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|2,0,1]=4 7 B4R0.1 NC(=S)CO D75093 [1,0,0,0,0,0|2,0,0]=3 8 B4R0.1 [2H][C@@H](C)CO D98056 [1,0,0,0,0,0|1,0,1]=3 9 B6R0.1 CC[C@H](N)CCO AT14304 [0,1,0,0,0,0|1,0,2]=4 10 B6R0.1 CC[C@H](N)CCO AT22343 [0,1,0,0,0,0|1,0,2]=4 11 B6R0.1 CC[C@H](N)CCO AT22346 [0,1,0,0,0,0|1,0,2]=4 12 B6R0.1 N[C@H](CF)CCO AT24448 [0,1,0,0,0,0|1,0,2]=4 13 B6R0.1 N[C@H](CO)CCO D75100 [0,1,0,0,0,0|1,0,2]=4 14 B6R0.1 OCC[C@H](O)CCl AT21895 [0,1,0,0,0,0|1,0,2]=4 15 B6R0.2 CC(N)CC(C)O AT23544 [0,1,0,0,0,0|1,0,2]=4 16 B6R0.2 C[C@H](N)CN(C)C AT11416 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.3 CC(C)[C@@H](F)CO AT16234 [0,1,0,0,0,0|0,0,2]=3 18 B6R0.3 CC(C)[C@@H](N)CF AC4773 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.3 CC(C)[C@@H](N)CF AC5313 [0,1,0,0,0,0|1,0,2]=4 20 B6R0.3 CC(C)[C@@H](N)CF AC7091 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.3 CC(C)[C@@H](N)CO AT21568 [0,1,0,0,0,0|0,0,2]=3 22 B6R0.3 C[C@H](O)C(=N)NO AT25257 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.4 CC(=O)CCCN C77428 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.4 NC\C=C/C(=O)O AT20734 [0,1,0,0,0,0|3,0,0]=4 25 B6R0.4 NC\C=C\C(=O)O AT20733 [0,1,0,0,0,0|3,0,0]=4 26 B6R0.5 CC(C)(F)CCN P14068 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.5 CC(C)(F)CCO AT22034 [0,1,0,0,0,0|0,0,2]=3 28 B6R0.5 CC(C)(O)CCCl D86387 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.5 C[Si](C)(C)OCCl AC9008 [0,1,0,0,0,0|2,1,0]=4 30 B6R1.2 CC1=NNCC1 D76466 [0,0,0,1,0,0|2,0,1]=4 31 B6R1.2 NC1=COC=C1 AC9528 [0,0,0,1,0,0|1,0,2]=4 32 B6R1.2 O=C1C=COC1 D75288 [0,0,0,1,0,0|1,0,1]=3 33 B6R1.3 NCCN1CC1 P18027 [0,0,0,1,0,0|2,0,1]=4 34 B6R1.3 OCC[C@H]1CO1 D72936 [0,0,0,1,0,0|1,0,2]=4 35 B6R1.3 OCC[C@H]1CO1 D74321 [0,0,0,1,0,0|1,0,2]=4 36 B6R1.5 C[C@H]1C[C@@H](O)C1 P20283 [0,0,0,1,0,0|0,0,2]=3 37 B6R1.5 O=C1C[C@H](F)N1 D72810 [0,0,0,1,0,0|3,0,0]=4 38 B6R1.5 OC1=C[C@@H](F)C1 F18634 [0,0,0,1,0,0|2,0,0]=3 39 B6R1.5 OC1CC(Br)C1 AT17315 [0,0,0,1,0,0|1,0,2]=4 40 B6R1.5 O[C@H]1C[C@@H](Br)C1 AT12399 [0,0,0,1,0,0|1,0,2]=4 41 B6R1.5 O[C@H]1C[C@@H](F)C1 P12413 [0,0,0,1,0,0|1,0,2]=4 42 B6R1.5 O[C@H]1C[C@H](Cl)C1 AT13084 [0,0,0,1,0,0|1,0,2]=4 43 B6R1.8 CC1CC1CN E73335 [0,0,0,1,0,0|1,0,2]=4 44 B6R1.8 C[C@H]1C[C@@H]1CBr 55227 [0,0,0,1,0,0|1,0,2]=4 45 B6R1.8 C[C@H]1C[C@@H]1CBr AT23414 [0,0,0,1,0,0|1,0,2]=4 46 B6R1.8 C[C@H]1C[C@@H]1CBr AT23416 [0,0,0,1,0,0|1,0,2]=4 47 B6R1.8 C[C@H]1C[C@@H]1CN 73150 [0,0,0,1,0,0|1,0,2]=4 48 B6R1.8 C[C@H]1C[C@@H]1CO AT23417 [0,0,0,1,0,0|0,0,2]=3 49 B6R1.8 C[C@H]1C[C@@H]1CO AT23419 [0,0,0,1,0,0|0,0,2]=3 50 B6R1.8 N[C@H]1C[C@@H]1CO AT13340 [0,0,0,1,0,0|1,0,2]=4 51 B6R1.8 N[C@H]1C[C@H]1CO AT12843 [0,0,0,1,0,0|1,0,2]=4 52 B6R1.8 OCC1CC1Cl AT20161 [0,0,0,1,0,0|1,0,2]=4 53 B6R1.8 OC[C@@H]1C[C@@H]1F 97730 [0,0,0,1,0,0|1,0,2]=4 54 B6R1.8 OC[C@@H]1C[C@@H]1F CS3456 [0,0,0,1,0,0|1,0,2]=4 55 B6R1.8 OC[C@@H]1C[C@@H]1F CS3462 [0,0,0,1,0,0|1,0,2]=4 56 B6R1.8 OC[C@H]1C[C@@H]1F CS3465 [0,0,0,1,0,0|1,0,2]=4 57 B6R1.9 CC1(C)C[C@@H]1O P19509 [0,0,0,1,0,0|0,0,2]=3 58 B6R1.10 CC1(C)CCN1 AT11216 [0,0,0,1,0,0|1,0,2]=4 59 B6R1.11 CC(C)[C@@H]1CO1 AT11291 [0,0,0,1,0,0|0,0,2]=3 60 B6R1.11 CC(C)[C@@H]1CO1 AT11292 [0,0,0,1,0,0|0,0,2]=3 61 B3R0.1 [2H]CCO D98012 [2,0,0,0,0,0|1,0,1]=4 62 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|1,0,1]=4 63 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|1,0,1]=4 64 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|1,0,0]=3 65 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.3 C[C@@H](CN)CO 70250 [1,1,0,0,0,0|0,0,1]=3 67 B5R0.3 NC[C@H](F)CO AT21905 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.3 NC[C@H](N)CO D75091 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.3 NC[C@H](N)CO D75092 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.3 N[C@@H](CO)CF D75094 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.3 O=C(CO)CBr AC6051 [1,1,0,0,0,0|1,0,0]=3 72 B5R0.3 OC[C@H](O)CF AT22386 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.4 CC(C)(F)CN F53132 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.5 CC(=O)[C@H](C)N 91521 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.5 CC(C)[C@H](C)N AC5874 [1,1,0,0,0,0|0,0,2]=4 76 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [1,1,0,0,0,0|1,0,1]=4 77 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.2 N#C\C=C\CBr AT10435 [1,1,0,0,0,0|1,0,1]=4 79 B7R0.3 C[C@H](CN)CCCO AC9867 [0,2,0,0,0,0|0,0,2]=4 80 B7R0.3 C\C=C(/C)CCCC T72329 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.3 O=C(CO)NCCO D86391 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.10 CON(C)C(=O)CF 78564 [0,2,0,0,0,0|2,0,0]=4 83 B5R1.2 C[C@H]1CCN1 S11047 [1,0,0,1,0,0|1,0,1]=4 84 B5R1.4 CC1CC1Br AT22556 [1,0,0,1,0,0|1,0,1]=4 85 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [1,0,0,1,0,0|1,0,1]=4 86 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [1,0,0,1,0,0|1,0,1]=4 87 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [1,0,0,1,0,0|1,0,1]=4 88 B5R1.4 NC1CC1O 92033 [1,0,0,1,0,0|1,0,1]=4 89 B7R1.1 BrCC1=NON=C1 D73995 [0,1,0,1,0,0|2,0,0]=4 90 B7R1.1 NCC1=CON=C1 P10602 [0,1,0,1,0,0|1,0,1]=4 91 B7R1.1 OCC1=NOCC1 92945 [0,1,0,1,0,0|1,0,1]=4 92 B7R1.2 CC1=NOC(Br)=C1 AT19745 [0,1,0,1,0,0|1,0,1]=4 93 B7R1.2 C[C@@H]1C[C@H](O)CN1 F13012 [0,1,0,1,0,0|0,0,2]=4 94 B7R1.2 C[C@H]1C[C@H](O)CN1 F13847 [0,1,0,1,0,0|0,0,2]=4 95 B7R1.4 CC1=CON=C1Br 95082 [0,1,0,1,0,0|1,0,1]=4 96 B7R1.4 C[C@@H]1COC[C@@H]1O 73075 [0,1,0,1,0,0|0,0,2]=4 97 B7R1.4 C[C@H]1COC[C@@H]1N D72913 [0,1,0,1,0,0|0,0,2]=4 98 B7R1.4 C[C@H]1CONC1=O D73580 [0,1,0,1,0,0|1,0,1]=4 99 B7R1.9 NC[C@H]1C[C@@H]1CO AT20739 [0,1,0,1,0,0|0,0,2]=4 100 B7R1.9 OC[C@H]1C[C@@H]1CO AT12393 [0,1,0,1,0,0|0,0,2]=4 101 B7R1.10 CC1CC(CO)C1 57437 [0,1,0,1,0,0|0,0,2]=4 102 B7R1.10 CN[C@H]1C[C@H](O)C1 P15672 [0,1,0,1,0,0|0,0,2]=4 103 B7R1.10 CO[C@H]1CC(=O)N1 D72811 [0,1,0,1,0,0|2,0,0]=4 104 B7R1.10 CSC1CC(O)C1 AT20178 [0,1,0,1,0,0|0,0,2]=4 105 B7R1.10 CS[C@H]1C[C@@H](O)C1 AT20156 [0,1,0,1,0,0|0,0,2]=4 106 B7R1.21 NC1(CCO)CC1 P12555 [0,1,0,1,0,0|0,0,2]=4 107 B7R1.22 OC[C@H](F)C1CC1 P14038 [0,1,0,1,0,0|0,0,2]=4 108 B7R1.16 CC1(O)CC(=O)C1 AT22537 [0,1,0,1,0,0|1,0,1]=4 109 B7R1.16 CC1(O)CC(O)C1 AT22536 [0,1,0,1,0,0|0,0,2]=4 110 B7R1.20 O=C(O)C=C1CC1 AT21198 [0,1,0,1,0,0|0,0,1]=3 111 B7R1.17 CC1(C)CCC1=O P17178 [0,1,0,1,0,0|1,0,1]=4 112 B7R1.17 CC1(C)OCC1=O P17179 [0,1,0,1,0,0|0,0,1]=3 113 B7R1.7 OCCOC1CC1 AT11518 [0,1,0,1,0,0|0,0,2]=4 114 B7R1.14 CC1(C)C=CCC1 AC8462 [0,1,0,1,0,0|1,0,1]=4 115 B7R2.5 OC12CC(C1)C2 P20399 [0,0,0,2,0,0|0,0,2]=4