0 B5R0.1 C=C(C)C#CC AT18764 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.1 CCSC(=S)[S-] 78627 [0,0,0,0,0,0|2,1,1]=4 2 B5R0.1 CNC[C@H](C)O C77457 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.1 COCC(=N)N D87837 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 C[S@](=O)CCN AT24515 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 CN(N)C=O D74578 [1,0,0,0,0,0|3,0,0]=4 6 B6R0.1 COCC(=O)CBr AT12825 [0,1,0,0,0,0|1,0,1]=3 7 B6R0.2 C=C(I)CC(=O)O E73427 [0,1,0,0,0,0|1,0,2]=4 8 B6R0.3 COC(=O)[C@H](C)Br AT21844 [0,1,0,0,0,0|2,0,1]=4 9 B6R0.4 CC(=O)CCCN C77428 [0,1,0,0,0,0|0,0,2]=3 10 B6R0.4 N#C\C=C\C(=O)O AC9289 [0,1,0,0,0,0|1,0,1]=3 11 B6R0.4 NCC#CC(=O)O AT20731 [0,1,0,0,0,0|1,0,2]=4 12 B6R0.4 NC\C=C/C(=O)O AT20734 [0,1,0,0,0,0|1,0,0]=2 13 B6R0.4 NC\C=C\C(=O)O AT20733 [0,1,0,0,0,0|1,0,0]=2 14 B6R0.4 O=C(O)C#CCCl D85992 [0,1,0,0,0,0|1,0,2]=4 15 B6R1.2 CC1=NNCC1 D76466 [0,0,0,1,0,0|3,0,0]=4 16 B6R1.2 NC1=COC=C1 AC9528 [0,0,0,1,0,0|2,0,1]=4 17 B6R1.2 O=C1C=COC1 D75288 [0,0,0,1,0,0|1,0,0]=2 18 B6R1.2 O=C1NC=CO1 C74434 [0,0,0,1,0,0|2,0,1]=4 19 B6R1.2 OC1=CC=CS1 AC4704 [0,0,0,1,0,0|1,0,2]=4 20 B6R1.5 O=C1C[C@H](F)N1 D72810 [0,0,0,1,0,0|2,0,1]=4 21 B6R1.5 OC1=C[C@@H](F)C1 F18634 [0,0,0,1,0,0|1,0,2]=4 22 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|1,0,0]=3 23 B3R0.2 O=[13C]([O-])[O-] 41464 [2,0,0,0,0,0|2,0,0]=4 24 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|1,0,0]=3 25 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|1,0,0]=3 26 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|1,0,0]=3 27 B5R0.3 O=C(CO)CBr AC6051 [1,1,0,0,0,0|1,0,1]=4 28 B5R0.5 CC(=O)[C@H](C)N 91521 [1,1,0,0,0,0|0,0,1]=3 29 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,1,0,0,0,0|1,0,1]=4 30 B5R0.2 CCOCC=O AT18655 [1,1,0,0,0,0|0,0,2]=4 31 B5R0.2 N#C\C=C\CBr AT10435 [1,1,0,0,0,0|1,0,1]=4 32 B5R0.2 O=CCCCBr AT24507 [1,1,0,0,0,0|0,0,2]=4 33 B7R0.3 CCONC(=O)CO AT24923 [0,2,0,0,0,0|1,0,1]=4 34 B7R0.3 COC(=O)C#CCN AT20732 [0,2,0,0,0,0|0,0,2]=4 35 B7R0.3 O=C(CO)NCCO D86391 [0,2,0,0,0,0|1,0,1]=4 36 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [0,2,0,0,0,0|0,0,1]=3 37 B7R0.10 CON(C)C(=O)CF 78564 [0,2,0,0,0,0|2,0,0]=4 38 B7R0.6 O=C(O)\C=C\C(F)F AT12711 [0,2,0,0,0,0|1,0,0]=3 39 B7R0.6 O=C(O)\C=C\C(F)F D74796 [0,2,0,0,0,0|1,0,0]=3 40 B7R1.1 CCC1=NNC=C1 D77034 [0,1,0,1,0,0|2,0,0]=4 41 B7R1.1 CSC1=NNC=C1 W10957 [0,1,0,1,0,0|2,0,0]=4 42 B7R1.1 NCC1=CC=NS1 C77431 [0,1,0,1,0,0|1,1,0]=4 43 B7R1.1 NC[C@@H]1C=CCC1 E73245 [0,1,0,1,0,0|1,0,1]=4 44 B7R1.1 O=CC1=CC=NO1 C73163 [0,1,0,1,0,0|2,0,0]=4 45 B7R1.2 CC1=CC=C(N)S1 32908 [0,1,0,1,0,0|0,1,1]=4 46 B7R1.2 CC1=CN(N)C=C1 AT24000 [0,1,0,1,0,0|2,0,0]=4 47 B7R1.2 CC1=CN=C(Br)O1 F20659 [0,1,0,1,0,0|1,0,1]=4 48 B7R1.2 CC1=CN=C(N)N1 28111 [0,1,0,1,0,0|2,0,0]=4 49 B7R1.2 CC1=COC(Cl)=N1 AT18557 [0,1,0,1,0,0|2,0,0]=4 50 B7R1.2 CC1=NOC(Br)=C1 AT19745 [0,1,0,1,0,0|1,0,1]=4 51 B7R1.2 CN1C=CC(S)=N1 AT15835 [0,1,0,1,0,0|1,1,0]=4 52 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,1,0,1,0,0|0,0,2]=4 53 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,1,0,1,0,0|0,0,2]=4 54 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,1,0,1,0,0|0,0,2]=4 55 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,1,0,1,0,0|0,0,2]=4 56 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,1,0,1,0,0|0,0,2]=4 57 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [0,1,0,1,0,0|1,0,1]=4 58 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,1,0,1,0,0|1,0,1]=4 59 B7R1.3 N[C@@H]1CC=CCC1 AT10535 [0,1,0,1,0,0|1,0,1]=4 60 B7R1.3 N[C@@H]1CC=CCC1 AT10537 [0,1,0,1,0,0|1,0,1]=4 61 B7R1.4 CC1=C(N)C=CS1 86771 [0,1,0,1,0,0|0,1,1]=4 62 B7R1.4 CC1=C(N)C=CS1 AT25979 [0,1,0,1,0,0|0,1,1]=4 63 B7R1.4 CC1=C(O)C=CS1 AT26691 [0,1,0,1,0,0|0,1,1]=4 64 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,1,0,1,0,0|1,0,1]=4 65 B7R1.4 C[C@H]1CCNC1=O D72756 [0,1,0,1,0,0|1,0,1]=4 66 B7R1.4 C[C@H]1CONC1=O D73580 [0,1,0,1,0,0|2,0,0]=4 67 B7R1.4 O=C1CCNC1=O AT24684 [0,1,0,1,0,0|1,0,0]=3 68 B7R1.10 CO[C@H]1CC(=O)N1 D72811 [0,1,0,1,0,0|1,0,1]=4 69 B7R1.10 CSC1CC(=O)C1 AT20150 [0,1,0,1,0,0|0,0,2]=4 70 B7R1.10 O=C1C[C@H](CBr)O1 AC5920 [0,1,0,1,0,0|1,0,1]=4 71 B7R1.22 COC(=O)[C@@H]1CN1 63808 [0,1,0,1,0,0|1,0,1]=4 72 B7R1.22 COC(=O)[C@@H]1CN1 63810 [0,1,0,1,0,0|1,0,1]=4 73 B7R1.16 CC1(O)CC(=O)C1 AT22537 [0,1,0,1,0,0|0,0,2]=4 74 B7R1.20 O=C(O)C=C1CC1 AT21198 [0,1,0,1,0,0|1,0,0]=3 75 B7R1.18 CC(=O)C1CNC1 C14559 [0,1,0,1,0,0|0,0,2]=4 76 B7R1.19 CC(=O)C1(Br)CC1 52421 [0,1,0,1,0,0|0,0,2]=4 77 B7R1.14 CC1(C)C=CCC1 AC8462 [0,1,0,1,0,0|1,0,1]=4 78 B7R1.14 O=S1(=O)CCC=N1 38085 [0,1,0,1,0,0|2,0,0]=4 79 B7R2.13 C1=CC2OC2C1 N13191 [0,0,0,2,0,0|0,0,2]=4