0 B6R0.1 CCOC(C)CN 4089019 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.1 CNCC(C)OC 4089097 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.1 NCCC(O)CO 4051484 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.2 COCCNN 4050590 [1,0,0,0,0,0|3,0,0]=4 4 B5R0.2 COCCNN 4089703 [1,0,0,0,0,0|3,0,0]=4 5 B5R0.2 NNCCCO 4090002 [1,0,0,0,0,0|2,0,0]=3 6 B5R0.3 C=C(CC)CN 4074283 [1,0,0,0,0,0|1,0,2]=4 7 B5R0.3 CCC(C)NC 4039876 [1,0,0,0,0,0|1,0,0]=2 8 B5R0.3 CCC(C)NC 4089297 [1,0,0,0,0,0|1,0,0]=2 9 B5R0.3 COC(C)CN 4089925 [1,0,0,0,0,0|2,0,0]=3 10 B5R0.3 CO[C@@H](C)C#N 4030194 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.3 CO[C@@H](C)CO 4031352 [1,0,0,0,0,0|1,0,0]=2 12 B7R0.2 CC[C@@H](N)CN(C)C 4066349 [0,1,0,0,0,0|3,0,0]=4 13 B7R0.2 CC[C@H](N)CN(C)C 4069075 [0,1,0,0,0,0|3,0,0]=4 14 B7R0.2 CNC(C)CC(=O)O 4090195 [0,1,0,0,0,0|1,0,1]=3 15 B7R0.3 CCC(=O)NCCN 4028425 [0,1,0,0,0,0|2,0,1]=4 16 B7R0.3 CCCOC(C)CN 4089733 [0,1,0,0,0,0|2,0,0]=3 17 B7R0.3 CCN(C)CCNC 4027628 [0,1,0,0,0,0|2,0,0]=3 18 B7R0.7 CCCC(C)NCC 4090739 [0,1,0,0,0,0|1,0,0]=2 19 B7R0.11 CCS(=O)(=O)CCN 4089975 [0,1,0,0,0,0|3,0,0]=4 20 B7R0.11 COCC(C)(C)CN 4090889 [0,1,0,0,0,0|3,0,0]=4 21 B7R1.1 CCC1C=CCN1 4090190 [0,0,0,1,0,0|2,0,1]=4 22 B7R1.1 CNC1CCOC1 4003583 [0,0,0,1,0,0|1,0,0]=2 23 B7R1.1 COC1CCNC1 4089940 [0,0,0,1,0,0|2,0,0]=3 24 B7R1.1 CO[C@@H]1CCNC1 4098907 [0,0,0,1,0,0|2,0,0]=3 25 B7R1.1 CO[C@H]1CCNC1 4093842 [0,0,0,1,0,0|2,0,0]=3 26 B7R1.1 OC[C@@H]1CCNC1 4098010 [0,0,0,1,0,0|2,0,0]=3 27 B7R1.2 CN1CC[C@@H](N)C1 4093148 [0,0,0,1,0,0|2,0,0]=3 28 B7R1.2 NC1CCC(O)C1 4094627 [0,0,0,1,0,0|1,0,0]=2 29 B7R1.2 N[C@@H]1CC[C@H](O)C1 4089591 [0,0,0,1,0,0|1,0,0]=2 30 B7R1.3 CC1CNCCO1 4090031 [0,0,0,1,0,0|3,0,0]=4 31 B7R1.3 CC1COCCN1 4037925 [0,0,0,1,0,0|3,0,0]=4 32 B7R1.3 C[C@@H]1CNCCO1 4037141 [0,0,0,1,0,0|3,0,0]=4 33 B7R1.3 NC1CC=CCC1 4110793 [0,0,0,1,0,0|2,0,1]=4 34 B7R1.3 NC1CCOCC1 4003544 [0,0,0,1,0,0|1,0,0]=2 35 B7R1.3 NC1CCOCC1 4089666 [0,0,0,1,0,0|1,0,0]=2 36 B7R1.3 N[C@@H]1CCCOC1 4095390 [0,0,0,1,0,0|3,0,0]=4 37 B7R1.3 N[C@H]1CCCOC1 4105155 [0,0,0,1,0,0|3,0,0]=4 38 B7R1.4 C[C@@H]1CNC[C@@H]1C 4034805 [0,0,0,1,0,0|2,0,0]=3 39 B7R1.4 C[C@@H]1CNC[C@H]1C 4034801 [0,0,0,1,0,0|2,0,0]=3 40 B7R1.6 CNCC1CCC1 4089393 [0,0,0,1,0,0|2,0,0]=3 41 B7R1.10 CCN1CC(O)C1 4089118 [0,0,0,1,0,0|1,0,0]=2 42 B7R1.10 COC1CC(N)C1 4035443 [0,0,0,1,0,0|2,0,0]=3 43 B7R1.10 CO[C@H]1C[C@@H](N)C1 4048109 [0,0,0,1,0,0|2,0,0]=3 44 B7R1.10 CO[C@H]1C[C@@H](O)C1 4069248 [0,0,0,1,0,0|1,0,0]=2 45 B7R1.21 CCCC1(N)CC1 4090398 [0,0,0,1,0,0|2,0,0]=3 46 B7R1.25 CC1(CO)CNC1 4074448 [0,0,0,1,0,0|3,0,0]=4 47 B4R0.2 CCCNN 4088315 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.2 CC(C)CC(=N)N 4089840 [1,1,0,0,0,0|1,0,1]=4 49 B6R0.3 CNC(C)C(C)C 4089636 [1,1,0,0,0,0|2,0,0]=4 50 B6R0.3 C[C@@H](CN)N(C)C 4051077 [1,1,0,0,0,0|2,0,0]=4 51 B6R0.3 C[C@H](CN)N(C)C 4073390 [1,1,0,0,0,0|2,0,0]=4 52 B6R0.5 CC(C)(C)CNN 4088354 [1,1,0,0,0,0|2,0,0]=4 53 B6R0.5 CNCC(C)(C)C 4088888 [1,1,0,0,0,0|2,0,0]=4 54 B6R0.5 COCC(C)(C)N 4088100 [1,1,0,0,0,0|2,0,0]=4 55 B6R0.6 C=CCNCCC 4088685 [1,1,0,0,0,0|1,0,1]=4 56 B6R0.6 CCOCCNC 4089681 [1,1,0,0,0,0|2,0,0]=4 57 B6R0.9 CCC(CN)OC 4090078 [1,1,0,0,0,0|1,0,0]=3 58 B8R0.16 CCN(CC)CC(=O)O 4088211 [0,2,0,0,0,0|1,0,1]=4 59 B8R0.23 CC(C)C(N)CC(=O)O 3020223 [0,2,0,0,0,0|1,0,1]=4 60 B8R0.23 CC(C)[C@H](N)CC(=O)O 4106166 [0,2,0,0,0,0|1,0,1]=4 61 B8R0.23 CC(CC(=O)O)N(C)C 4088130 [0,2,0,0,0,0|1,0,1]=4 62 B8R0.3 CCOC(=O)C(N)CO 3020297 [0,2,0,0,0,0|1,0,1]=4 63 B6R1.2 NC1CCSC1 4014976 [1,0,0,1,0,0|1,1,0]=4 64 B6R1.2 N[C@@H]1CCOC1 4107838 [1,0,0,1,0,0|1,0,0]=3 65 B6R1.2 OC1CCSC1 4030923 [1,0,0,1,0,0|1,1,0]=4 66 B6R1.2 OC1CNOC1 4088318 [1,0,0,1,0,0|2,0,0]=4 67 B6R1.3 CCNC1CC1 4026907 [1,0,0,1,0,0|2,0,0]=4 68 B6R1.5 N[C@H]1C[C@H](O)C1 4088455 [1,0,0,1,0,0|1,0,0]=3 69 B6R1.1 C1CCONC1 4089921 [1,0,0,1,0,0|1,0,0]=3 70 B6R1.4 N[C@H]1CC[C@@H]1O 4071120 [1,0,0,1,0,0|1,0,0]=3 71 B6R1.4 N[C@H]1CC[C@H]1O 4068939 [1,0,0,1,0,0|1,0,0]=3 72 B6R1.6 NCC1CCC1 4090412 [1,0,0,1,0,0|1,0,0]=3 73 B8R1.1 CCC1CCC(=O)N1 4027451 [0,1,0,1,0,0|1,0,1]=4 74 B8R1.1 CCC1CNC(=O)C1 4026756 [0,1,0,1,0,0|0,0,2]=4 75 B8R1.1 CCN1CC[C@@H](N)C1 4099937 [0,1,0,1,0,0|2,0,0]=4 76 B8R1.1 CCN1CC[C@H](N)C1 4098573 [0,1,0,1,0,0|2,0,0]=4 77 B8R1.1 CN1CCC(CBr)C1 4090341 [0,1,0,1,0,0|2,0,0]=4 78 B8R1.4 N[C@H]1CCC[C@@H](O)C1 4108327 [0,1,0,1,0,0|1,0,0]=3 79 B8R1.4 O[C@@H]1CNC[C@@H](O)C1 4037492 [0,1,0,1,0,0|1,0,0]=3 80 B8R1.4 O[C@@H]1CNC[C@H](O)C1 4038049 [0,1,0,1,0,0|1,0,0]=3 81 B8R1.4 O[C@H]1CNC[C@H](O)C1 4038058 [0,1,0,1,0,0|1,0,0]=3 82 B8R1.42 CC(C)CC1(N)CC1 4088974 [0,1,0,1,0,0|2,0,0]=4 83 B8R1.51 CC1CCC(C)(C)N1 4045271 [0,1,0,1,0,0|2,0,0]=4 84 B8R1.2 CCC1CNCCN1 4090833 [0,1,0,1,0,0|1,0,0]=3 85 B8R1.2 CC[C@@H]1COCCN1 4039428 [0,1,0,1,0,0|0,0,0]=2 86 B8R1.2 CC[C@H]1COCCN1 4039169 [0,1,0,1,0,0|0,0,0]=2 87 B8R1.2 CNC1CCSCC1 4090591 [0,1,0,1,0,0|0,1,0]=3 88 B8R1.2 NCC1CCCCO1 4003524 [0,1,0,1,0,0|2,0,0]=4 89 B8R1.2 NCC1CCCOC1 4088037 [0,1,0,1,0,0|1,0,0]=3 90 B8R1.2 NCC1COCCO1 4087967 [0,1,0,1,0,0|1,0,0]=3 91 B8R1.2 OC[C@@H]1COCCN1 4037816 [0,1,0,1,0,0|1,0,0]=3 92 B8R1.2 OC[C@H]1COCCN1 4037199 [0,1,0,1,0,0|1,0,0]=3 93 B8R1.3 CC1CCC(N)CC1 3002871 [0,1,0,1,0,0|1,0,0]=3 94 B8R1.3 C[C@H]1CC[C@@H](N)CC1 4095854 [0,1,0,1,0,0|1,0,0]=3 95 B8R1.5 CC1CNCCC1O 4097511 [0,1,0,1,0,0|2,0,0]=4 96 B8R1.5 C[C@@H]1NCCN[C@H]1C 4036451 [0,1,0,1,0,0|1,0,0]=3 97 B8R1.5 N[C@H]1CCOC[C@H]1O 4091235 [0,1,0,1,0,0|1,0,0]=3 98 B8R1.5 O[C@H]1CCNC[C@@H]1O 4034771 [0,1,0,1,0,0|2,0,0]=4 99 B8R1.22 CC1CNCCCO1 4041125 [0,1,0,1,0,0|2,0,0]=4 100 B8R1.22 OC1CCCNCC1 4088463 [0,1,0,1,0,0|2,0,0]=4 101 B8R1.50 N[C@@H]1CC[C@H](O)[C@H]1O 4051849 [0,1,0,1,0,0|1,0,0]=3 102 B8R1.50 N[C@H]1CC[C@@H](O)[C@@H]1O 4047633 [0,1,0,1,0,0|1,0,0]=3 103 B8R1.50 N[C@H]1CC[C@H](O)[C@@H]1O 4046069 [0,1,0,1,0,0|1,0,0]=3 104 B8R1.52 CC1(CBr)OCCO1 3001590 [0,1,0,1,0,0|1,0,0]=3 105 B8R1.52 CC1(CN)CCCC1 4042897 [0,1,0,1,0,0|2,0,0]=4 106 B8R1.52 CC1(CN)CCCO1 4018199 [0,1,0,1,0,0|1,0,0]=3 107 B8R1.7 CC(N)C1CCCC1 4090794 [0,1,0,1,0,0|1,0,0]=3 108 B8R1.23 CC(C)N1CC(O)C1 4043143 [0,1,0,1,0,0|1,0,0]=3 109 B8R1.23 O=C(O)C1CC(O)C1 4028966 [0,1,0,1,0,0|1,0,1]=4 110 B8R1.23 O=C(O)[C@H]1C[C@@H](O)C1 4045921 [0,1,0,1,0,0|1,0,1]=4 111 B8R1.27 CNCC1CC1(C)C 4032115 [0,1,0,1,0,0|2,0,0]=4 112 B8R1.8 CCNC1CCCC1 4088683 [0,1,0,1,0,0|1,0,0]=3 113 B8R1.8 CCOC1CCNC1 4089420 [0,1,0,1,0,0|1,0,0]=3 114 B8R1.8 CNCC1CCCC1 4089391 [0,1,0,1,0,0|1,0,0]=3 115 B8R1.8 OCCC1CCCO1 4016666 [0,1,0,1,0,0|0,0,0]=2 116 B8R1.11 CC[C@H]1CCC[C@H]1N 4015651 [0,1,0,1,0,0|1,0,0]=3 117 B8R1.11 CN1CCCC1CCl 4090126 [0,1,0,1,0,0|2,0,0]=4 118 B8R1.11 CN1CCCC1CN 4090027 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.11 CN1CCC[C@@H]1CN 4055531 [0,1,0,1,0,0|2,0,0]=4 120 B8R1.11 CN1CCC[C@H]1CN 4076302 [0,1,0,1,0,0|2,0,0]=4 121 B8R1.11 CN[C@H]1COC[C@@H]1O 4090162 [0,1,0,1,0,0|1,0,0]=3 122 B8R1.11 CO[C@@H]1CNC[C@H]1O 4088324 [0,1,0,1,0,0|2,0,0]=4 123 B8R1.11 OCC1CNCC1O 4085295 [0,1,0,1,0,0|1,0,0]=3 124 B8R1.11 OC[C@H]1CNC[C@H]1O 4037276 [0,1,0,1,0,0|1,0,0]=3 125 B8R1.72 CC1(C)CCNCC1 4090776 [0,1,0,1,0,0|1,0,0]=3 126 B8R1.72 CC1(N)CCCCC1 4090363 [0,1,0,1,0,0|1,0,0]=3 127 B8R2.22 C1C[C@H]2CN[C@H]2C1 4042340 [0,0,0,2,0,0|2,0,0]=4 128 B8R2.34 C12CCC(CC1)N2 4097327 [0,0,0,2,0,0|2,0,0]=4 129 B8R2.2 C[C@]12CNC[C@H]1C2 4036068 [0,0,0,2,0,0|2,0,0]=4 130 B8R2.41 NC1(C2CC2)CC1 4088261 [0,0,0,2,0,0|2,0,0]=4