0 B7R0.3 CCC#CC(=O)OC T242845 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.3 CCCNC(=S)NC S512176 [0,0,0,0,0,0|2,1,1]=4 2 B7R0.3 CCOCC(=O)OC EME00071 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.3 CNC(=O)OCCCl L163082 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.3 CNC(=O)OCCO S392650 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.3 CNCCC(=O)NC CBR01261 [0,0,0,0,0,0|1,0,2]=3 6 B7R0.3 COCCC(=O)NN CDS018970 [0,0,0,0,0,0|1,1,2]=4 7 B6R0.1 C/C=C/[C@H](C)CC R289493 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.1 C/C=C\C(C)CC R289485 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.1 CC/C=C(\C)/CC R289574 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.1 CC/C=C(\C)/CC R289582 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.1 CCC(=O)COC CDS024044 [1,0,0,0,0,0|1,1,1]=4 12 B6R0.1 CCC(=O)OCS PH000959 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.1 CCOC(=O)NC PH010865 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.1 CCOC(=O)N[O-] S859273 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.1 CCSC(=O)CC CDS001498 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.1 CNCC(=O)NC CBR00235 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.1 CNCC(=O)OC PH006931 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.1 COC(=O)/C=C\I SYX00331 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.4 CO/N=C/C(=O)O CDS023875 [1,0,0,0,0,0|2,1,0]=4 27 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|1,0,2]=4 28 B8R0.1 CCCNC(=O)NCC S805858 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.3 C(=C(\C)/C(=O)OC)\CCl T297852 [0,1,0,0,0,0|3,0,0]=4 30 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,1,0,0,0,0|2,0,0]=3 31 B8R0.6 CCSCCC(=O)OC S365688 [0,1,0,0,0,0|1,0,2]=4 32 B8R0.8 CCCCC(=O)N(C)C S939811 [0,1,0,0,0,0|1,0,2]=4 33 B8R0.9 C(=C\C(=O)NC)\C(=O)O R436445 [0,1,0,0,0,0|2,0,0]=3 34 B8R0.9 C(=C\C(=O)NC)\C(=O)O S626813 [0,1,0,0,0,0|2,0,0]=3 35 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.19 CCC(C)NC(=O)NC S724750 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.19 CN/C(=C\C(=O)OC)/C CVT00049 [0,1,0,0,0,0|1,1,0]=3 38 B8R0.19 COC(=O)/C=C(\C)/OC SYX00052 [0,1,0,0,0,0|1,1,0]=3 39 B8R1.1 CCC1=NNC(=C1)N CDS019625 [0,0,0,1,0,0|3,0,0]=4 40 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,0,0,1,0,0|1,0,2]=4 41 B8R1.3 CC1=CNC(=O)C=C1 T162647 [0,0,0,1,0,0|1,0,1]=3 42 B8R1.3 CC1=NNC(=O)C=C1 CDS000691 [0,0,0,1,0,0|2,0,0]=3 43 B8R1.3 N1C=C(C=CC1=O)N ANV00289 [0,0,0,1,0,0|2,0,1]=4 44 B8R1.3 O=C1C=CC(=CN1)Cl T166464 [0,0,0,1,0,0|2,0,1]=4 45 B8R1.5 O=C1C=CC=CN1[K] T160997 [0,0,0,1,0,0|2,0,1]=4 46 B8R1.22 O=C1C=CCCC=C1 T167258 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,0,1,0,0|0,0,2]=3 48 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.50 CC1=CC=[N+](N1C)C R461717 [0,0,0,1,0,0|2,0,0]=3 50 B5R0.1 C=C(C)CSC S866024 [2,0,0,0,0,0|1,0,1]=4 51 B5R0.1 C=COC(=O)C S458201 [2,0,0,0,0,0|1,0,1]=4 52 B5R0.1 CC(=O)/C=C\N S312274 [2,0,0,0,0,0|1,0,0]=3 53 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|1,0,1]=4 54 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|0,1,1]=4 55 B5R0.1 CONC(=O)N S802999 [2,0,0,0,0,0|1,1,0]=4 56 B5R0.1 CSCC(=N)N OTV000870 [2,0,0,0,0,0|1,0,1]=4 57 B5R0.1 O=C(O)/C=C/Cl R426903 [2,0,0,0,0,0|2,0,0]=4 58 B5R0.1 O=C(O)/C=C\I PH010791 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.1 O=C([O-])/C=C\Cl T234753 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.3 CNC(=O)CCl OTV000964 [2,0,0,0,0,0|1,0,1]=4 61 B5R0.3 CNC(=O)NN CDS019843 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.3 CSC(=S)NN PH008635 [2,0,0,0,0,0|1,1,0]=4 63 B7R0.2 CNC(=O)CC(=N)N CBR01542 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.2 CNC(=O)NC(=O)C S411868 [1,1,0,0,0,0|1,0,0]=3 65 B7R0.2 COC(=O)/C=C(/C)\N S613886 [1,1,0,0,0,0|1,0,0]=3 66 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [1,1,0,0,0,0|1,0,0]=3 67 B7R0.5 CCOC(=O)N(C)C PH001938 [1,1,0,0,0,0|1,0,1]=4 68 B7R0.5 CCOC(=O)N(C)N PH007944 [1,1,0,0,0,0|1,0,1]=4 69 B7R0.5 CNCC(=O)N(C)C CDS007544 [1,1,0,0,0,0|1,0,1]=4 70 B7R0.5 CSCC(=O)N(C)C PH007257 [1,1,0,0,0,0|0,0,1]=3 71 B7R0.7 CCOC(=O)CNC PH000310 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.7 CCOC(=O)NNC PH007943 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.7 CCOC(=O)NOC PH005154 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [1,1,0,0,0,0|1,0,0]=3 75 B7R0.10 CNC(=S)C(=S)NC S346977 [1,1,0,0,0,0|1,1,0]=4 76 B7R0.10 COC(=O)C(=O)NN PH011621 [1,1,0,0,0,0|1,1,0]=4 77 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|1,0,0]=3 78 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,1,0,0,0,0|1,0,0]=3 79 B7R0.4 CCO/C=C/C(=O)O CDS016341 [1,1,0,0,0,0|1,1,0]=4 80 B7R0.4 CSCCOC(=O)C S375721 [1,1,0,0,0,0|0,0,2]=4 81 B7R0.4 N#CS/C=C\C(=O)O PH008397 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [1,1,0,0,0,0|2,0,0]=4 84 B9R0.34 C(=C(/C)\NC)\C(=O)OCC S373435 [0,2,0,0,0,0|1,1,0]=4 85 B9R0.35 CCNC(=O)C(=O)NCC L158526 [0,2,0,0,0,0|2,0,0]=4 86 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,2,0,0,0,0|2,0,0]=4 87 B9R0.27 CNC(=O)C(C)C(=O)NC R586943 [0,2,0,0,0,0|1,0,1]=4 88 B9R0.24 CNC(=O)CCC(=O)NC S374857 [0,2,0,0,0,0|1,0,1]=4 89 B9R0.24 CNC(=O)NNC(=O)NC PH007224 [0,2,0,0,0,0|2,0,0]=4 90 B9R0.46 C/C=C/C/C=C/C(=O)OC S765929 [0,2,0,0,0,0|2,0,0]=4 91 B9R0.42 COC(=O)/C=C(\N)/C(C)C PH001575 [0,2,0,0,0,0|2,0,0]=4 92 B9R0.26 COC(=O)/C=C(\CCl)/OC T287059 [0,2,0,0,0,0|1,1,0]=4 93 B7R1.2 CC1=NNC(=C1)N CDS004036 [1,0,0,1,0,0|2,0,0]=4 94 B7R1.2 O=C1C=C(CC1)Cl PH014653 [1,0,0,1,0,0|2,0,0]=4 95 B7R1.2 O=C1C=C(CO1)Br SYX00384 [1,0,0,1,0,0|2,0,0]=4 96 B7R1.3 O=C1C=CC=CN1 T160121 [1,0,0,1,0,0|0,0,2]=4 97 B7R1.3 O=C1C=CSC=C1 T162035 [1,0,0,1,0,0|1,0,1]=4 98 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|0,1,1]=4 99 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,1,0,0|0,0,1]=3 100 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,1,0,0|1,0,1]=4 101 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|1,0,1]=4 102 B7R1.4 CN1CCNC1=O CDS006142 [1,0,0,1,0,0|1,0,1]=4 103 B7R1.4 CN1N=CC=C1Br CBR02073 [1,0,0,1,0,0|2,0,0]=4 104 B7R1.22 CNC(=O)C1CC1 S261831 [1,0,0,1,0,0|0,0,2]=4 105 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,1,0,1,0,0|1,1,0]=4 106 B9R1.7 CNCC1=CC=C(O1)C CDS003835 [0,1,0,1,0,0|1,0,1]=4 107 B9R1.15 CCN1C=CC=CC1=O S683159 [0,1,0,1,0,0|1,0,1]=4 108 B9R1.27 O=C1C=CC(=O)N1CO PH006878 [0,1,0,1,0,0|2,0,0]=4 109 B9R1.50 O=C1C=CCCCC=C1 T168912 [0,1,0,1,0,0|2,0,0]=4 110 B9R1.69 CC1CNC(=O)NC1=O S412295 [0,1,0,1,0,0|2,0,0]=4 111 B9R1.69 CN1N=C(C=CC1=O)Br CBR00173 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.3 CC1=CC=CC(=O)N1C T294608 [0,1,0,1,0,0|1,0,0]=3 113 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.11 CCC(=O)C1=CCCC1 T246662 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.37 CC1=C(N(C(=O)N1)C)C CBR02435 [0,1,0,1,0,0|2,0,0]=4 116 B9R1.37 CC1=CC(=[N+](N1C)C)C R428507 [0,1,0,1,0,0|2,0,0]=4 117 B9R1.79 COC(=O)C=C1COC1 SYX00415 [0,1,0,1,0,0|1,1,0]=4 118 B9R1.40 CC1(CCC=CC1=O)C T203114 [0,1,0,1,0,0|2,0,0]=4 119 B9R2.20 O=C1C=CC2C1CC2 T178160 [0,0,0,2,0,0|2,0,0]=4 120 B4R0.1 CNC(=O)Cl CDS009330 [3,0,0,0,0,0|1,0,0]=4 121 B4R0.1 CSC(=O)C CDS001513 [3,0,0,0,0,0|0,0,0]=3 122 B6R0.2 CC(=N)CC(=O)C S366234 [2,1,0,0,0,0|0,0,1]=4 123 B6R0.2 CC(=O)SC(=O)C R425621 [2,1,0,0,0,0|1,0,0]=4 124 B6R0.2 CC(=S)CC(=O)N S704164 [2,1,0,0,0,0|0,0,1]=4 125 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [2,1,0,0,0,0|1,0,0]=4 126 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [2,1,0,0,0,0|1,0,0]=4 127 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [2,1,0,0,0,0|0,1,0]=4 128 B8R0.5 C/C=C/C(=O)NC(C)C PH006962 [1,2,0,0,0,0|0,0,0]=3 129 B8R0.20 C(=C(\CBr)/C(=O)OC)\C T262250 [1,2,0,0,0,0|1,0,0]=4 130 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [1,2,0,0,0,0|1,0,0]=4 131 B6R1.2 NC1=CSC=C1 PHB00043 [2,0,0,1,0,0|1,0,0]=4 132 B8R1.4 CC1=CC(=O)NC=C1 T162655 [1,1,0,1,0,0|0,0,1]=4 133 B8R1.4 CC1=CC=CC(=O)N1 S766364 [1,1,0,1,0,0|0,0,1]=4 134 B8R1.4 NC1=CC(=O)CCC1 S897639 [1,1,0,1,0,0|1,0,0]=4 135 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [1,1,0,1,0,0|1,0,0]=4 136 B8R1.18 CC1=CC(=O)NC1=O PH010527 [1,1,0,1,0,0|0,0,1]=4 137 B8R1.18 CC1=NN(C(=C1)Br)C PHB00168 [1,1,0,1,0,0|1,0,0]=4 138 B8R1.18 CC1=NN(C(=C1)Cl)C R435937 [1,1,0,1,0,0|1,0,0]=4 139 B8R1.8 CNCC1=CSC=C1 PH015792 [1,1,0,1,0,0|1,0,0]=4 140 B10R1.77 O=C1C=CCCNC(=O)N1 R465585 [0,2,0,1,0,0|1,0,0]=4 141 B10R1.14 COC(=O)C1=CSC(=N1)C SYX00285 [0,2,0,1,0,0|1,0,0]=4 142 B10R1.4 CS/C=C/1\CCCCC1=O L169943 [0,2,0,1,0,0|1,0,0]=4 143 B10R1.22 CC1=CC(=O)N(C(=N1)C)C PH007968 [0,2,0,1,0,0|1,0,0]=4 144 B10R1.149 COC(=O)C1=C(SC=N1)C SYX00155 [0,2,0,1,0,0|1,0,0]=4 145 B10R1.2 CSC1=NC=CC(=O)N1C S859702 [0,2,0,1,0,0|0,0,0]=3 146 B10R1.194 CC1=CC=C(N1C)C(=O)O CBR01594 [0,2,0,1,0,0|1,0,0]=4