0 B6R0.1 CCCC(=O)NN 9684 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 CCOC(=O)C=O 6826 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.1 CCOC(=O)CN 10010 [0,0,0,0,0,0|3,0,1]=4 3 B7R1.1 c1cc(oc1)C=O F0018 [0,0,0,1,0,0|1,0,2]=4 4 B7R1.1 c1cc(sc1)C=O T0002 [0,0,0,1,0,0|1,0,2]=4 5 B7R1.2 CC1=CC(=NN1)C 10496 [0,0,0,1,0,0|2,0,1]=4 6 B7R1.2 CC1=CC(=NO1)C 9870 [0,0,0,1,0,0|1,0,2]=4 7 B7R1.2 CC1=CSC(=N1)C 6124 [0,0,0,1,0,0|1,1,1]=4 8 B7R1.2 Cc1cc(n[nH]1)C D0196 [0,0,0,1,0,0|2,0,1]=4 9 B7R1.2 Cc1csc(n1)C D0198 [0,0,0,1,0,0|1,1,1]=4 10 B7R1.3 CC1=CN=CC=C1 8633 [0,0,0,1,0,0|1,0,2]=4 11 B7R1.4 CC1=C(SC=C1)Br 5664 [0,0,0,1,0,0|2,0,1]=4 12 B7R1.4 CC1C(=O)CCO1 10277 [0,0,0,1,0,0|1,0,1]=3 13 B7R1.4 CN1CCCC1=O 5092 [0,0,0,1,0,0|1,0,1]=3 14 B7R1.4 CN1CCCC1=O M0011 [0,0,0,1,0,0|1,0,1]=3 15 B4R0.1 C(C(=O)N)Br 9173 [2,0,0,0,0,0|2,0,0]=4 16 B4R0.1 C(C(=O)N)Cl 6815 [2,0,0,0,0,0|2,0,0]=4 17 B4R0.1 C(C(=O)N)N 5258 [2,0,0,0,0,0|2,0,0]=4 18 B4R0.1 C(C(=O)O)Cl 8290 [2,0,0,0,0,0|2,0,0]=4 19 B4R0.1 C(C(=O)O)O G0026 [2,0,0,0,0,0|2,0,0]=4 20 B4R0.1 CCC(=O)N 8889 [2,0,0,0,0,0|1,0,0]=3 21 B4R0.1 CCS(=O)[O-] 8969 [2,0,0,0,0,0|2,0,0]=4 22 B4R0.2 C=CCCBr 5697 [2,0,0,0,0,0|1,0,1]=4 23 B6R0.2 CC(=CC(=O)O)C 9276 [1,1,0,0,0,0|1,0,1]=4 24 B6R0.4 C(CC(=O)O)CN 6222 [1,1,0,0,0,0|1,0,1]=4 25 B6R0.4 CCCCC(=O)C 9447 [1,1,0,0,0,0|0,0,1]=3 26 B6R1.2 C1CC(=O)C=C1 9804 [1,0,0,1,0,0|0,0,1]=3 27 B6R1.2 C1CC(=O)NC1 P0006 [1,0,0,1,0,0|1,0,0]=3 28 B6R1.2 C1CC(=O)OC1 8838 [1,0,0,1,0,0|1,0,0]=3 29 B6R1.2 C1CCC(=O)C1 9600 [1,0,0,1,0,0|0,0,1]=3 30 B6R1.2 C1CNC(=O)N1 6785 [1,0,0,1,0,0|2,0,0]=4 31 B6R1.1 C1CC=COC1 6859 [1,0,0,1,0,0|0,0,2]=4 32 B8R1.1 CN1C=C(C=N1)C=O 8131 [0,1,0,1,0,0|1,0,1]=4 33 B8R1.4 C1CC(=CC(=O)C1)N 8165 [0,1,0,1,0,0|1,0,1]=4 34 B8R1.4 C1CC(=O)CC(=O)C1 10153 [0,1,0,1,0,0|1,0,1]=4 35 B8R1.4 C1CNC(=O)CC1=O 9532 [0,1,0,1,0,0|2,0,0]=4 36 B8R1.50 C1CC(=O)N(C1=O)Cl 10062 [0,1,0,1,0,0|2,0,0]=4 37 B8R1.50 C1CC(=O)N(C1=O)I 9964 [0,1,0,1,0,0|2,0,0]=4 38 B8R1.50 CN1CCN(C1=O)C 6841 [0,1,0,1,0,0|1,0,1]=4 39 B8R1.7 C1CC(NC1)C(=O)O 9203 [0,1,0,1,0,0|1,0,1]=4 40 B8R1.7 C1CCC(C1)C(=O)O 8636 [0,1,0,1,0,0|0,0,2]=4 41 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)[O-] 9557 [0,1,0,1,0,0|1,0,1]=4