0 B9R1.6 CC(C)C1CCNCC1 4089572 [0,0,0,0,0,0|3,0,1]=4 1 B9R1.6 CC(O)C1CCNCC1 4087900 [0,0,0,0,0,0|2,0,1]=3 2 B9R1.6 CN(C)C1CCCNC1 4090893 [0,0,0,0,0,0|4,0,0]=4 3 B9R1.6 O=C(O)C1=CCCNC1 4088590 [0,0,0,0,0,0|1,0,2]=3 4 B9R1.6 O=C(O)C1CCSCN1 4088340 [0,0,0,0,0,0|2,0,0]=2 5 B9R1.6 O=C(O)C1COCCO1 4016984 [0,0,0,0,0,0|2,0,0]=2 6 B8R1.2 CNC1CCSCC1 4090591 [1,0,0,0,0,0|3,0,0]=4 7 B8R1.2 NCC1CCCCO1 4003524 [1,0,0,0,0,0|2,0,1]=4 8 B8R1.2 NCC1CCCOC1 4088037 [1,0,0,0,0,0|2,0,1]=4 9 B8R1.2 OC[C@@H]1COCCN1 4037816 [1,0,0,0,0,0|2,0,1]=4 10 B8R1.2 OC[C@H]1COCCN1 4037199 [1,0,0,0,0,0|2,0,1]=4 11 B10R1.13 CN1CCC(C(=O)O)CC1 4088806 [0,1,0,0,0,0|1,0,0]=2 12 B10R1.13 O=C1CNC(C(=O)O)CN1 4049792 [0,1,0,0,0,0|2,0,1]=4 13 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 4043934 [0,1,0,0,0,0|2,0,1]=4 14 B10R1.15 CNC(=O)C1CCCCN1 4088672 [0,1,0,0,0,0|2,0,0]=3 15 B10R1.15 CNC(=O)C1CCCNC1 4090914 [0,1,0,0,0,0|2,0,0]=3 16 B10R1.15 COC(=O)C1CNCCO1 4088946 [0,1,0,0,0,0|2,0,0]=3 17 B10R1.15 COC(=O)[C@@H]1CNCCO1 4098226 [0,1,0,0,0,0|2,0,0]=3 18 B10R1.61 CN1CCCCC1C(=O)O 4089496 [0,1,0,0,0,0|1,0,0]=2 19 B10R1.61 CN1CCNCC1C(=O)O 4089723 [0,1,0,0,0,0|2,0,0]=3 20 B10R1.61 CN1CCOCC1C(=O)O 4402104 [0,1,0,0,0,0|2,0,0]=3 21 B10R1.61 NC(=O)[C@@H]1CC=CC[C@H]1N 4088735 [0,1,0,0,0,0|1,0,2]=4 22 B10R1.61 NC(=O)[C@@H]1CCCC[C@H]1N 4047092 [0,1,0,0,0,0|1,0,0]=2 23 B10R1.61 NC(=O)[C@H]1CCCC[C@H]1N 4031246 [0,1,0,0,0,0|1,0,0]=2 24 B10R1.61 NC(=O)[C@H]1CCCC[C@H]1N 4090440 [0,1,0,0,0,0|1,0,0]=2 25 B10R1.113 CC(=O)N1CCCC(N)C1 4089265 [0,1,0,0,0,0|2,0,0]=3 26 B10R1.113 CN(C)[C@@H]1CCC[C@@H](O)C1 4038574 [0,1,0,0,0,0|3,0,0]=4 27 B10R1.113 CN1CCNC(C(=O)O)C1 4090798 [0,1,0,0,0,0|2,0,0]=3 28 B10R1.363 CC1(C(=O)O)CCCNC1 4091028 [0,1,0,0,0,0|1,0,0]=2 29 B10R1.363 CC1(C(=O)O)CCNCC1 4090206 [0,1,0,0,0,0|1,0,0]=2 30 B10R1.363 CC1(C(N)=O)CCNCC1 4089906 [0,1,0,0,0,0|2,0,0]=3 31 B10R1.363 O=C(O)C1(O)CCNCC1 4088833 [0,1,0,0,0,0|1,0,0]=2 32 B8R1.7 CC(N)C1CCCC1 4090794 [0,0,0,0,1,0|2,0,1]=4 33 B10R1.18 N=C(N)NC1CCCCC1 4089027 [0,0,0,0,0,1|2,0,0]=3 34 B10R1.18 NC(=O)CC1CNCCO1 4021651 [0,0,0,0,0,1|3,0,0]=4 35 B10R1.18 O=C(O)CC1CNCCO1 4089101 [0,0,0,0,0,1|2,0,0]=3 36 B10R1.18 O=C(O)CC1COCCO1 4016657 [0,0,0,0,0,1|2,0,0]=3 37 B10R1.18 O=C(O)CN1CCSCC1 3002547 [0,0,0,0,0,1|2,0,0]=3 38 B10R1.348 O=C(O)C1CCCCCN1 4140254 [0,0,0,0,0,1|0,0,0]=1 39 B7R0.5 CNCC(C)C(=O)O 4088272 [1,0,1,0,0,0|1,0,0]=3 40 B7R1.3 NC1CCOCC1 4003544 [2,0,0,0,0,0|2,0,0]=4 41 B7R1.3 NC1CCOCC1 4089666 [2,0,0,0,0,0|2,0,0]=4 42 B7R1.3 N[C@@H]1CCCOC1 4095390 [2,0,0,0,0,0|2,0,0]=4 43 B7R1.3 N[C@H]1CCCOC1 4105155 [2,0,0,0,0,0|2,0,0]=4 44 B9R1.1 CCC1CCC(N)CC1 3018386 [1,1,0,0,0,0|1,0,1]=4 45 B9R1.1 CN1CCC(C=O)CC1 4088425 [1,1,0,0,0,0|1,0,0]=3 46 B9R1.1 COC1CCC(N)CC1 4100479 [1,1,0,0,0,0|2,0,0]=4 47 B9R1.1 CO[C@H]1CC[C@@H](N)CC1 4048378 [1,1,0,0,0,0|2,0,0]=4 48 B9R1.1 CO[C@H]1CC[C@H](N)CC1 4087947 [1,1,0,0,0,0|2,0,0]=4 49 B9R1.2 NCC1CCCC(O)C1 4023807 [1,1,0,0,0,0|1,0,1]=4 50 B9R1.2 NC[C@@H]1CCC[C@@H](O)C1 4110384 [1,1,0,0,0,0|1,0,1]=4 51 B9R1.2 NC[C@H]1CCC[C@@H](O)C1 4110840 [1,1,0,0,0,0|1,0,1]=4 52 B9R1.2 N[C@@H]1CCC[C@@H](CO)C1 4091236 [1,1,0,0,0,0|0,0,1]=3 53 B9R1.2 N[C@H]1CCC[C@@H](CO)C1 4091300 [1,1,0,0,0,0|0,0,1]=3 54 B9R1.2 N[C@H]1CCC[C@@H](CO)C1 4108241 [1,1,0,0,0,0|0,0,1]=3 55 B9R1.8 CNCC1CCCCC1 4088652 [1,1,0,0,0,0|1,0,1]=4 56 B9R1.8 COCC1CCCCN1 4090582 [1,1,0,0,0,0|1,0,1]=4 57 B9R1.8 COCC1CCCNC1 4091076 [1,1,0,0,0,0|1,0,1]=4 58 B9R1.8 COCC1CCNCC1 4090236 [1,1,0,0,0,0|1,0,1]=4 59 B9R1.15 CNC1CCCCC1O 4105003 [1,1,0,0,0,0|2,0,0]=4 60 B9R1.15 CN[C@@H]1CCCC[C@@H]1O 4050792 [1,1,0,0,0,0|2,0,0]=4 61 B9R1.118 CC1(CO)CCCCN1 4041037 [1,1,0,0,0,0|1,0,1]=4 62 B9R1.118 CC1(CO)CCNCC1 4089699 [1,1,0,0,0,0|1,0,1]=4 63 B9R1.118 N#CC1(N)CCCCC1 4088929 [1,1,0,0,0,0|1,0,1]=4 64 B9R1.118 OCC1(O)CCCNC1 4089505 [1,1,0,0,0,0|1,0,1]=4 65 B9R1.11 CNC(=O)C1CCCN1 4018265 [0,1,0,0,1,0|2,0,0]=4 66 B9R1.11 CNC(=O)C1CCNC1 4029785 [0,1,0,0,1,0|2,0,0]=4 67 B9R1.11 CNC(=O)[C@@H]1CCCN1 4088702 [0,1,0,0,1,0|2,0,0]=4 68 B9R1.11 CNC(=O)[C@H]1CCCN1 4090109 [0,1,0,0,1,0|2,0,0]=4 69 B9R1.11 NCC(=O)N1CCCC1 4088472 [0,1,0,0,1,0|2,0,0]=4 70 B9R1.41 CN1CCC[C@H]1C(=O)O 4090456 [0,1,0,0,1,0|1,0,0]=3 71 B9R1.41 CN1CSC[C@H]1C(=O)O 4088259 [0,1,0,0,1,0|2,0,0]=4 72 B9R1.41 C[C@H]1OCC[C@H]1C(=O)O 4061662 [0,1,0,0,1,0|1,0,0]=3 73 B9R1.163 CC1(C(=O)O)CCCN1 4090777 [0,1,0,0,1,0|1,0,0]=3 74 B9R1.163 CC1(C(=O)O)OCCO1 4043288 [0,1,0,0,1,0|2,0,0]=4 75 B9R1.163 C[C@@]1(C(=O)O)CCCN1 4142038 [0,1,0,0,1,0|1,0,0]=3 76 B11R1.20 CN1CCC(CC(=O)O)CC1 4087854 [0,1,0,0,0,1|1,0,0]=3 77 B11R1.20 NC(=O)CN1CCC(N)CC1 4088839 [0,1,0,0,0,1|2,0,0]=4 78 B11R1.20 NC1CCN(CC(=O)O)CC1 4089155 [0,1,0,0,0,1|1,0,0]=3 79 B11R1.36 CC(C(=O)O)C1CCNCC1 4089641 [0,1,0,0,0,1|1,0,0]=3 80 B11R1.36 CC(C(=O)O)N1CCCCC1 4090458 [0,1,0,0,0,1|1,0,0]=3 81 B11R1.36 CC(C(=O)O)N1CCOCC1 4088945 [0,1,0,0,0,1|2,0,0]=4 82 B11R1.40 COC(=O)CN1CCNCC1 4090906 [0,1,0,0,0,1|2,0,0]=4 83 B11R1.86 CN1CCCCC1CC(=O)O 4014978 [0,1,0,0,0,1|1,0,0]=3 84 B11R1.497 O=C1CCCCC(C(=O)O)N1 4038630 [0,1,0,0,0,1|0,0,1]=3 85 B11R1.3 CCN1CCC(C(=O)O)CC1 4089226 [0,2,0,0,0,0|1,0,0]=3 86 B11R1.22 CCC(=O)N1CCC(N)CC1 4090605 [0,2,0,0,0,0|2,0,0]=4 87 B11R1.220 CN1CCC(O)(C(=O)O)CC1 4090361 [0,2,0,0,0,0|1,0,0]=3 88 B11R1.222 COC(=O)[C@@H]1NCCO[C@H]1C 4037949 [0,2,0,0,0,0|2,0,0]=4 89 B11R1.222 COC(=O)[C@H]1CNCC[C@@H]1O 4046401 [0,2,0,0,0,0|1,0,0]=3 90 B11R1.878 CNC(=O)C1(C)CCCNC1 4088298 [0,2,0,0,0,0|2,0,0]=4 91 B11R1.878 COC(=O)C1(C)CCCCN1 4090003 [0,2,0,0,0,0|1,0,0]=3 92 B11R1.878 COC(=O)C1(C)CCNCC1 4090274 [0,2,0,0,0,0|1,0,0]=3 93 B11R1.53 CCN1CCCCC1C(=O)O 4088207 [0,2,0,0,0,0|1,0,0]=3 94 B11R1.167 CN1CC[C@@H](O)[C@H](C(=O)O)C1 4009741 [0,2,0,0,0,0|1,0,0]=3 95 B11R1.266 CC(=O)N1CCCC(CN)C1 4088408 [0,2,0,0,0,0|2,0,0]=4 96 B11R1.266 CCN1CCCC(C(=O)O)C1 4090631 [0,2,0,0,0,0|1,0,0]=3 97 B11R1.730 CC1(C)CC(C(=O)O)CCO1 4400231 [0,2,0,0,0,0|1,0,0]=3 98 B11R1.730 O=C(O)C1CCCS(=O)(=O)C1 4037501 [0,2,0,0,0,0|1,0,0]=3 99 B11R1.1074 CCC1(C(=O)O)CCCCN1 4090115 [0,2,0,0,0,0|1,0,0]=3 100 B11R1.1074 CCC1(C(=O)O)CCNCC1 4089530 [0,2,0,0,0,0|1,0,0]=3 101 B11R1.1074 CCC1(C(N)=O)CCNCC1 4088649 [0,2,0,0,0,0|2,0,0]=4 102 B9R1.7 NCCC1CCC(=O)N1 4110733 [0,0,1,1,0,0|2,0,0]=4 103 B9R1.7 O=C1CC[C@@H](CCO)N1 4046046 [0,0,1,1,0,0|2,0,0]=4 104 B9R1.7 O=C1CC[C@H](CCO)N1 4054374 [0,0,1,1,0,0|2,0,0]=4 105 B9R1.13 O=C(O)CC1=CCCC1 4042684 [0,0,1,1,0,0|0,0,2]=4 106 B9R1.13 O=C(O)CC1CCCN1 4090243 [0,0,1,1,0,0|1,0,0]=3 107 B9R1.59 CCC[C@H]1C[C@H]1C(=O)O 4003600 [0,0,1,1,0,0|0,0,0]=2 108 B9R1.69 C[C@@H]1CN[C@H](C)C(=O)N1 4054379 [0,0,1,1,0,0|2,0,0]=4 109 B9R1.69 C[C@@H]1NC[C@@H](C)NC1=O 4082967 [0,0,1,1,0,0|2,0,0]=4 110 B9R1.69 C[C@H]1CN[C@@H](C)C(=O)N1 4084559 [0,0,1,1,0,0|2,0,0]=4 111 B9R1.69 C[C@H]1CN[C@H](C)C(=O)N1 4059417 [0,0,1,1,0,0|2,0,0]=4 112 B9R1.95 COC1CC(C(=O)O)C1 4029580 [0,0,1,1,0,0|1,0,0]=3 113 B9R1.95 CO[C@H]1C[C@H](C(=O)O)C1 4058431 [0,0,1,1,0,0|1,0,0]=3 114 B9R1.110 CC(C(=O)O)N1CCC1 4045545 [0,0,1,1,0,0|1,0,0]=3 115 B9R2.7 O=C1C[C@@H]2CCO[C@H]12 4059800 [0,0,0,1,1,0|2,0,0]=4 116 B9R2.39 O=C1N[C@@H]2CN[C@H]1C2 4082172 [0,0,0,1,1,0|2,0,0]=4 117 B11R2.10 O=C1C[C@@H]2CCNC[C@@H]2N1 4110831 [0,0,0,1,0,1|2,0,0]=4 118 B11R2.10 O=C1C[C@@H]2CNCC[C@@H]2N1 4110830 [0,0,0,1,0,1|2,0,0]=4 119 B11R2.10 O=C1N[C@@H]2CNCC[C@H]2O1 4110712 [0,0,0,1,0,1|1,0,0]=3 120 B11R2.10 O=C1N[C@H]2CNCC[C@H]2O1 4091318 [0,0,0,1,0,1|1,0,0]=3 121 B11R2.824 O=C(O)[C@@H]1[C@@H]2CC[C@H]1CN2 4042145 [0,0,0,1,0,1|1,0,0]=3 122 B11R2.1 O=C1OC[C@@H]2CNCCN12 4096298 [0,1,0,1,0,0|2,0,0]=4 123 B11R2.845 O=C(O)[C@@H]1C[C@@H]2C=C[C@H]1C2 4101659 [0,1,0,1,0,0|0,0,2]=4 124 B7R1.1 OC[C@@H]1CCNC1 4098010 [1,0,0,0,1,0|1,0,1]=4 125 B9R1.89 CNC1CCCCCC1 4089903 [1,0,0,0,0,1|2,0,0]=4 126 B11R1.91 NC(=O)CCC1CCNCC1 4089411 [0,0,0,0,0,2|2,0,0]=4 127 B11R1.91 O=C(O)CCC1CCCCN1 4088548 [0,0,0,0,0,2|1,0,0]=3 128 B11R1.91 O=C(O)CCC1CCCNC1 4089777 [0,0,0,0,0,2|1,0,0]=3 129 B11R1.91 O=C(O)CCC1CCNCC1 4090158 [0,0,0,0,0,2|1,0,0]=3 130 B11R1.91 O=C(O)CCN1CCOCC1 4089309 [0,0,0,0,0,2|2,0,0]=4