0 B13R1.344 CC(C)CNC(=O)CC1=CC=CS1 MCULE-5870181905 [0,0,0,0,0,0|3,0,0]=3 1 B13R1.344 NC(=S)CNC(=O)CC1=CC=CS1 MCULE-4986449899 [0,0,0,0,0,0|2,1,0]=3 2 B12R1.53 C#CCNC(=O)CC1=CC=CS1 MCULE-7591326809 [1,0,0,0,0,0|2,0,0]=3 3 B12R1.53 C=CCNC(=O)CC1=CC=CS1 MCULE-7995263258 [1,0,0,0,0,0|2,0,0]=3 4 B12R1.53 C=CCNC(=O)NC1=CC=CS1 MCULE-2583345084 [1,0,0,0,0,0|3,0,0]=4 5 B12R1.53 CCCNC(=O)CC1=CC=CS1 MCULE-1836687901 [1,0,0,0,0,0|2,0,0]=3 6 B12R1.53 N#CCNC(=O)CC1=CC=CS1 MCULE-4747064490 [1,0,0,0,0,0|2,0,0]=3 7 B12R1.53 O=C(CC1=CC=CS1)NCCO MCULE-9155400636 [1,0,0,0,0,0|1,0,0]=2 8 B12R1.255 O=C(O)CNCCC1=CC=CS1 MCULE-6677023130 [1,0,0,0,0,0|1,0,2]=4 9 B12R1.255 O=C(O)CNCCC1=CC=CS1 MCULE-8241589442 [1,0,0,0,0,0|1,0,2]=4 10 B12R1.54 CC(C)CNC(=O)C1=CC=CS1 MCULE-4879651474 [0,0,0,0,1,0|3,0,0]=4 11 B12R1.54 CC(O)CNC(=O)C1=CC=CN1 MCULE-8189288794 [0,0,0,0,1,0|3,0,0]=4 12 B12R1.54 CC(O)CNC(=O)C1=CC=CS1 MCULE-5707431372 [0,0,0,0,1,0|2,0,0]=3 13 B12R1.54 NC(=O)CNC(=O)C1=CC=CS1 MCULE-3802046303 [0,0,0,0,1,0|2,0,1]=4 14 B12R1.54 O=C(O)CCC(=O)C1=CC=CS1 MCULE-2553050182 [0,0,0,0,1,0|2,0,1]=4 15 B12R1.54 O=C(O)CNC(=O)C1=CC=CN1 MCULE-6005756608 [0,0,0,0,1,0|2,0,1]=4 16 B12R1.54 O=C(O)CNC(=O)C1=CC=CO1 MCULE-2987926118 [0,0,0,0,1,0|1,1,1]=4 17 B12R1.54 O=C(O)CNC(=O)C1=CC=CS1 MCULE-8788482015 [0,0,0,0,1,0|1,0,1]=3 18 B12R1.260 CC(C)NC(=O)CC1=CC=CS1 MCULE-1257440572 [0,0,0,0,1,0|3,0,0]=4 19 B14R1.423 O=C(O)CNC(=O)CC1=CC=CC=C1 MCULE-5745004562 [0,0,0,0,0,1|2,0,1]=4 20 B14R1.810 CC(C)CCNC(=O)CC1=CC=CS1 MCULE-8259425570 [0,0,0,0,0,1|3,0,0]=4 21 B14R1.810 CN(C)CCNC(=O)CC1=CC=CS1 MCULE-6770139153 [0,0,0,0,0,1|3,0,0]=4 22 B14R1.4526 O=C(O)CCC(=O)NCC1=CC=CS1 MCULE-8015268927 [0,0,0,0,0,1|2,0,1]=4 23 B14R1.4526 O=C(O)CNC(=O)C=CC1=CC=CS1 MCULE-1239984615 [0,0,0,0,0,1|1,0,2]=4 24 B14R1.4526 O=C(O)CNC(=O)NCC1=CC=CO1 MCULE-6626405051 [0,0,0,0,0,1|1,1,1]=4 25 B11R1.30 CCNC(=O)CC1=CC=CS1 MCULE-4161969399 [2,0,0,0,0,0|1,0,0]=3 26 B11R1.30 CCOC(=O)CC1=CC=CS1 MCULE-9242956864 [2,0,0,0,0,0|2,0,0]=4 27 B13R1.156 CCCCNC(=O)CC1=CC=CS1 MCULE-5685583364 [1,1,0,0,0,0|2,0,0]=4 28 B13R1.156 COCCNC(=O)CC1=CC=CS1 MCULE-1014908765 [1,1,0,0,0,0|1,0,0]=3 29 B13R1.545 CCC(C)NC(=O)CC1=CC=CS1 MCULE-6674863607 [1,1,0,0,0,0|2,0,0]=4 30 B13R1.129 CC1=CC=C(S1)C(=O)NCC(=O)O MCULE-5559672734 [0,1,0,0,1,0|1,0,1]=4 31 B13R1.129 O=C(O)CNC(=O)C1=CC=C(S1)Br MCULE-7915708969 [0,1,0,0,1,0|1,0,1]=4 32 B13R1.129 O=C(O)CNC(=O)C1=CC=C(S1)Cl MCULE-1065253275 [0,1,0,0,1,0|1,0,1]=4 33 B13R1.162 COC(=O)CNC(=O)C1=CC=CS1 MCULE-1009470311 [0,1,0,0,1,0|1,0,1]=4 34 B13R1.162 O=C(NCC(O)CO)C1=CC=CS1 MCULE-8165643837 [0,1,0,0,1,0|1,0,0]=3 35 B13R1.339 CC(NC(=O)C1=CC=CS1)C(=O)O MCULE-7096705343 [0,1,0,0,1,0|1,0,1]=4 36 B13R1.340 CN(CC(=O)O)C(=O)C1=CC=CS1 MCULE-9642439000 [0,1,0,0,1,0|1,0,1]=4 37 B15R1.3662 CC(NC(=O)NCC1=CC=CS1)C(=O)O MCULE-3498614779 [0,1,0,0,0,1|1,0,1]=4 38 B15R1.3662 C[C@H](NC(=O)NCC1=CC=CS1)C(=O)O MCULE-9400209924 [0,1,0,0,0,1|1,0,1]=4 39 B13R2.18 O=C1NCCNC1C2=CC=CS2 MCULE-7988720436 [1,0,0,1,0,0|2,0,0]=4 40 B13R2.18 [C@@H]1(NCCNC1=O)C2=CC=CS2 MCULE-5754380083 [1,0,0,1,0,0|2,0,0]=4 41 B13R2.696 O=C(CC1=CC=CS1)NC2CC2 MCULE-3247655805 [1,0,0,1,0,0|2,0,0]=4 42 B15R2.328 O=C1CC(C(N1)C(=O)O)C2=CC=CS2 MCULE-3766213550 [0,0,0,1,0,1|1,0,1]=4 43 B11R1.29 C#CCNC(=O)C1=CC=CS1 MCULE-2196776042 [1,0,0,0,1,0|2,0,0]=4 44 B11R1.29 C=CCNC(=O)C1=CC=CS1 MCULE-5411151491 [1,0,0,0,1,0|2,0,0]=4 45 B11R1.29 CCCNC(=O)C1=CC=CS1 MCULE-3026242041 [1,0,0,0,1,0|2,0,0]=4 46 B11R1.29 NCCNC(=O)C1=CC=CS1 MCULE-1037709414 [1,0,0,0,1,0|2,0,0]=4 47 B11R1.29 O=C(NCCBr)C1=CC=CS1 MCULE-7244986034 [1,0,0,0,1,0|2,0,0]=4 48 B11R1.29 O=C(NCCO)C1=CC=CN1 MCULE-9382840343 [1,0,0,0,1,0|2,0,0]=4 49 B11R1.29 [NH3+]CCNC(=O)C1=CC=CS1 MCULE-7799431154 [1,0,0,0,1,0|2,0,0]=4 50 B11R1.35 O=C(O)C(=O)CC1=CC=CS1 MCULE-8806340356 [0,0,0,0,2,0|1,0,1]=4 51 B13R1.44 O=C(CC1=CC=CC=C1)NCCO MCULE-5675818960 [1,0,0,0,0,1|2,0,0]=4 52 B15R1.503 O=C(O)CONC(=O)NCC1=CC=CS1 MCULE-3629819188 [0,0,0,0,0,2|1,0,1]=4