0 B5R0.1 C=C(C)C#CC AT18764 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.1 CCSC(=S)[S-] 78627 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.1 C[C@H](F)CCN D76461 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 C[C@H](N)CCF AT11794 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 C[C@H](O)CCN D77178 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 C[S@](=O)CCN AT24515 [0,0,0,0,0,0|3,0,1]=4 6 B4R0.1 CN(N)C=O D74578 [1,0,0,0,0,0|2,1,0]=4 7 B4R0.1 NC(=S)CO D75093 [1,0,0,0,0,0|2,1,0]=4 8 B4R0.1 [2H][C@@H](C)CO D98056 [1,0,0,0,0,0|1,1,1]=4 9 B6R0.2 C[C@H](N)CN(C)C AT11416 [0,1,0,0,0,0|2,0,1]=4 10 B6R0.3 CC(C)[C@@H](F)CO AT16234 [0,1,0,0,0,0|0,1,2]=4 11 B6R0.3 CC(C)[C@@H](N)CF AC4773 [0,1,0,0,0,0|1,0,2]=4 12 B6R0.3 CC(C)[C@@H](N)CF AC5313 [0,1,0,0,0,0|1,0,2]=4 13 B6R0.3 CC(C)[C@@H](N)CF AC7091 [0,1,0,0,0,0|1,0,2]=4 14 B6R0.3 CC(C)[C@@H](N)CO AT21568 [0,1,0,0,0,0|0,1,2]=4 15 B6R0.4 CC(=O)CCCN C77428 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.4 NC\C=C/C(=O)O AT20734 [0,1,0,0,0,0|3,0,0]=4 17 B6R0.4 NC\C=C\C(=O)O AT20733 [0,1,0,0,0,0|3,0,0]=4 18 B6R0.5 CC(C)(F)CCN P14068 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.5 CC(C)(F)CCO AT22034 [0,1,0,0,0,0|0,1,2]=4 20 B6R0.5 CC(C)(O)CCCl D86387 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.5 C[Si](C)(C)OCCl AC9008 [0,1,0,0,0,0|2,1,0]=4 22 B6R1.2 CC1=NNCC1 D76466 [0,0,0,1,0,0|2,0,1]=4 23 B6R1.2 NC1=NSN=C1 AT12134 [0,0,0,1,0,0|3,0,0]=4 24 B6R1.2 O=C1C=COC1 D75288 [0,0,0,1,0,0|1,1,1]=4 25 B6R1.3 NCCN1CC1 P18027 [0,0,0,1,0,0|2,0,1]=4 26 B6R1.5 C[C@H]1C[C@@H](O)C1 P20283 [0,0,0,1,0,0|0,1,2]=4 27 B6R1.5 O=C1C[C@H](F)N1 D72810 [0,0,0,1,0,0|3,0,0]=4 28 B6R1.5 OC1=C[C@@H](F)C1 F18634 [0,0,0,1,0,0|2,0,0]=3 29 B6R1.8 CC1CC1CN E73335 [0,0,0,1,0,0|1,0,2]=4 30 B6R1.8 C[C@H]1C[C@@H]1CBr 55227 [0,0,0,1,0,0|1,0,2]=4 31 B6R1.8 C[C@H]1C[C@@H]1CBr AT23414 [0,0,0,1,0,0|1,0,2]=4 32 B6R1.8 C[C@H]1C[C@@H]1CBr AT23416 [0,0,0,1,0,0|1,0,2]=4 33 B6R1.8 C[C@H]1C[C@@H]1CN 73150 [0,0,0,1,0,0|1,0,2]=4 34 B6R1.8 C[C@H]1C[C@@H]1CO AT23417 [0,0,0,1,0,0|0,1,2]=4 35 B6R1.8 C[C@H]1C[C@@H]1CO AT23419 [0,0,0,1,0,0|0,1,2]=4 36 B6R1.9 CC1(C)C[C@@H]1O P19509 [0,0,0,1,0,0|0,1,2]=4 37 B6R1.10 CC1(C)CCN1 AT11216 [0,0,0,1,0,0|1,0,2]=4 38 B6R1.11 CC(C)[C@@H]1CO1 AT11291 [0,0,0,1,0,0|0,1,2]=4 39 B6R1.11 CC(C)[C@@H]1CO1 AT11292 [0,0,0,1,0,0|0,1,2]=4 40 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|1,1,0]=4 41 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|1,1,0]=4 42 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|1,1,0]=4 43 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|1,1,0]=4 44 B5R0.3 C[C@@H](CN)CO 70250 [1,1,0,0,0,0|0,1,1]=4 45 B5R0.3 O=C(CO)CBr AC6051 [1,1,0,0,0,0|1,1,0]=4 46 B5R0.4 CC(C)(F)CN F53132 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.5 CC(=O)[C@H](C)N 91521 [1,1,0,0,0,0|1,0,1]=4 48 B5R0.5 CC(C)[C@H](C)N AC5874 [1,1,0,0,0,0|0,0,2]=4 49 B5R0.2 CCNCCS AT25561 [1,1,0,0,0,0|0,0,2]=4 50 B5R0.2 N#C\C=C\CBr AT10435 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.2 NCCCCS AT25915 [1,1,0,0,0,0|0,0,2]=4 52 B7R0.3 C\C=C(/C)CCCC T72329 [0,2,0,0,0,0|1,0,1]=4 53 B7R0.10 CON(C)C(=O)CF 78564 [0,2,0,0,0,0|2,0,0]=4 54 B5R1.2 C[C@H]1CCN1 S11047 [1,0,0,1,0,0|1,0,1]=4 55 B5R1.4 CC1CC1Br AT22556 [1,0,0,1,0,0|1,0,1]=4 56 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [1,0,0,1,0,0|1,0,1]=4 57 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [1,0,0,1,0,0|1,0,1]=4 58 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [1,0,0,1,0,0|1,0,1]=4 59 B7R1.1 ClCC1=NSN=C1 AT12132 [0,1,0,1,0,0|2,0,0]=4 60 B7R1.1 NCC1=NSN=C1 AT12135 [0,1,0,1,0,0|2,0,0]=4 61 B7R1.1 OCC1=NSN=C1 AT12125 [0,1,0,1,0,0|2,0,0]=4 62 B7R1.3 C[C@H]1CSCCN1 AT10757 [0,1,0,1,0,0|0,0,2]=4 63 B7R1.4 CC1=C(Br)SN=C1 C15876 [0,1,0,1,0,0|1,0,1]=4 64 B7R1.4 CC1=C(N)C=CS1 86771 [0,1,0,1,0,0|1,0,1]=4 65 B7R1.4 CC1=C(N)C=CS1 AT25979 [0,1,0,1,0,0|1,0,1]=4 66 B7R1.4 CC1=C(N)SN=C1 AT21117 [0,1,0,1,0,0|1,0,1]=4 67 B7R1.4 CC1=C(O)C=CS1 AT26691 [0,1,0,1,0,0|1,0,1]=4 68 B7R1.10 CSC1CC(=O)C1 AT20150 [0,1,0,1,0,0|1,0,1]=4 69 B7R1.20 O=C(O)C=C1CC1 AT21198 [0,1,0,1,0,0|0,1,1]=4 70 B7R1.17 CC1(C)CCC1=O P17178 [0,1,0,1,0,0|1,0,1]=4 71 B7R1.17 CC1(C)OCC1=O P17179 [0,1,0,1,0,0|0,1,1]=4 72 B7R1.17 CC1(C)SC[C@@H]1N E72936 [0,1,0,1,0,0|0,0,2]=4 73 B7R1.14 CC1(C)C=CCC1 AC8462 [0,1,0,1,0,0|1,0,1]=4 74 B7R2.5 SC12CC(C1)C2 AT13937 [0,0,0,2,0,0|0,0,2]=4