0 B7R1.3 CC1CNCCO1 4090031 [0,0,0,0,0,0|2,0,0]=2 1 B7R1.3 CC1COCCN1 4037925 [0,0,0,0,0,0|1,0,0]=1 2 B7R1.3 C[C@@H]1CNCCO1 4037141 [0,0,0,0,0,0|2,0,0]=2 3 B7R1.3 NC1C=CCCC1 4075151 [0,0,0,0,0,0|2,0,1]=3 4 B7R1.3 NC1CC=CCC1 4110793 [0,0,0,0,0,0|2,0,2]=4 5 B7R1.3 NC1CCOCC1 4003544 [0,0,0,0,0,0|3,0,0]=3 6 B7R1.3 NC1CCOCC1 4089666 [0,0,0,0,0,0|3,0,0]=3 7 B7R1.3 N[C@@H]1CCCOC1 4095390 [0,0,0,0,0,0|3,0,0]=3 8 B7R1.3 N[C@H]1CCCOC1 4105155 [0,0,0,0,0,0|3,0,0]=3 9 B6R1.1 C1CCONC1 4089921 [1,0,0,0,0,0|1,0,0]=2 10 B8R1.2 CCC1CNCCN1 4090833 [0,1,0,0,0,0|1,0,0]=2 11 B8R1.2 CC[C@@H]1COCCN1 4039428 [0,1,0,0,0,0|1,0,0]=2 12 B8R1.2 CC[C@H]1COCCN1 4039169 [0,1,0,0,0,0|1,0,0]=2 13 B8R1.2 CNC1CCSCC1 4090591 [0,1,0,0,0,0|2,0,0]=3 14 B8R1.2 NCC1=CCCCC1 4089848 [0,1,0,0,0,0|1,0,1]=3 15 B8R1.2 NCC1CCCCO1 4003524 [0,1,0,0,0,0|1,0,0]=2 16 B8R1.2 NCC1CCCOC1 4088037 [0,1,0,0,0,0|2,0,0]=3 17 B8R1.2 NCC1COCCO1 4087967 [0,1,0,0,0,0|2,0,0]=3 18 B8R1.2 OC[C@@H]1COCCN1 4037816 [0,1,0,0,0,0|1,0,0]=2 19 B8R1.2 OC[C@H]1COCCN1 4037199 [0,1,0,0,0,0|1,0,0]=2 20 B8R1.3 CC1CCC(N)CC1 3002871 [0,1,0,0,0,0|1,0,0]=2 21 B8R1.3 CC1CNC(=O)CN1 4045852 [0,1,0,0,0,0|1,0,1]=3 22 B8R1.3 C[C@@H]1CNC(=O)CN1 4090663 [0,1,0,0,0,0|1,0,1]=3 23 B8R1.3 C[C@H]1CC[C@@H](N)CC1 4095854 [0,1,0,0,0,0|1,0,0]=2 24 B8R1.3 C[C@H]1CNC(=O)CN1 4089619 [0,1,0,0,0,0|1,0,1]=3 25 B8R1.3 N[C@H]1CCC(=O)NC1 4097106 [0,1,0,0,0,0|1,0,1]=3 26 B8R1.4 CC1CNCC(=O)N1 4049339 [0,1,0,0,0,0|1,0,1]=3 27 B8R1.4 C[C@H]1CNCC(=O)N1 4057204 [0,1,0,0,0,0|1,0,1]=3 28 B8R1.4 N[C@H]1CCC[C@@H](O)C1 4108327 [0,1,0,0,0,0|2,0,0]=3 29 B8R1.4 O[C@@H]1CNC[C@@H](O)C1 4037492 [0,1,0,0,0,0|3,0,0]=4 30 B8R1.4 O[C@@H]1CNC[C@H](O)C1 4038049 [0,1,0,0,0,0|3,0,0]=4 31 B8R1.4 O[C@H]1CNC[C@H](O)C1 4038058 [0,1,0,0,0,0|3,0,0]=4 32 B8R1.5 CC1CNCCC1O 4097511 [0,1,0,0,0,0|2,0,0]=3 33 B8R1.5 CN1CCNCC1=O 4090061 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.5 C[C@@H]1NCCN[C@H]1C 4036451 [0,1,0,0,0,0|1,0,0]=2 35 B8R1.5 NC1CCCNC1=O 4089547 [0,1,0,0,0,0|1,0,1]=3 36 B8R1.5 N[C@H]1CCOC[C@H]1O 4091235 [0,1,0,0,0,0|3,0,0]=4 37 B8R1.5 O=C1CCCNC1=O 4038506 [0,1,0,0,0,0|1,0,2]=4 38 B8R1.5 O[C@H]1CCNC[C@@H]1O 4034771 [0,1,0,0,0,0|3,0,0]=4 39 B8R1.72 CC1(C)CCNCC1 4090776 [0,1,0,0,0,0|2,0,0]=3 40 B8R1.72 CC1(N)CCCCC1 4090363 [0,1,0,0,0,0|1,0,0]=2 41 B8R1.72 O=S1(=O)COCCN1 4039479 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.1 CCOC(C)CN 4089019 [0,0,1,0,0,0|2,0,0]=3 43 B6R0.1 CNCC(C)OC 4089097 [0,0,1,0,0,0|2,0,0]=3 44 B6R0.4 CCCCC(=N)N 4090419 [0,0,1,0,0,0|1,0,1]=3 45 B6R0.4 CNCCC(N)=O 4090391 [0,0,1,0,0,0|2,0,1]=4 46 B6R0.6 C=CCNCCC 4088685 [0,0,1,0,0,0|2,0,1]=4 47 B6R0.6 CCOCCNC 4089681 [0,0,1,0,0,0|2,0,0]=3 48 B8R2.2 C[C@]12CNC[C@H]1C2 4036068 [0,0,0,1,0,0|2,0,0]=3 49 B8R2.34 C12CCC(CC1)N2 4097327 [0,0,0,1,0,0|2,0,0]=3 50 B6R1.2 NC1C=CCC1 4068828 [0,0,0,0,1,0|1,0,2]=4 51 B6R1.2 NC1CCSC1 4014976 [0,0,0,0,1,0|2,0,0]=3 52 B6R1.2 N[C@@H]1CCOC1 4107838 [0,0,0,0,1,0|2,0,0]=3 53 B6R1.2 OC1CCSC1 4030923 [0,0,0,0,1,0|2,0,0]=3 54 B6R1.2 OC1CNOC1 4088318 [0,0,0,0,1,0|3,0,0]=4 55 B8R1.22 CC1CNCCCO1 4041125 [0,0,0,0,0,1|1,0,0]=2 56 B8R1.22 O=C1CCNCCN1 4090378 [0,0,0,0,0,1|1,0,1]=3 57 B8R1.22 OC1CCCNCC1 4088463 [0,0,0,0,0,1|2,0,0]=3 58 B8R1.22 OC1COCCOC1 4070066 [0,0,0,0,0,1|3,0,0]=4 59 B5R0.2 COCCNN 4050590 [1,0,1,0,0,0|2,0,0]=4 60 B5R0.2 COCCNN 4089703 [1,0,1,0,0,0|2,0,0]=4 61 B5R0.2 NNCCCO 4090002 [1,0,1,0,0,0|2,0,0]=4 62 B5R0.3 CCC(C)NC 4039876 [1,0,1,0,0,0|0,0,0]=2 63 B5R0.3 CCC(C)NC 4089297 [1,0,1,0,0,0|0,0,0]=2 64 B5R0.3 COC(C)CN 4089925 [1,0,1,0,0,0|2,0,0]=4 65 B5R0.3 CO[C@@H](C)CO 4031352 [1,0,1,0,0,0|2,0,0]=4 66 B7R0.2 CNC(C)CC(=O)O 4090195 [0,1,1,0,0,0|1,0,1]=4 67 B7R0.3 CCC(=O)NCCN 4028425 [0,1,1,0,0,0|1,0,1]=4 68 B7R0.3 CCCOC(C)CN 4089733 [0,1,1,0,0,0|2,0,0]=4 69 B7R0.3 CCN(C)CCNC 4027628 [0,1,1,0,0,0|2,0,0]=4 70 B7R0.3 CNC(=O)CCCN 4089383 [0,1,1,0,0,0|1,0,1]=4 71 B7R0.3 CNCCC(=O)NC 4088709 [0,1,1,0,0,0|1,0,1]=4 72 B7R0.7 CCCC(C)NCC 4090739 [0,1,1,0,0,0|0,0,0]=2 73 B7R0.10 CCC(N)C(=O)NC 4090715 [0,1,1,0,0,0|1,0,1]=4 74 B7R0.10 CNC(=O)[C@@H](C)NC 4058453 [0,1,1,0,0,0|1,0,1]=4 75 B7R0.10 CNC(=O)[C@H](C)NC 4051973 [0,1,1,0,0,0|1,0,1]=4 76 B7R0.10 CN[C@@H](C)C(=O)OC 4063702 [0,1,1,0,0,0|1,0,1]=4 77 B7R0.10 CN[C@H](C)C(=O)OC 4068255 [0,1,1,0,0,0|1,0,1]=4 78 B7R0.4 CC(C)CNCCO 4090750 [0,1,1,0,0,0|1,0,0]=3 79 B7R0.4 CC(C)NCCCN 3020450 [0,1,1,0,0,0|0,0,0]=2 80 B7R0.6 CC(N)CCN(C)C 4033886 [0,1,1,0,0,0|1,0,0]=3 81 B7R0.8 CC(C)(C)CCCN 4041483 [0,1,1,0,0,0|2,0,0]=4 82 B7R0.8 CC(C)(N)CCCO 4034885 [0,1,1,0,0,0|1,0,0]=3 83 B7R0.8 CCNCC(C)(C)C 4090473 [0,1,1,0,0,0|2,0,0]=4 84 B7R0.8 CCOCC(C)(C)N 4090193 [0,1,1,0,0,0|1,0,0]=3 85 B7R1.1 CCC1C=CCN1 4090190 [0,1,0,0,1,0|0,0,2]=4 86 B7R1.1 CNC1CCOC1 4003583 [0,1,0,0,1,0|1,0,0]=3 87 B7R1.1 COC1CCNC1 4089940 [0,1,0,0,1,0|1,0,0]=3 88 B7R1.1 CO[C@@H]1CCNC1 4098907 [0,1,0,0,1,0|1,0,0]=3 89 B7R1.1 CO[C@H]1CCNC1 4093842 [0,1,0,0,1,0|1,0,0]=3 90 B7R1.1 OC[C@@H]1CCNC1 4098010 [0,1,0,0,1,0|1,0,0]=3 91 B7R1.2 CN1CC[C@@H](N)C1 4093148 [0,1,0,0,1,0|1,0,0]=3 92 B7R1.2 NC1CCC(O)C1 4094627 [0,1,0,0,1,0|1,0,0]=3 93 B7R1.2 N[C@@H]1CC[C@H](O)C1 4089591 [0,1,0,0,1,0|1,0,0]=3 94 B7R1.4 C[C@@H]1CNC[C@@H]1C 4034805 [0,1,0,0,1,0|1,0,0]=3 95 B7R1.4 C[C@@H]1CNC[C@H]1C 4034801 [0,1,0,0,1,0|1,0,0]=3 96 B7R1.4 NC1CCNC1=O 4019954 [0,1,0,0,1,0|1,0,1]=4 97 B7R1.4 N[C@@H]1CCNC1=O 4101224 [0,1,0,0,1,0|1,0,1]=4 98 B7R1.4 N[C@H]1CCNC1=O 4107612 [0,1,0,0,1,0|1,0,1]=4 99 B7R1.4 N[C@H]1COC[C@H]1O 4044721 [0,1,0,0,1,0|2,0,0]=4 100 B7R1.4 O[C@H]1CNC[C@@H]1O 4093726 [0,1,0,0,1,0|2,0,0]=4 101 B7R1.14 CC1(N)CCCC1 4088523 [0,1,0,0,1,0|0,0,0]=2 102 B9R1.5 N[C@@H]1CCCCC[C@@H]1O 4046958 [0,1,0,0,0,1|2,0,0]=4 103 B9R1.5 O[C@H]1CCNCC[C@@H]1O 4110736 [0,1,0,0,0,1|2,0,0]=4 104 B9R1.5 O[C@H]1CCNCC[C@H]1O 4110734 [0,1,0,0,0,1|2,0,0]=4 105 B9R1.48 CC1CN(C)CCCN1 4089141 [0,1,0,0,0,1|0,0,0]=2 106 B9R1.48 C[C@@H]1CN(C)CCCN1 4072236 [0,1,0,0,0,1|0,0,0]=2 107 B9R1.48 C[C@H]1CN(C)CCCN1 4081265 [0,1,0,0,0,1|0,0,0]=2 108 B9R1.49 CC1CNC(=O)CCN1 4089332 [0,1,0,0,0,1|0,0,1]=3 109 B9R1.49 NC1CCNC(=O)CC1 4020296 [0,1,0,0,0,1|1,0,1]=4 110 B9R1.89 CNC1CCCCCC1 4089903 [0,1,0,0,0,1|1,0,0]=3 111 B9R1.148 CC1(N)CCCCCC1 4089106 [0,1,0,0,0,1|1,0,0]=3 112 B9R1.1 CCC1CCC(N)CC1 3018386 [0,2,0,0,0,0|1,0,0]=3 113 B9R1.1 CN1CCC(C=O)CC1 4088425 [0,2,0,0,0,0|2,0,0]=4 114 B9R1.1 CN1CCC(CCl)CC1 4090733 [0,2,0,0,0,0|2,0,0]=4 115 B9R1.1 CN1CCC(NN)CC1 4087870 [0,2,0,0,0,0|2,0,0]=4 116 B9R1.1 COC1CCC(N)CC1 4100479 [0,2,0,0,0,0|1,0,0]=3 117 B9R1.1 CO[C@H]1CC[C@@H](N)CC1 4048378 [0,2,0,0,0,0|1,0,0]=3 118 B9R1.1 CO[C@H]1CC[C@H](N)CC1 4087947 [0,2,0,0,0,0|1,0,0]=3 119 B9R1.2 CC[C@@H]1C[C@@H](O)CCN1 4078695 [0,2,0,0,0,0|0,0,0]=2 120 B9R1.2 CN1CCCC(CBr)C1 4090971 [0,2,0,0,0,0|2,0,0]=4 121 B9R1.2 CN1CCOC(CN)C1 4087908 [0,2,0,0,0,0|2,0,0]=4 122 B9R1.2 C[C@@H]1CNC[C@@H](CO)O1 4042486 [0,2,0,0,0,0|2,0,0]=4 123 B9R1.2 C[C@H]1CNC[C@@H](CO)O1 4042449 [0,2,0,0,0,0|2,0,0]=4 124 B9R1.2 NCC1CCCC(O)C1 4023807 [0,2,0,0,0,0|1,0,0]=3 125 B9R1.2 NC[C@@H]1CCC[C@@H](O)C1 4110384 [0,2,0,0,0,0|1,0,0]=3 126 B9R1.2 NC[C@H]1CCC[C@@H](O)C1 4110840 [0,2,0,0,0,0|1,0,0]=3 127 B9R1.2 N[C@@H]1CCC[C@@H](CO)C1 4091236 [0,2,0,0,0,0|1,0,0]=3 128 B9R1.2 N[C@H]1CCC[C@@H](CO)C1 4091300 [0,2,0,0,0,0|1,0,0]=3 129 B9R1.2 N[C@H]1CCC[C@@H](CO)C1 4108241 [0,2,0,0,0,0|1,0,0]=3 130 B9R1.6 CC(C)C1CCNCC1 4089572 [0,2,0,0,0,0|2,0,0]=4 131 B9R1.6 CC(O)C1CCNCC1 4087900 [0,2,0,0,0,0|2,0,0]=4 132 B9R1.6 CN(C)C1CCCNC1 4090893 [0,2,0,0,0,0|2,0,0]=4 133 B9R1.6 O=C(O)C1CCSCN1 4088340 [0,2,0,0,0,0|1,0,1]=4 134 B9R1.8 CCNC1CCOCC1 4032839 [0,2,0,0,0,0|2,0,0]=4 135 B9R1.8 CNCC1CCCCC1 4088652 [0,2,0,0,0,0|1,0,0]=3 136 B9R1.8 CNCC1COCCO1 4087968 [0,2,0,0,0,0|2,0,0]=4 137 B9R1.8 COCC1CCCCN1 4090582 [0,2,0,0,0,0|0,0,0]=2 138 B9R1.8 COCC1CCCNC1 4091076 [0,2,0,0,0,0|2,0,0]=4 139 B9R1.8 COCC1CCNCC1 4090236 [0,2,0,0,0,0|2,0,0]=4 140 B9R1.8 N#CCC1CCCNC1 4045699 [0,2,0,0,0,0|2,0,0]=4 141 B9R1.8 N#CCC1CCCNC1 4088988 [0,2,0,0,0,0|2,0,0]=4 142 B9R1.8 N#CCC1CCNCC1 4090106 [0,2,0,0,0,0|2,0,0]=4 143 B9R1.8 NCCC1COCCO1 4016659 [0,2,0,0,0,0|2,0,0]=4 144 B9R1.8 NCCN1CCCCC1 3020436 [0,2,0,0,0,0|2,0,0]=4 145 B9R1.15 CCC1NCCNC1=O 4091140 [0,2,0,0,0,0|1,0,1]=4 146 B9R1.15 CC[C@@H]1CNCCN1C 4076384 [0,2,0,0,0,0|1,0,0]=3 147 B9R1.15 CC[C@H]1CNCCN1C 4071628 [0,2,0,0,0,0|1,0,0]=3 148 B9R1.15 CN1CCCCC1CBr 4088753 [0,2,0,0,0,0|0,0,0]=2 149 B9R1.15 CN1CCCCC1CCl 4088099 [0,2,0,0,0,0|0,0,0]=2 150 B9R1.15 CNC1CCCCC1O 4105003 [0,2,0,0,0,0|1,0,0]=3 151 B9R1.15 CN[C@@H]1CCCC[C@@H]1O 4050792 [0,2,0,0,0,0|1,0,0]=3 152 B9R1.15 CO[C@H]1COCC[C@H]1N 4049809 [0,2,0,0,0,0|2,0,0]=4 153 B9R1.118 CC1(CO)CCCCN1 4041037 [0,2,0,0,0,0|0,0,0]=2 154 B9R1.118 CC1(CO)CCNCC1 4089699 [0,2,0,0,0,0|2,0,0]=4 155 B9R1.118 CCC1(N)CCOCC1 4017685 [0,2,0,0,0,0|2,0,0]=4 156 B9R1.118 CC[C@]1(C)CCCNC1 4018894 [0,2,0,0,0,0|2,0,0]=4 157 B9R1.118 N#CC1(N)CCCCC1 4088929 [0,2,0,0,0,0|1,0,1]=4 158 B9R1.118 OCC1(O)CCCNC1 4089505 [0,2,0,0,0,0|2,0,0]=4 159 B9R1.69 CN1CC(N)CCC1=O 4016162 [0,2,0,0,0,0|1,0,1]=4 160 B9R1.69 CN1CC(N)CCC1=O 4087873 [0,2,0,0,0,0|1,0,1]=4 161 B9R1.69 CN1CC(O)CCC1=O 4079526 [0,2,0,0,0,0|1,0,1]=4 162 B9R1.69 C[C@@H]1CN(C)CC[C@H]1N 4108966 [0,2,0,0,0,0|2,0,0]=4 163 B9R1.69 C[C@@H]1CN[C@H](C)C(=O)N1 4054379 [0,2,0,0,0,0|1,0,1]=4 164 B9R1.69 C[C@@H]1NC[C@@H](C)NC1=O 4082967 [0,2,0,0,0,0|1,0,1]=4 165 B9R1.69 C[C@H]1CN(C)CC[C@H]1N 4015681 [0,2,0,0,0,0|2,0,0]=4 166 B9R1.69 C[C@H]1CN[C@@H](C)C(=O)N1 4084559 [0,2,0,0,0,0|1,0,1]=4 167 B9R1.69 C[C@H]1CN[C@H](C)C(=O)N1 4059417 [0,2,0,0,0,0|1,0,1]=4 168 B9R1.69 C[C@H]1C[C@@H](N)CCN1C 4070676 [0,2,0,0,0,0|0,0,0]=2 169 B9R1.3 C[C@H]1CNC[C@@H](C)N1C 4064650 [0,2,0,0,0,0|1,0,0]=3 170 B9R1.3 C[C@H]1CNC[C@H](C)N1C 4066224 [0,2,0,0,0,0|1,0,0]=3 171 B9R1.66 CC1(C)CC(O)CCN1 4039171 [0,2,0,0,0,0|0,0,0]=2 172 B9R1.66 CC1(C)CCNC(=O)C1 4036163 [0,2,0,0,0,0|1,0,1]=4 173 B9R1.40 CC1(C)CCCNC1=O 4035135 [0,2,0,0,0,0|1,0,1]=4 174 B7R1.6 CNCC1CCC1 4089393 [0,0,1,1,0,0|2,0,0]=4 175 B7R1.10 COC1CC(N)C1 4035443 [0,0,1,1,0,0|2,0,0]=4 176 B7R1.10 CO[C@H]1C[C@@H](N)C1 4048109 [0,0,1,1,0,0|2,0,0]=4 177 B7R1.10 CO[C@H]1C[C@@H](O)C1 4069248 [0,0,1,1,0,0|2,0,0]=4 178 B7R1.21 CCCC1(N)CC1 4090398 [0,0,1,1,0,0|2,0,0]=4 179 B7R1.24 C1=CCCNCC1 4110732 [0,0,1,1,0,0|0,0,2]=4 180 B7R1.24 C1CNCCOC1 4036691 [0,0,1,1,0,0|1,0,0]=3 181 B7R1.24 C1CNCCOC1 4088544 [0,0,1,1,0,0|1,0,0]=3 182 B9R2.7 N[C@H]1C[C@H]2OCC[C@@H]12 4064960 [0,0,0,1,0,1|2,0,0]=4 183 B9R2.7 O[C@@H]1C[C@H]2CNC[C@@H]12 4091316 [0,0,0,1,0,1|2,0,0]=4 184 B9R2.7 O[C@H]1C[C@H]2NCC[C@@H]12 4091256 [0,0,0,1,0,1|2,0,0]=4 185 B9R2.68 C1C[C@H]2CNC[C@@H]1C2 4044639 [0,0,0,1,0,1|0,0,0]=2 186 B9R2.174 C1CNCC2(C1)CC2 4020954 [0,1,0,1,0,0|2,0,0]=4 187 B9R2.39 N[C@@H]1C[C@@H]2CC[C@H]1O2 4053703 [0,1,0,1,0,0|2,0,0]=4 188 B9R2.39 N[C@H]1C[C@@H]2CC[C@H]1O2 4066639 [0,1,0,1,0,0|2,0,0]=4 189 B9R2.39 O=C1N[C@@H]2CN[C@H]1C2 4082172 [0,1,0,1,0,0|1,0,1]=4 190 B5R1.1 C1CNOC1 4089053 [1,0,0,0,1,0|1,0,0]=3 191 B5R1.2 OC1CNC1 4088745 [0,0,0,0,2,0|2,0,0]=4