0 B5R0.1 CNC[C@H](C)O C77457 [0,0,0,0,0,0|4,0,0]=4 1 B5R0.1 C[C@H](F)CCN D76461 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 C[C@H](N)CCF AT11794 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 C[C@H](O)CCN D77178 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 C#C[C@H](C)N D86216 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 CN(N)C=O D74578 [1,0,0,0,0,0|2,0,0]=3 6 B4R0.1 C[C@H](N)C#N 96734 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 [2H][C@@H](C)CO D98056 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.1 C=CC[C@H](N)CF AT24441 [0,1,0,0,0,0|3,0,0]=4 9 B6R0.1 C=CC[C@H](O)CN AT10909 [0,1,0,0,0,0|3,0,0]=4 10 B6R0.1 C=CC[C@H](O)CN AT10910 [0,1,0,0,0,0|3,0,0]=4 11 B6R0.3 C=C[C@@H](C)[C@H](C)O E71487 [0,1,0,0,0,0|3,0,0]=4 12 B6R0.3 C=C[C@@H](C)[C@H](C)O E71488 [0,1,0,0,0,0|3,0,0]=4 13 B6R0.3 CC(C)[C@@H](F)CO AT16234 [0,1,0,0,0,0|1,0,2]=4 14 B6R0.3 CC(C)[C@@H](N)CF AC4773 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.3 CC(C)[C@@H](N)CF AC5313 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.3 CC(C)[C@@H](N)CF AC7091 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.3 CC(C)[C@@H](N)CO AT21568 [0,1,0,0,0,0|1,0,2]=4 18 B6R0.5 C#CCC(C)(C)C AT23213 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.5 CC(C)(F)CCN P14068 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.5 CC(C)(F)CCO AT22034 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.5 CC(C)(O)CCCl D86387 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.5 CC(C)(O)CON D75282 [0,1,0,0,0,0|3,0,0]=4 23 B6R0.5 C[N+](C)(C)CC=O C77425 [0,1,0,0,0,0|2,0,0]=3 24 B6R0.5 C[Si](C)(C)OCCl AC9008 [0,1,0,0,0,0|1,1,1]=4 25 B6R1.2 CN1CC=CC1 A10777 [0,0,0,1,0,0|3,0,0]=4 26 B6R1.5 C[C@H]1C[C@@H](O)C1 P20283 [0,0,0,1,0,0|1,0,2]=4 27 B6R1.5 O=C1C[C@H](F)N1 D72810 [0,0,0,1,0,0|2,0,0]=3 28 B6R1.5 OC1=C[C@@H](F)C1 F18634 [0,0,0,1,0,0|2,0,1]=4 29 B6R1.8 CC1CC1CN E73335 [0,0,0,1,0,0|2,0,1]=4 30 B6R1.8 C[C@H]1C[C@@H]1C=O AT23548 [0,0,0,1,0,0|1,0,0]=2 31 B6R1.8 C[C@H]1C[C@@H]1CBr 55227 [0,0,0,1,0,0|2,0,1]=4 32 B6R1.8 C[C@H]1C[C@@H]1CBr AT23414 [0,0,0,1,0,0|2,0,1]=4 33 B6R1.8 C[C@H]1C[C@@H]1CBr AT23416 [0,0,0,1,0,0|2,0,1]=4 34 B6R1.8 C[C@H]1C[C@@H]1CN 73150 [0,0,0,1,0,0|2,0,1]=4 35 B6R1.8 C[C@H]1C[C@@H]1CO AT23417 [0,0,0,1,0,0|1,0,2]=4 36 B6R1.8 C[C@H]1C[C@@H]1CO AT23419 [0,0,0,1,0,0|1,0,2]=4 37 B6R1.8 O=CC1CC1Cl C77400 [0,0,0,1,0,0|2,0,0]=3 38 B6R1.9 CC1(C)C[C@@H]1O P19509 [0,0,0,1,0,0|1,0,2]=4 39 B6R1.10 CC1(C)CCN1 AT11216 [0,0,0,1,0,0|2,0,1]=4 40 B6R1.11 CC(C)[C@@H]1CO1 AT11291 [0,0,0,1,0,0|1,0,2]=4 41 B6R1.11 CC(C)[C@@H]1CO1 AT11292 [0,0,0,1,0,0|1,0,2]=4 42 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|1,0,1]=4 43 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|1,0,1]=4 44 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|1,0,1]=4 45 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|1,0,1]=4 46 B5R0.3 C[C@@H](CN)CO 70250 [1,1,0,0,0,0|0,0,2]=4 47 B5R0.4 CC(C)(F)C#N D86389 [1,1,0,0,0,0|1,0,1]=4 48 B5R0.4 CC(C)(F)CN F53132 [1,1,0,0,0,0|1,0,1]=4 49 B5R0.5 CC(=O)[C@H](C)N 91521 [1,1,0,0,0,0|1,0,0]=3 50 B5R0.5 CC(C)[C@H](C)N AC5874 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,1,0,0,0,0|1,0,0]=3 52 B5R0.2 CCOCC=O AT18655 [1,1,0,0,0,0|0,0,0]=2 53 B5R0.2 O=CCCCBr AT24507 [1,1,0,0,0,0|1,0,0]=3 54 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,2,0,0,0,0|1,0,0]=3 55 B7R0.2 C[C@@H](CN)OC(F)F AT14877 [0,2,0,0,0,0|1,0,1]=4 56 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [0,2,0,0,0,0|2,0,0]=4 57 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [0,2,0,0,0,0|2,0,0]=4 58 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [0,2,0,0,0,0|2,0,0]=4 59 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [0,2,0,0,0,0|2,0,0]=4 60 B7R0.9 CC(F)(F)CC(=O)O H11192 [0,2,0,0,0,0|2,0,0]=4 61 B7R0.9 CP(C)(=O)CC(=O)O D76431 [0,2,0,0,0,0|2,0,0]=4 62 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,2,0,0,0,0|2,0,0]=4 63 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,2,0,0,0,0|2,0,0]=4 64 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,2,0,0,0,0|2,0,0]=4 65 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,2,0,0,0,0|2,0,0]=4 66 B7R0.13 [2H]C([2H])(C=O)C(C)C D98155 [0,2,0,0,0,0|1,0,0]=3 67 B7R0.6 C[C@H](N)CCC(=O)O D75535 [0,2,0,0,0,0|2,0,0]=4 68 B5R1.2 C[C@H]1CCN1 S11047 [1,0,0,1,0,0|1,0,1]=4 69 B5R1.4 CC1CC1Br AT22556 [1,0,0,1,0,0|1,0,1]=4 70 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [1,0,0,1,0,0|1,0,1]=4 71 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [1,0,0,1,0,0|1,0,1]=4 72 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [1,0,0,1,0,0|1,0,1]=4 73 B7R1.1 NC[C@@H]1C=CCC1 E73245 [0,1,0,1,0,0|2,0,0]=4 74 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,1,0,1,0,0|1,0,0]=3 75 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,1,0,1,0,0|1,0,0]=3 76 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,1,0,1,0,0|1,0,0]=3 77 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,1,0,1,0,0|1,0,0]=3 78 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,1,0,1,0,0|1,0,0]=3 79 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [0,1,0,1,0,0|2,0,0]=4 80 B7R1.5 CCO[C@H]1C[C@@H]1N AT11448 [0,1,0,1,0,0|1,0,1]=4 81 B7R1.10 CO[C@H]1CC(=O)N1 D72811 [0,1,0,1,0,0|1,0,0]=3 82 B7R1.10 CSC1CC(=O)C1 AT20150 [0,1,0,1,0,0|1,0,0]=3 83 B7R1.10 O=C1C[C@H](CBr)O1 AC5920 [0,1,0,1,0,0|0,0,0]=2 84 B7R1.21 O=CCC1(F)CC1 AT21838 [0,1,0,1,0,0|1,0,0]=3 85 B7R1.22 O=CC(=O)C1CC1 D74797 [0,1,0,1,0,0|1,0,0]=3 86 B7R1.27 CC[C@]1(C)ON1C C11698 [0,1,0,1,0,0|2,0,0]=4 87 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,1,0,1,0,0|1,0,0]=3 88 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,1,0,1,0,0|1,0,0]=3 89 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [0,1,0,1,0,0|2,0,0]=4 90 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [0,1,0,1,0,0|2,0,0]=4 91 B7R1.16 CC1(O)CC(=O)C1 AT22537 [0,1,0,1,0,0|1,0,0]=3 92 B7R1.20 NC(=O)CC1CC1 D72924 [0,1,0,1,0,0|1,0,0]=3 93 B7R1.20 O=C(Cl)OC1CC1 C77415 [0,1,0,1,0,0|0,0,0]=2 94 B7R1.20 O=C(O)C=C1CC1 AT21198 [0,1,0,1,0,0|1,0,1]=4 95 B7R1.17 CC1(C)CCC1=O P17178 [0,1,0,1,0,0|1,0,0]=3 96 B7R1.17 CC1(C)CNC1=O D72852 [0,1,0,1,0,0|1,0,0]=3 97 B7R1.17 CC1(C)OCC1=O P17179 [0,1,0,1,0,0|0,0,0]=2 98 B7R1.23 CC1(C)O[C@H]1CBr AC8137 [0,1,0,1,0,0|1,0,1]=4 99 B7R1.23 O=C[C@H]1CC1(F)F AT12578 [0,1,0,1,0,0|2,0,0]=4 100 B7R1.7 OCCOC1CC1 AT11518 [0,1,0,1,0,0|0,0,2]=4 101 B7R1.14 CC1(C)C=CCC1 AC8462 [0,1,0,1,0,0|2,0,0]=4