0 B13R2.435 CC(=O)C1=CC2=CC=CC=C2C1 12203 [0,0,0,0,0,0|2,0,0]=2 1 B13R2.435 O=C(O)C1=CC2=C(C=CC=C2)S1 1214 [0,0,0,0,0,0|1,0,0]=1 2 B12R2.32 N#CC1=CC2=CC=CC=C2C1 16646 [1,0,0,0,0,0|2,0,1]=4 3 B14R2.450 CC1=C(C(=O)O)NC2=CC=CC=C21 16090 [0,1,0,0,0,0|0,0,0]=1 4 B12R1.43 CC(=O)C(=O)NC1=CC=CC=C1 544 [0,0,1,0,0,0|2,0,0]=3 5 B12R1.43 CC(CC1=CC=CC=C1)C(=O)O 17187 [0,0,1,0,0,0|1,0,2]=4 6 B12R1.43 O=C(O)C(=O)CC1=CC=CC=C1 15432 [0,0,1,0,0,0|1,0,1]=3 7 B12R1.125 CC1=C(C=CC(=O)O)C=NC=C1 17150 [0,0,1,0,0,0|2,0,0]=3 8 B12R1.125 NC1=C(\C=C\C(=O)O)C=CC=C1 11093 [0,0,1,0,0,0|0,0,0]=1 9 B12R2.3190 O=C(O)C1CC2=CC=CC=C21 16604 [0,0,0,0,1,0|0,0,2]=3 10 B14R2.781 CC(=O)C1=CC2=CC=CC=C2C=C1 18204 [0,0,0,0,0,1|2,0,0]=3 11 B14R2.781 NC(=O)C1=NC2=C(C=CC=C2)N=C1 20482 [0,0,0,0,0,1|1,0,1]=3 12 B14R2.781 O=C(O)C1=CC2=CC=CC=C2C=C1 11179 [0,0,0,0,0,1|1,0,0]=2 13 B14R2.781 O=C(O)C1=CC=C2N=CC=CC2=C1 101814 [0,0,0,0,0,1|2,0,0]=3 14 B14R2.781 O=C(O)C1=NC2=CC=CC=C2C=C1 101815 [0,0,0,0,0,1|0,0,1]=2 15 B11R1.91 C=C(C)\C=C/C1=CC=CC=C1 100560 [1,0,1,0,0,0|2,0,0]=4 16 B11R1.91 C=C(C)\C=C\C1=CC=CC=C1 100556 [1,0,1,0,0,0|2,0,0]=4 17 B11R1.91 O=C(O)CCC1=CC=CC=C1 19283 [1,0,1,0,0,0|0,0,2]=4 18 B11R1.91 O=C(O)\C=C\C1=CC=CC=C1 12253 [1,0,1,0,0,0|0,0,0]=2 19 B11R2.10 CC1=NC2=CC=CC=C2N1 11720 [2,0,0,0,0,0|1,0,1]=4 20 B11R2.10 NC1=NC2=CC=CC=C2N1 500 [2,0,0,0,0,0|2,0,0]=4 21 B11R2.10 S=C1NC2=CC=CC=C2O1 18932 [2,0,0,0,0,0|1,1,0]=4 22 B11R2.10 SC1=NC2=C(C=CC=C2)N1 520 [2,0,0,0,0,0|1,1,0]=4 23 B13R1.133 CC(=CC1=CC=C(I)C=C1)C(=O)O 17188 [0,1,1,0,0,0|1,0,0]=3 24 B13R1.133 CC(=O)C(=O)NC1=CC=C(Br)C=C1 545 [0,1,1,0,0,0|2,0,0]=4 25 B13R1.133 CC(=O)C(=O)NC1=CC=C(C)C=C1 1364 [0,1,1,0,0,0|2,0,0]=4 26 B13R1.133 CC(=O)C(=O)NC1=CC=C(Cl)C=C1 1362 [0,1,1,0,0,0|2,0,0]=4 27 B13R1.133 CC(=O)C(=O)NC1=CC=C(I)C=C1 1363 [0,1,1,0,0,0|2,0,0]=4 28 B13R1.133 CC(=O)C(=S)NC1=CC=C(Br)C=C1 1367 [0,1,1,0,0,0|2,0,0]=4 29 B13R1.133 CC(=O)C(=S)NC1=CC=C(C)C=C1 1369 [0,1,1,0,0,0|2,0,0]=4 30 B13R1.133 CC(=O)C(=S)NC1=CC=C(Cl)C=C1 1366 [0,1,1,0,0,0|2,0,0]=4 31 B13R1.133 CC(=O)C(=S)NC1=CC=C(I)C=C1 1368 [0,1,1,0,0,0|2,0,0]=4 32 B13R1.418 CC(=O)C(=CN)CC1=CC=CC=C1 12202 [0,1,1,0,0,0|1,0,1]=4 33 B13R1.418 CC(=O)\C(=C/[O-])CC1=CC=CC=C1 12198 [0,1,1,0,0,0|2,0,0]=4 34 B13R1.418 CC(=O)\C(=C/[O-])CC1=CC=CC=C1 12199 [0,1,1,0,0,0|2,0,0]=4 35 B13R1.418 N#CC(=CC1=CC=CC=C1)C(N)=O 20131 [0,1,1,0,0,0|1,0,1]=4 36 B13R1.90 COC1=CC=CC=C1\C=C\C(=O)O 17094 [0,1,1,0,0,0|1,0,0]=3 37 B13R2.45 CC1=C(C#N)NC2=CC=CC=C21 16077 [1,1,0,0,0,0|1,0,1]=4 38 B13R2.45 CCC1=C(C)C2=CC=CC=C2N1 16059 [1,1,0,0,0,0|1,0,1]=4 39 B13R2.45 O=CC1=C(Br)N2C=CC=CC2=N1 10364 [1,1,0,0,0,0|1,0,1]=4 40 B13R2.5517 CC1(C(=O)O)CC2=CC=CC=C21 16595 [0,1,0,0,1,0|0,0,2]=4 41 B15R2.627 CC1=C(C(=O)O)C=CC2=CC=CC=C21 15250 [0,1,0,0,0,1|1,0,0]=3 42 B15R2.627 CC1=C(C(=O)O)CCC2=CC=CC=C21 15235 [0,1,0,0,0,1|1,0,0]=3 43 B15R2.627 O=C(O)C1=C(F)C2=CC=CC=C2C=C1 101267 [0,1,0,0,0,1|1,0,0]=3 44 B15R2.984 CC(=O)C1=CC2=CC=CC=C2OC1=O 14603 [0,1,0,0,0,1|2,0,0]=4 45 B15R2.984 NC1=NC2=CC=CC=C2C=C1C(=O)O 11819 [0,1,0,0,0,1|0,0,1]=3 46 B15R2.984 NC1=NC2=CC=CC=C2C=C1C(=O)[O-] 11820 [0,1,0,0,0,1|0,0,2]=4 47 B15R2.984 NC1=NC2=CC=CC=C2C=C1C(=O)[O-] 11821 [0,1,0,0,0,1|0,0,2]=4 48 B15R2.984 O=C(O)C1=CC2=CC=CC=C2N=C1O 11822 [0,1,0,0,0,1|0,0,1]=3 49 B15R2.984 O=C(O)C1=NC2=C(C=CC=C2)N=C1O 20460 [0,1,0,0,0,1|0,0,1]=3 50 B15R2.984 O=C(O)C1=NC2=CC=CC=C2C=C1F 101680 [0,1,0,0,0,1|0,0,1]=3 51 B15R2.7180 O=C(O)C1=CC=C2N=C(Cl)C=CC2=C1 101287 [0,1,0,0,0,1|2,0,0]=4 52 B15R2.14951 O=C(O)C1=CC2=C(C=CC=C2)[N+]([O-])=C1 20606 [0,1,0,0,0,1|0,0,1]=3 53 B15R2.14951 O=C(O)C1=CC2=CC=CC=C2C(F)=C1 102049 [0,1,0,0,0,1|1,0,0]=3 54 B15R2.14951 O=C1CC(C(=O)O)CC2=CC=CC=C12 18227 [0,1,0,0,0,1|1,0,1]=4 55 B15R2.14951 O=C1CC(C(=O)O)CC2=CC=CC=C12 18245 [0,1,0,0,0,1|1,0,1]=4 56 B15R2.1592 COC(=O)C1=C(C)C2=CC=CC=C2C1 16642 [0,2,0,0,0,0|1,0,0]=3 57 B15R2.1592 COC(=O)C1=CC2=CC=CC=C2C1C 16660 [0,2,0,0,0,0|1,0,0]=3 58 B15R2.14758 O=C(Cl)C1=C(Cl)C2=C(C=C(Cl)C=C2)S1 1213 [0,2,0,0,0,0|2,0,0]=4 59 B15R2.1204 O=CC(C=O)=C1NC2=CC=CC=C2O1 19039 [0,2,0,0,0,0|1,0,1]=4 60 B13R2.369 O=C1NC2=C(C=CC=C2)NC1=O 666 [0,0,1,1,0,0|2,0,0]=4 61 B13R2.369 O=C1NC2=CC=CC=C2C=C1F 101471 [0,0,1,1,0,0|2,0,0]=4 62 B13R2.369 O=C1OC2=CC=CC=C2C=C1F 101385 [0,0,1,1,0,0|1,0,0]=3 63 B13R2.369 O=C1SC2=CC=CC=C2C=C1F 102676 [0,0,1,1,0,0|1,1,0]=4 64 B13R2.33 O=C1C=CC2=CC=CC=C2C=C1 21206 [0,0,1,1,0,0|2,0,0]=4 65 B13R2.33 O=C1C=CC2=CC=CC=C2C=C1 21213 [0,0,1,1,0,0|2,0,0]=4 66 B13R2.5881 CC(=O)\C=C1/CC2=CC=CC=C21 16656 [0,0,1,1,0,0|2,0,0]=4 67 B13R2.72 O=C(O)C1=CSC2=CC=CC=C21 17133 [0,0,1,1,0,0|2,0,0]=4 68 B15R3.485 O=C1CC2=C3C=CC=CC3=CC=C12 16229 [0,0,0,1,0,1|2,0,0]=4 69 B11R1.36 NC(=O)C(N)C1=CC=CC=C1 19771 [0,0,1,0,1,0|1,0,1]=4 70 B11R1.36 NC(C(=O)O)C1=CC=CC=C1 102534 [0,0,1,0,1,0|0,0,1]=3 71 B11R1.36 [NH3+]C(C(=O)O)C1=CC=CC=C1 102467 [0,0,1,0,1,0|0,0,2]=4 72 B11R1.86 CC(=O)NC1=CC=CC=C1Br 17116 [0,0,1,0,1,0|2,0,0]=4 73 B11R1.86 CC(=O)NC1=CC=CC=C1Cl 17122 [0,0,1,0,1,0|2,0,0]=4 74 B11R1.86 O=C(O)CC1=C(Br)C=CC=C1 102170 [0,0,1,0,1,0|1,0,1]=4 75 B11R1.86 O=C(O)CC1=C(O)C=CC=C1 20759 [0,0,1,0,1,0|1,0,1]=4 76 B11R1.86 O=C(O)CC1=CC=CC=C1Cl 102178 [0,0,1,0,1,0|1,0,1]=4 77 B11R1.86 O=C(O)CC1=CC=CC=C1O 19282 [0,0,1,0,1,0|1,0,1]=4 78 B11R2.988 ON=C1CC2=CC=CC=C21 16706 [1,0,0,0,1,0|1,0,1]=4 79 B13R1.348 CC(=O)C\C(C)=C\C1=CC=CC=C1 16783 [0,0,1,0,0,1|2,0,0]=4 80 B13R1.348 CC(=O)\C=C(\C)NC1=CC=CC=C1 13213 [0,0,1,0,0,1|1,0,1]=4 81 B13R1.351 CC(=O)\C(C)=C/NC1=CC=CC=C1 13492 [0,0,1,0,0,1|1,0,1]=4 82 B13R1.351 NC(CCC1=CC=CC=C1)C(=O)O 21734 [0,0,1,0,0,1|0,0,2]=4 83 B13R1.351 NC(CCC1=CC=CC=C1)C(=O)O 22030 [0,0,1,0,0,1|0,0,2]=4 84 B13R2.57 OCC1=CC2=C(C=CC=C2)C=C1 20619 [1,0,0,0,0,1|1,0,1]=4 85 B15R2.1668 O=C(O)CC1=CC2=CC=CC=C2C=C1 18224 [0,0,0,0,0,2|1,0,0]=3