0]=2 46 B7R0.4 CCSCCC(=O)O 4028457 [0,1,0,0,0,0|1,0,0]=2 47 B7R0.5 CC(=O)N(C)CCO 4036108 [0,1,0,0,0,0|3,0,0]=4 48 B7R0.5 CC(CCN)N(C)C 4026896 [0,1,0,0,0,0|3,0,0]=4 49 B7R0.5 CCNC(C)C(N)=O 4030069 [0,1,0,0,0,0|3,0,0]=4 50 B7R0.5 CCNC(C)C(N)=O 4089759 [0,1,0,0,0,0|3,0,0]=4 51 B7R0.5 CCOC(C)C(=O)O 4020873 [0,1,0,0,0,0|2,0,0]=3 52 B7R0.5 CCSC(C)C(=O)O 4028492 [0,1,0,0,0,0|2,0,0]=3 53 B7R0.5 CNCC(C)C(=O)O 4043069 [0,1,0,0,0,0|2,0,0]=3 54 B7R0.6 CC(=O)CCN(C)C 4090669 [0,1,0,0,0,0|3,0,0]=4 55 B7R0.6 CC(=O)CCN(C)C 5108147 [0,1,0,0,0,0|3,0,0]=4 56 B7R0.6 CC(C)CCC(=N)N 4012910 [0,1,0,0,0,0|3,0,0]=4 57 B7R0.6 CC(C)CCC(=N)N 4091144 [0,1,0,0,0,0|3,0,0]=4 58 B7R0.6 CC(C)NCC(=O)O 4028411 [0,1,0,0,0,0|2,0,0]=3 59 B7R0.6 CC(C)OCC(=O)O 4020858 [0,1,0,0,0,0|2,0,0]=3 60 B7R0.6 CC(C)SCC(=O)O 4028613 [0,1,0,0,0,0|2,0,0]=3 61 B7R0.8 CS(=O)(=O)CCCO 4031323 [0,1,0,0,0,0|2,0,1]=4 62 B7R0.8 CS(=O)(=O)NCCN 4029868 [0,1,0,0,0,0|2,0,1]=4 63 B7R1.2 CC1CNC(=O)C1 4026755 [0,0,0,1,0,0|3,0,0]=4 64 B7R1.2 CC1CNC(=O)O1 4043936 [0,0,0,1,0,0|2,0,0]=3 65 B7R1.2 CC1COC(=O)N1 4045335 [0,0,0,1,0,0|3,0,0]=4 66 B7R1.2 CN1CCC(N)C1 4035974 [0,0,0,1,0,0|3,0,0]=4 67 B7R1.2 N[C@@H]1CC[C@H](O)C1 4037758 [0,0,0,1,0,0|1,0,1]=3 68 B7R1.3 O=C1CCCSC1 4021743 [0,0,0,1,0,0|2,0,0]=3 69 B7R1.3 O=C1CNCCN1 4102110 [0,0,0,1,0,0|2,0,0]=3 70 B7R1.3 O=C1NCCCO1 4035958 [0,0,0,1,0,0|2,0,0]=3 71 B7R1.10 CN1CC(CN)C1 4039121 [0,0,0,1,0,0|3,0,0]=4 72 B7R1.14 CC1(C)CCCN1 4020218 [0,0,0,1,0,0|2,0,1]=4 73 B7R1.20 CC(=O)CC1CC1 4002838 [0,0,0,1,0,0|2,0,0]=3 74 B7R1.23 CC1(C)CC1CN 4032113 [0,0,0,1,0,0|2,0,1]=4 75 B7R1.23 NCC1CC1(F)F 4037698 [0,0,0,1,0,0|2,0,1]=4 76 B4R0.1 CC(=O)CN 4035253 [2,0,0,0,0,0|1,0,0]=3 77 B4R0.1 CCC(=N)N 4012617 [2,0,0,0,0,0|2,0,0]=4 78 B4R0.1 CCC(=N)N 4090083 [2,0,0,0,0,0|2,0,0]=4 79 B4R0.2 C=C=CCN 4085485 [2,0,0,0,0,0|0,0,2]=4 80 B4R0.2 CCCNN 4085300 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.1 CCCC(=O)NN 3002586 [1,1,0,0,0,0|1,0,0]=3 82 B6R0.1 CCC\C(N)=N\O 4030621 [1,1,0,0,0,0|1,0,0]=3 83 B6R0.1 CCC\C(N)=N\O 4089955 [1,1,0,0,0,0|1,0,0]=3 84 B6R0.1 CCNC(=O)CBr 4023688 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.1 CNC(=O)CCCl 4027989 [1,1,0,0,0,0|2,0,0]=4 86 B6R0.1 CNC(=O)CCO 4035059 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.1 CNCC(=O)NC 4033340 [1,1,0,0,0,0|2,0,0]=4 88 B6R0.1 COC(=O)CCO 4041011 [1,1,0,0,0,0|1,0,0]=3 89 B6R0.1 COC(C)CCN 4043534 [1,1,0,0,0,0|1,0,1]=4 90 B6R0.1 COC\C(N)=N\O 4043775 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.1 CSC\C(N)=N\O 4042689 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.1 N\C(CCO)=N/O 4044130 [1,1,0,0,0,0|2,0,0]=4 93 B6R0.2 CC(C)CC(=N)N 4012906 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.2 NC(=O)CC(=O)O 4027194 [1,1,0,0,0,0|0,0,1]=3 95 B6R0.3 CNC(C)C(N)=O 4031071 [1,1,0,0,0,0|2,0,0]=4 96 B6R0.3 COC(C)C(=O)O 4020866 [1,1,0,0,0,0|1,0,0]=3 97 B6R0.3 CSC(C)C(=O)O 4034068 [1,1,0,0,0,0|1,0,0]=3 98 B6R0.5 CC(C)(O)CCN 4044047 [1,1,0,0,0,0|1,0,1]=4 99 B6R0.5 CS(=O)(=O)CCN 4030796 [1,1,0,0,0,0|1,0,1]=4 100 B6R0.6 C=CCCCCN 4067494 [1,1,0,0,0,0|1,0,0]=3 101 B6R0.6 C=CCNCCC 4031693 [1,1,0,0,0,0|2,0,0]=4 102 B6R0.6 CCCSCCN 4033597 [1,1,0,0,0,0|1,0,1]=4 103 B6R0.6 CCCSCCN 4089004 [1,1,0,0,0,0|1,0,1]=4 104 B6R0.6 CNCCCOC 4021520 [1,1,0,0,0,0|2,0,0]=4 105 B8R0.2 CCN(C)C(C)C(=O)O 4027525 [0,2,0,0,0,0|2,0,0]=4 106 B8R0.5 CC(=O)CN(C)CCO 4028287 [0,2,0,0,0,0|2,0,0]=4 107 B8R0.5 CCCS(=O)CC(=O)O 4027354 [0,2,0,0,0,0|1,0,0]=3 108 B8R0.5 CN(CCO)CC(=O)O 4027421 [0,2,0,0,0,0|1,0,0]=3 109 B8R0.16 CCN(CC)CC(=O)O 4010142 [0,2,0,0,0,0|2,0,0]=4 110 B8R0.16 COC(CC(=O)O)OC 4049868 [0,2,0,0,0,0|2,0,0]=4 111 B8R0.23 CC(C)N(C)CC(=O)O 4027636 [0,2,0,0,0,0|2,0,0]=4 112 B8R0.23 CC(C)OC(C)C(=O)O 4020867 [0,2,0,0,0,0|2,0,0]=4 113 B8R0.23 CC(CC(=O)O)N(C)C 4027634 [0,2,0,0,0,0|2,0,0]=4 114 B8R0.23 CC(CN(C)C)C(=O)O 4028170 [0,2,0,0,0,0|2,0,0]=4 115 B8R0.23 CN(CC(=O)O)C(N)=O 4029414 [0,2,0,0,0,0|1,0,1]=4 116 B8R0.34 C=CC(C)(C)CC(=O)O 4032003 [0,2,0,0,0,0|1,0,1]=4 117 B8R0.34 CC(C)(CO)CC(=O)[O-] 4066008 [0,2,0,0,0,0|1,0,1]=4 118 B8R0.34 CCS(=O)(=O)CC(=O)O 4027612 [0,2,0,0,0,0|2,0,0]=4 119 B8R0.3 CCCC(N)C(=O)NC 4042706 [0,2,0,0,0,0|2,0,0]=4 120 B8R0.3 CCC[C@@H](N)C(=O)OC 4107426 [0,2,0,0,0,0|1,0,0]=3 121 B8R0.3 COC(=O)[C@@H](N)CSC 4029499 [0,2,0,0,0,0|2,0,0]=4 122 B8R0.8 C=CCSC(C)C(=O)O 4026797 [0,2,0,0,0,0|1,0,1]=4 123 B8R0.8 CC(C)C(=O)NCCN 4027734 [0,2,0,0,0,0|2,0,0]=4 124 B8R0.8 CCCNC(=O)C(=O)O 4027289 [0,2,0,0,0,0|1,0,1]=4 125 B8R0.8 CCCOC(C)C(=O)O 4020872 [0,2,0,0,0,0|1,0,0]=3 126 B8R0.8 CN(C)C(=O)CCCN 4034672 [0,2,0,0,0,0|1,0,0]=3 127 B8R0.9 CCC(=O)NCC(=O)O 4027002 [0,2,0,0,0,0|1,0,1]=4 128 B8R0.9 CCN(C)CCC(=O)O 4027808 [0,2,0,0,0,0|1,0,0]=3 129 B8R0.9 CCN(C)CCC(=O)O 4089689 [0,2,0,0,0,0|1,0,0]=3 130 B8R0.9 CCS(=O)CCC(=O)O 4027513 [0,2,0,0,0,0|1,0,0]=3 131 B8R0.7 C\C=C\CCCC(=O)O 4074621 [0,2,0,0,0,0|1,0,0]=3 132 B8R0.28 CC(C)NCCC(N)=O 4029400 [0,2,0,0,0,0|2,0,0]=4 133 B8R0.28 NC(=O)CCCC(=O)O 4027348 [0,2,0,0,0,0|0,0,0]=2 134 B8R0.28 NC(=O)COCC(=O)O 4026979 [0,2,0,0,0,0|0,0,1]=3 135 B8R0.28 NC(=O)CSCC(=O)O 4029864 [0,2,0,0,0,0|0,0,1]=3 136 B8R0.12 CC(C)(CCN)C(=O)O 4030205 [0,2,0,0,0,0|0,0,0]=2 137 B8R0.12 CCOC(C)(C)C(=O)O 4021501 [0,2,0,0,0,0|2,0,0]=4 138 B8R0.12 COCC(C)(C)C(=O)O 4030901 [0,2,0,0,0,0|2,0,0]=4 139 B8R0.15 CCCC(NC)C(=O)O 4044041 [0,2,0,0,0,0|1,0,0]=3 140 B8R0.29 CC(C)(C)CCC(=O)O 4027662 [0,2,0,0,0,0|1,0,0]=3 141 B8R0.29 CC(C)(N)CCC(=O)O 4020441 [0,2,0,0,0,0|0,0,0]=2 142 B8R0.29 CS(=O)(=O)CCC(=O)O 4043244 [0,2,0,0,0,0|2,0,0]=4 143 B8R0.29 O=C(O)CSC(F)(F)F 4043248 [0,2,0,0,0,0|2,0,0]=4 144 B6R1.5 N[C@H]1C[C@@H](O)C1 4054153 [1,0,0,1,0,0|1,0,1]=4 145 B6R1.5 N[C@H]1C[C@H](O)C1 4046339 [1,0,0,1,0,0|1,0,1]=4 146 B6R1.11 N=C(N)C1CC1 4041549 [1,0,0,1,0,0|2,0,0]=4 147 B6R1.11 N=C(N)C1CC1 4088692 [1,0,0,1,0,0|2,0,0]=4 148 B6R1.1 C1CCONC1 4013260 [1,0,0,1,0,0|0,0,1]=3 149 B6R1.6 NCC1CCC1 4003518 [1,0,0,1,0,0|1,0,1]=4 150 B8R1.1 CC1=NOC(CN)C1 4010754 [0,1,0,1,0,0|1,0,0]=3 151 B8R1.1 CCC1COC(=O)N1 4044759 [0,1,0,1,0,0|2,0,0]=4 152 B8R1.1 NCC1CCC(=O)N1 4110532 [0,1,0,1,0,0|1,0,0]=3 153 B8R1.1 NCC1CNC(=O)C1 4002894 [0,1,0,1,0,0|1,0,0]=3 154 B8R1.1 O=C1CC(CBr)CN1 4076303 [0,1,0,1,0,0|2,0,0]=4 155 B8R1.1 O=C1CC(CO)CN1 4108826 [0,1,0,1,0,0|2,0,0]=4 156 B8R1.1 O=C1CCC(CBr)O1 4085450 [0,1,0,1,0,0|1,0,0]=3 157 B8R1.1 O=C1CCC(CI)N1 4110716 [0,1,0,1,0,0|2,0,0]=4 158 B8R1.4 CC1CCCC(=O)N1 4027532 [0,1,0,1,0,0|2,0,0]=4 159 B8R1.4 CC1COCC(=O)N1 4028237 [0,1,0,1,0,0|2,0,0]=4 160 B8R1.4 C[C@@H]1CNCC(=O)N1 4054334 [0,1,0,1,0,0|2,0,0]=4 161 B8R1.4 C[C@H]1CNCC(=O)N1 4108180 [0,1,0,1,0,0|2,0,0]=4 162 B8R1.4 N[C@@H]1CCC[C@@H](O)C1 4039538 [0,1,0,1,0,0|1,0,1]=4 163 B8R1.4 N[C@H]1CCC[C@@H](O)C1 4037289 [0,1,0,1,0,0|1,0,1]=4 164 B8R1.18 CN1CC(N)CC1=O 4014078 [0,1,0,1,0,0|2,0,0]=4 165 B8R1.34 O=C(O)CC1CCC1 4028895 [0,1,0,1,0,0|1,0,0]=3 166 B8R1.40 N\C(CC1CC1)=N/O 4044756 [0,1,0,1,0,0|2,0,0]=4 167 B8R1.42 CC(=O)CC1(C)CC1 4002837 [0,1,0,1,0,0|2,0,0]=4 168 B8R1.51 CC1(C)CCC(=O)C1 4042132 [0,1,0,1,0,0|2,0,0]=4 169 B8R1.51 NC1CCS(=O)(=O)C1 4100768 [0,1,0,1,0,0|1,0,1]=4 170 B8R1.2 COC1CCCNC1 4002969 [0,1,0,1,0,0|1,0,1]=4 171 B8R1.2 COC1CCCNC1 4087774 [0,1,0,1,0,0|1,0,1]=4 172 B8R1.2 COC1CCCNC1 4088818 [0,1,0,1,0,0|1,0,1]=4 173 B8R1.3 C[C@@H]1CNC(=O)CN1 4082079 [0,1,0,1,0,0|2,0,0]=4 174 B8R1.3 C[C@H]1CNC(=O)CN1 4084192 [0,1,0,1,0,0|2,0,0]=4 175 B8R1.3 O=C1CCC(O)CC1 4029093 [0,1,0,1,0,0|2,0,0]=4 176 B8R1.5 CC1NCCNC1=O 4028234 [0,1,0,1,0,0|2,0,0]=4 177 B8R1.5 CN1CCCNC1=O 4035075 [0,1,0,1,0,0|2,0,0]=4 178 B8R1.5 CN1CCNCC1=O 4102111 [0,1,0,1,0,0|2,0,0]=4 179 B8R1.5 NC1CCCNC1=O 4002400 [0,1,0,1,0,0|1,0,1]=4 180 B8R1.5 O[C@H]1CCNC[C@H]1O 4034770 [0,1,0,1,0,0|1,0,1]=4 181 B8R1.22 O=C1CCNCCN1 4131005 [0,1,0,1,0,0|2,0,0]=4 182 B8R1.22 O=C1CCSCCN1 4036022 [0,1,0,1,0,0|2,0,0]=4 183 B8R1.22 O=C1CNCCCN1 4015468 [0,1,0,1,0,0|1,0,0]=3 184 B8R1.22 O=C1CSCCSC1 4004797 [0,1,0,1,0,0|2,0,0]=4 185 B8R1.22 OC1CCCNCC1 4030734 [0,1,0,1,0,0|1,0,1]=4 186 B8R1.38 NNC(=O)C1CCC1 4032586 [0,1,0,1,0,0|2,0,0]=4 187 B8R1.50 CN1CCC(N)C1=O 4019955 [0,1,0,1,0,0|2,0,0]=4 188 B8R1.50 N[C@@H]1CC[C@@H](O)[C@@H]1O 4059624 [0,1,0,1,0,0|0,0,2]=4 189 B8R1.50 N[C@@H]1CC[C@@H](O)[C@H]1O 4058999 [0,1,0,1,0,0|0,0,2]=4 190 B8R1.52 CC1(CO)CCCN1 4040826 [0,1,0,1,0,0|1,0,1]=4 191 B8R1.6 NCC[C@H]1C[C@@H](O)C1 4078254 [0,1,0,1,0,0|1,0,1]=4 192 B8R1.7 CC(=O)C1CCCC1 4031395 [0,1,0,1,0,0|2,0,0]=4 193 B8R1.7 CC(=O)C1CCCO1 4075977 [0,1,0,1,0,0|2,0,0]=4 194 B8R1.7 O=C(O)C1CCCS1 4045536 [0,1,0,1,0,0|1,0,0]=3 195 B8R1.35 O=C(O)C#CC1CC1 5118948 [0,1,0,1,0,0|1,0,1]=4 196 B8R1.72 CC1(O)CCCNC1 4016060 [0,1,0,1,0,0|1,0,1]=4 197 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 4079353 [0,1,0,1,0,0|1,0,0]=3 198 B8R1.23 O=C1CC(C(=O)O)C1 4036673 [0,1,0,1,0,0|1,0,1]=4 199 B8R1.78 CC1(C(=O)O)CNC1 4067484 [0,1,0,1,0,0|2,0,0]=4 200 B8R1.77 CC1(C)CC1C(=O)O 4031328 [0,1,0,1,0,0|1,0,0]=3