0 B5R0.3 C#C[C@@H](N)CO F30988 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 C=C[C@@H](N)CC 68012 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 C=C[C@@H](N)CO Y14326 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.3 NC(CF)CF 83730 [0,0,0,0,0,0|3,0,0]=3 4 B4R0.1 C=C[C@H](C)N N11431 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 C[C@H](N)C#N 96735 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 C[C@H](N)CF AC1331 [1,0,0,0,0,0|2,0,0]=3 7 B4R0.2 CNCCF AC6046 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.1 CC[C@H](N)CC#N Y13628 [0,1,0,0,0,0|3,0,0]=4 9 B6R0.1 N#CC[C@H](N)CO Y14487 [0,1,0,0,0,0|2,0,0]=3 10 B6R0.3 CC(C)[C@@H](N)CO Y13602 [0,1,0,0,0,0|2,0,0]=3 11 B6R0.3 C[C@@H](CN)C(=O)O 31999 [0,1,0,0,0,0|2,0,1]=4 12 B6R0.3 N[C@H](CS)S(=O)O D72263 [0,1,0,0,0,0|2,1,0]=4 13 B6R1.2 Cl[C@H]1CCNC1 W15837 [0,0,0,1,0,0|3,0,0]=4 14 B6R1.4 C[C@@H]1NC[C@@H]1F AT24721 [0,0,0,1,0,0|3,0,0]=4 15 B6R1.4 C[C@@H]1NC[C@@H]1O P18431 [0,0,0,1,0,0|2,0,0]=3 16 B6R1.4 C[C@@H]1NC[C@@H]1O P18432 [0,0,0,1,0,0|2,0,0]=3 17 B6R1.4 C[C@@H]1NC[C@@H]1O P18433 [0,0,0,1,0,0|2,0,0]=3 18 B6R1.4 N[C@H]1CC[C@@H]1O D72719 [0,0,0,1,0,0|2,0,0]=3 19 B6R1.4 N[C@H]1CC[C@@H]1O P20951 [0,0,0,1,0,0|2,0,0]=3 20 B6R1.4 N[C@H]1CC[C@@H]1O P20952 [0,0,0,1,0,0|2,0,0]=3 21 B6R1.4 O[C@H]1CC[C@H]1O AT10951 [0,0,0,1,0,0|1,0,0]=2 22 B6R1.6 C#CC1COC1 94349 [0,0,0,1,0,0|2,0,1]=4 23 B6R1.6 NCC1CSC1 39006 [0,0,0,1,0,0|2,1,0]=4 24 B6R1.6 NC[C@H]1CCO1 P21081 [0,0,0,1,0,0|2,0,0]=3 25 B6R1.7 C=CC1(O)CC1 F53569 [0,0,0,1,0,0|2,0,1]=4 26 B6R1.7 CC1(CBr)CC1 D96531 [0,0,0,1,0,0|3,0,0]=4 27 B6R1.7 NCC1(F)CC1 P18486 [0,0,0,1,0,0|3,0,0]=4 28 B6R1.7 OCC1(Cl)CC1 96433 [0,0,0,1,0,0|2,0,0]=3 29 B6R1.8 C[C@@H]1C[C@@H]1CO 55221 [0,0,0,1,0,0|2,0,0]=3 30 B5R0.1 C=CC[C@H](C)N D84793 [1,1,0,0,0,0|2,0,0]=4 31 B5R0.1 C[C@H](N)CC#N 83614 [1,1,0,0,0,0|2,0,0]=4 32 B5R0.4 CC(C)(F)CI AC1604 [1,1,0,0,0,0|2,0,0]=4 33 B5R0.4 CC(C)(F)CN 85780 [1,1,0,0,0,0|2,0,0]=4 34 B5R0.5 CC(N)C(C)O Y13729 [1,1,0,0,0,0|1,0,0]=3 35 B5R0.5 C[C@H](N)[C@H](C)O F16993 [1,1,0,0,0,0|1,0,0]=3 36 B5R0.2 CSCCCCl Y14621 [1,1,0,0,0,0|1,1,0]=4 37 B5R0.2 NOCCON D72368 [1,1,0,0,0,0|2,0,0]=4 38 B7R0.11 CCC[C@](C)(N)CO D75112 [0,2,0,0,0,0|2,0,0]=4 39 B7R0.11 C[C@@](O)(CO)CCO A11223 [0,2,0,0,0,0|0,0,0]=2 40 B7R0.13 C[C@](N)(CO)C(=O)O F15126 [0,2,0,0,0,0|1,0,1]=4 41 B7R0.14 CC(C)(O)[C@@H](F)CN 89813 [0,2,0,0,0,0|2,0,0]=4 42 B7R0.14 N[C@@H](CO)C(F)(F)F N11388 [0,2,0,0,0,0|2,0,0]=4 43 B7R0.14 N[C@@H](CO)C(F)(F)F N11447 [0,2,0,0,0,0|2,0,0]=4 44 B5R1.4 N[C@H]1C[C@@H]1F D78842 [1,0,0,1,0,0|2,0,0]=4 45 B5R1.4 N[C@H]1C[C@@H]1O C93527 [1,0,0,1,0,0|1,0,0]=3 46 B5R1.4 N[C@H]1C[C@H]1N P19582 [1,0,0,1,0,0|2,0,0]=4 47 B5R1.5 NC1(O)CC1 92034 [1,0,0,1,0,0|2,0,0]=4 48 B7R1.1 C#C[C@H]1CCOC1 38451 [0,1,0,1,0,0|2,0,0]=4 49 B7R1.1 OC[C@@H]1C=CCC1 74782 [0,1,0,1,0,0|2,0,0]=4 50 B7R1.2 C[C@@H]1COC(=O)C1 64712 [0,1,0,1,0,0|1,0,1]=4 51 B7R1.2 C[C@@H]1COC(=O)C1 69011 [0,1,0,1,0,0|1,0,1]=4 52 B7R1.2 C[C@@H]1C[C@H](O)CN1 W10042 [0,1,0,1,0,0|2,0,0]=4 53 B7R1.2 C[C@H]1C[C@H](O)CN1 P15836 [0,1,0,1,0,0|2,0,0]=4 54 B7R1.2 C[C@H]1C[C@H](O)CN1 W10041 [0,1,0,1,0,0|2,0,0]=4 55 B7R1.2 N[C@H]1CC[C@H](O)C1 31095 [0,1,0,1,0,0|2,0,0]=4 56 B7R1.2 N[C@H]1CC[C@H](O)C1 P11035 [0,1,0,1,0,0|2,0,0]=4 57 B7R1.2 N[C@H]1CC[C@H](O)C1 W10025 [0,1,0,1,0,0|2,0,0]=4 58 B7R1.2 O[C@H]1CC[C@H](O)C1 P18410 [0,1,0,1,0,0|1,0,0]=3 59 B7R1.4 C[C@@H]1NCC[C@@H]1O C77439 [0,1,0,1,0,0|2,0,0]=4 60 B7R1.4 C[C@@H]1OCC[C@@H]1N 73023 [0,1,0,1,0,0|2,0,0]=4 61 B7R1.4 C[C@H]1NCC[C@@H]1O AT22501 [0,1,0,1,0,0|2,0,0]=4 62 B7R1.4 C[C@H]1NCC[C@@H]1O P21062 [0,1,0,1,0,0|2,0,0]=4 63 B7R1.4 N[C@@H]1COC[C@@H]1N 27748 [0,1,0,1,0,0|2,0,0]=4 64 B7R1.4 N[C@@H]1COC[C@@H]1O P16454 [0,1,0,1,0,0|1,0,0]=3 65 B7R1.4 O[C@@H]1CNC[C@@H]1F P15723 [0,1,0,1,0,0|2,0,0]=4 66 B7R1.6 BrCC[C@H]1CCO1 D79156 [0,1,0,1,0,0|2,0,0]=4 67 B7R1.6 ICC[C@H]1CCO1 D79155 [0,1,0,1,0,0|2,0,0]=4 68 B7R1.6 NCC[C@H]1CCO1 D79157 [0,1,0,1,0,0|2,0,0]=4 69 B7R1.6 NCC[C@H]1CCO1 P17247 [0,1,0,1,0,0|2,0,0]=4 70 B7R1.6 OCC[C@H]1CCO1 D84844 [0,1,0,1,0,0|1,0,0]=3 71 B7R1.6 OCC[C@H]1CCO1 P19429 [0,1,0,1,0,0|1,0,0]=3 72 B7R1.8 CO[C@H]1CC[C@@H]1N P20347 [0,1,0,1,0,0|2,0,0]=4 73 B7R1.8 OCC1CCC1F P19725 [0,1,0,1,0,0|2,0,0]=4 74 B7R1.8 OCC1CCC1O P20965 [0,1,0,1,0,0|1,0,0]=3 75 B7R1.10 O=C1C[C@H](CO)N1 AT19035 [0,1,0,1,0,0|1,0,1]=4 76 B7R1.10 O=C1C[C@H](CO)N1 AT19036 [0,1,0,1,0,0|1,0,1]=4 77 B7R1.21 NC1(CCO)CC1 50078 [0,1,0,1,0,0|2,0,0]=4 78 B7R1.22 N[C@@H](CO)C1CC1 Y13952 [0,1,0,1,0,0|2,0,0]=4 79 B7R1.25 C[C@]1(CO)CCO1 CS1015 [0,1,0,1,0,0|1,0,0]=3 80 B7R1.25 FC1(CI)COC1 32852 [0,1,0,1,0,0|2,0,0]=4 81 B7R1.25 NCC1(N)COC1 39059 [0,1,0,1,0,0|2,0,0]=4 82 B7R1.25 OCC1(O)CNC1 P14885 [0,1,0,1,0,0|1,0,0]=3 83 B7R1.25 OCC1(O)COC1 P16013 [0,1,0,1,0,0|0,0,0]=2 84 B7R1.17 CC1(C)CC[C@@H]1O P17222 [0,1,0,1,0,0|2,0,0]=4 85 B7R1.17 CC1(C)OC[C@@H]1N P17954 [0,1,0,1,0,0|2,0,0]=4 86 B7R1.18 C[C@H](N)C1COC1 79835 [0,1,0,1,0,0|2,0,0]=4 87 B7R1.18 C[C@H](N)C1COC1 79836 [0,1,0,1,0,0|2,0,0]=4 88 B7R1.18 C[C@H](N)C1COC1 83718 [0,1,0,1,0,0|2,0,0]=4 89 B7R1.18 C[C@H](O)C1CNC1 P15030 [0,1,0,1,0,0|2,0,0]=4 90 B7R1.18 C[C@H](O)C1COC1 AT20599 [0,1,0,1,0,0|1,0,0]=3 91 B7R1.18 C[C@H](O)C1COC1 AT20601 [0,1,0,1,0,0|1,0,0]=3 92 B7R1.18 O=C(O)[C@@H]1CCO1 P18794 [0,1,0,1,0,0|1,0,1]=4 93 B7R1.18 O=C(O)[C@@H]1CCO1 P18795 [0,1,0,1,0,0|1,0,1]=4 94 B7R1.23 OC[C@H]1CC1(F)F D97114 [0,1,0,1,0,0|2,0,0]=4 95 B7R1.23 OC[C@H]1CC1(F)F P18897 [0,1,0,1,0,0|2,0,0]=4 96 B7R1.14 C[C@]1(O)CCNC1 95716 [0,1,0,1,0,0|2,0,0]=4 97 B7R1.14 C[C@]1(O)CCNC1 P15825 [0,1,0,1,0,0|2,0,0]=4 98 B7R1.14 C[C@]1(O)CCNC1 P15831 [0,1,0,1,0,0|2,0,0]=4 99 B7R1.29 C#CC1(CO)CC1 P15770 [0,1,0,1,0,0|2,0,0]=4 100 B7R2.16 C1CC2(C1)CO2 AC8443 [0,0,0,2,0,0|2,0,0]=4 101 B7R2.16 C1OCC12CO2 AT11436 [0,0,0,2,0,0|1,0,0]=3