0 B6R0.2 CC(C)CC(=N)N 4012906 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.2 NC(=O)CC(=O)O 4027194 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.2 NC(N)=C[N+](=O)[O-] 4036725 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 C#CCC(=O)O 4035749 [1,0,0,0,0,0|0,0,3]=4 4 B7R0.2 CC(C)CC(=O)NN 3014977 [0,1,0,0,0,0|1,0,2]=4 5 B7R0.2 CC(C)CC(=O)NN 4032888 [0,1,0,0,0,0|1,0,2]=4 6 B7R0.2 CC(C)NC(=O)CBr 4023681 [0,1,0,0,0,0|2,0,1]=4 7 B7R0.2 CC(C)NC(=O)CN 4030242 [0,1,0,0,0,0|2,0,1]=4 8 B7R0.2 CC(C)NC(=O)CN 4091078 [0,1,0,0,0,0|2,0,1]=4 9 B7R0.2 CCC(C)CC(C)=O 4031282 [0,1,0,0,0,0|1,0,2]=4 10 B7R0.2 CCN(C)CC(=O)O 4026801 [0,1,0,0,0,0|1,0,1]=3 11 B7R0.2 CCN(C)CC(C)=O 4028374 [0,1,0,0,0,0|2,0,1]=4 12 B7R0.2 CCN(C)CC(C)=O 4088950 [0,1,0,0,0,0|2,0,1]=4 13 B7R0.2 CN(C)C\C(N)=N\O 4033703 [0,1,0,0,0,0|2,0,1]=4 14 B7R0.2 CNC(=O)CC(=O)O 4027258 [0,1,0,0,0,0|1,0,1]=3 15 B7R0.2 CNC(C)CC(=O)O 4035495 [0,1,0,0,0,0|0,0,2]=3 16 B7R0.2 CNC(C)CC(N)=O 4043924 [0,1,0,0,0,0|1,0,2]=4 17 B7R0.2 COC(=O)CC(=N)N 4042869 [0,1,0,0,0,0|2,0,1]=4 18 B7R0.16 CC(=O)C(=O)N(C)C 4051999 [0,1,0,0,0,0|2,0,0]=3 19 B7R0.16 CC(C(=O)O)N(C)C 4028231 [0,1,0,0,0,0|1,0,1]=3 20 B7R0.16 CC(O)C(=O)N(C)C 4035486 [0,1,0,0,0,0|2,0,1]=4 21 B7R1.2 CC1=NN=C(O)N1 4045236 [0,0,0,1,0,0|3,0,0]=4 22 B7R1.2 CC1=NN=C(O)O1 4040622 [0,0,0,1,0,0|3,0,0]=4 23 B7R1.2 CC1=NN=C(O)S1 4044931 [0,0,0,1,0,0|3,0,0]=4 24 B7R1.2 CC1=NNC(Br)=C1 4074511 [0,0,0,1,0,0|3,0,0]=4 25 B7R1.2 CC1=NNC(Cl)=C1 4029847 [0,0,0,1,0,0|3,0,0]=4 26 B7R1.2 CC1=NOC(N)=N1 4035358 [0,0,0,1,0,0|3,0,0]=4 27 B7R1.2 CC1=NOC(O)=N1 4043027 [0,0,0,1,0,0|2,0,1]=4 28 B7R1.2 CC1CNC(=O)C1 4026755 [0,0,0,1,0,0|1,0,2]=4 29 B7R1.2 CC1CNC(=O)O1 4043936 [0,0,0,1,0,0|2,0,1]=4 30 B7R1.2 CC1COC(=O)N1 4045335 [0,0,0,1,0,0|1,0,1]=3 31 B7R1.2 NC1=CC(O)=NO1 4085320 [0,0,0,1,0,0|3,0,0]=4 32 B7R1.20 CC(=O)CC1CC1 4002838 [0,0,0,1,0,0|1,0,2]=4 33 B5R0.5 CC(C)C(=N)N 4034735 [0,0,0,0,1,0|2,0,1]=4 34 B5R0.5 CC(C)C(=N)N 4088764 [0,0,0,0,1,0|2,0,1]=4 35 B7R0.6 CC(=O)CCN(C)C 4090669 [0,0,0,0,0,1|2,0,1]=4 36 B7R0.6 CC(=O)CCN(C)C 5108147 [0,0,0,0,0,1|2,0,1]=4 37 B7R0.6 CC(C)NCC(=O)O 4028411 [0,0,0,0,0,1|0,0,2]=3 38 B7R0.6 CC(C)OCC(=O)O 4020858 [0,0,0,0,0,1|0,0,2]=3 39 B7R0.6 CC(C)SCC(=O)O 4028613 [0,0,0,0,0,1|0,0,2]=3 40 B6R0.3 CC(C)\C(N)=N\O 4031815 [1,1,0,0,0,0|1,0,1]=4 41 B6R0.3 CN(C)C(=O)CO 4033769 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.3 COC(C)C(=O)O 4020866 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.3 CSC(C)C(=O)O 4034068 [1,1,0,0,0,0|1,0,1]=4 44 B6R0.4 CNCCC(=O)O 4036102 [1,1,0,0,0,0|0,0,2]=4 45 B6R0.7 CC(C)(N)C(N)=O 4029572 [0,1,0,0,1,0|1,0,1]=4 46 B8R0.9 CCC(=O)NCC(=O)O 4027002 [0,1,0,0,0,1|1,0,1]=4 47 B8R0.9 CCN(C)CCC(=O)O 4027808 [0,1,0,0,0,1|1,0,1]=4 48 B8R0.9 CCN(C)CCC(=O)O 4089689 [0,1,0,0,0,1|1,0,1]=4 49 B8R0.23 CC(=O)CC(=O)C(C)C 4036300 [0,1,0,0,0,1|1,0,1]=4 50 B8R0.23 CC(C)N(C)CC(=O)O 4027636 [0,1,0,0,0,1|0,0,2]=4 51 B8R0.23 CC(C)NC(=O)C(=O)O 4030323 [0,1,0,0,0,1|0,0,1]=3 52 B8R0.23 CC(C)OC(C)C(=O)O 4020867 [0,1,0,0,0,1|0,0,2]=4 53 B8R0.23 CC(CC(=O)O)N(C)C 4027634 [0,1,0,0,0,1|1,0,1]=4 54 B8R0.23 CC(CN(C)C)C(=O)O 4028170 [0,1,0,0,0,1|1,0,1]=4 55 B8R0.29 CC(C)(C)CCC(=O)O 4027662 [0,1,0,0,0,1|0,0,2]=4 56 B8R0.29 CC(C)(N)CCC(=O)O 4020441 [0,1,0,0,0,1|0,0,2]=4 57 B8R0.29 CC(C)(O)C#CC(=O)O 5858379 [0,1,0,0,0,1|0,0,2]=4 58 B8R0.2 CCN(C)C(C)C(=O)O 4027525 [0,2,0,0,0,0|1,0,1]=4 59 B8R0.2 CN(C)C(=O)\C(N)=N/O 4045736 [0,2,0,0,0,0|2,0,0]=4 60 B8R0.5 CN(CCO)CC(=O)O 4027421 [0,2,0,0,0,0|1,0,1]=4 61 B8R0.5 COCC(=O)CC(C)=O 4036230 [0,2,0,0,0,0|1,0,1]=4 62 B8R0.16 CCN(CC)CC(=O)O 4010142 [0,2,0,0,0,0|1,0,1]=4 63 B8R0.16 COC(CC(=O)O)OC 4049868 [0,2,0,0,0,0|0,0,2]=4 64 B8R0.34 C=CC(C)(C)CC(=O)O 4032003 [0,2,0,0,0,0|0,0,2]=4 65 B8R0.18 CCC(C(=O)O)N(C)C 4028086 [0,2,0,0,0,0|1,0,1]=4 66 B8R0.37 C=C(C)C(C)(C)C(=O)O 4041350 [0,2,0,0,0,0|0,0,2]=4 67 B6R1.2 NC1=NOC=C1 4034713 [1,0,0,1,0,0|2,0,0]=4 68 B8R1.3 CC1=CN=C(O)N=C1 4044366 [0,0,0,1,0,1|1,0,1]=4 69 B8R1.3 CC1=NNC(=O)CC1 3003063 [0,0,0,1,0,1|2,0,0]=4 70 B8R1.23 O=C1CC(C(=O)O)C1 4036673 [0,0,0,1,0,1|1,0,1]=4 71 B8R1.35 O=C(O)C#CC1CC1 5118948 [0,0,0,1,0,1|0,0,2]=4 72 B8R1.77 CC1(C)CC1C(=O)O 4031328 [0,0,0,1,0,1|0,0,2]=4 73 B8R1.1 CC1=CC(C=O)=NN1 4002200 [0,1,0,1,0,0|2,0,0]=4 74 B8R1.1 CC1=NNC(CO)=C1 9071105 [0,1,0,1,0,0|2,0,0]=4 75 B8R1.1 CC1=NOC(C#N)=C1 4040669 [0,1,0,1,0,0|2,0,0]=4 76 B8R1.1 CC1=NOC(C=O)=C1 4034847 [0,1,0,1,0,0|1,0,0]=3 77 B8R1.1 CC1=NOC(CCl)=C1 4003178 [0,1,0,1,0,0|2,0,0]=4 78 B8R1.1 CC1=NOC(CN)=C1 4100870 [0,1,0,1,0,0|2,0,0]=4 79 B8R1.1 CC1=NOC(CO)=C1 4003172 [0,1,0,1,0,0|1,0,1]=4 80 B8R1.1 CCC1=CC(O)=NN1 4042794 [0,1,0,1,0,0|2,0,0]=4 81 B8R1.1 CCC1COC(=O)N1 4044759 [0,1,0,1,0,0|1,0,1]=4 82 B8R1.4 CC1=CC(O)=NN=C1 4108288 [0,1,0,1,0,0|1,0,1]=4 83 B8R1.4 CC1COCC(=O)N1 4028237 [0,1,0,1,0,0|1,0,1]=4 84 B8R1.4 O=C1COCC(=O)N1 4045755 [0,1,0,1,0,0|2,0,0]=4 85 B8R1.18 CC1=C(C)NC(=O)N1 4085336 [0,1,0,1,0,0|2,0,0]=4 86 B8R1.18 CC1=C(C)OC(=O)N1 4044048 [0,1,0,1,0,0|1,0,0]=3 87 B8R1.18 CC1=C(C)OC(N)=N1 4030804 [0,1,0,1,0,0|2,0,0]=4 88 B8R1.34 O=C(O)CC1CCC1 4028895 [0,1,0,1,0,0|0,0,2]=4 89 B8R1.50 CC1=C(Br)C(O)=NO1 4045678 [0,1,0,1,0,0|2,0,0]=4 90 B8R1.50 CC1=NOC(C)=C1Cl 4039971 [0,1,0,1,0,0|2,0,0]=4 91 B8R1.50 CC1=NOC(N)=C1Br 4044712 [0,1,0,1,0,0|2,0,0]=4