0 B6R0.1 CCNC(=O)CO 79517 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.1 CCO[C@@H](C)CO 91003 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.1 CNC(=O)CCN C75423 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.1 CNC(=O)CCO AC6610 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.1 CNC(=O)CCS A11187 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.1 COC(=O)OCCl R10013 [0,0,0,0,0,0|2,0,1]=3 6 B6R0.1 NNC(=O)CCO C77491 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.1 CCOC(N)=S A11227 [1,0,0,0,0,0|1,1,0]=3 8 B5R0.1 CNCC(=O)[O-] F20742 [1,0,0,0,0,0|3,0,0]=4 9 B5R0.2 C#CCOCC C90311 [1,0,0,0,0,0|0,0,3]=4 10 B5R0.2 C=CCCNC W16107 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.3 C=C[C@@H](N)CO 52208 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.3 C=C[C@@H](N)CO 52209 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.3 C=C[C@@H](N)CO 52211 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.3 C=C[C@@H](O)CO 56500 [1,0,0,0,0,0|1,0,2]=4 15 B5R0.3 C=C[C@H](C)ON F31247 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.3 CCC(=O)CN S11993 [1,0,0,0,0,0|1,0,1]=3 17 B5R0.3 CC[PH](=O)CC C77650 [1,0,0,0,0,0|1,0,2]=4 18 B5R0.3 COC(=S)NN Y13479 [1,0,0,0,0,0|2,1,0]=4 19 B5R0.3 COC(=S)SC Y14680 [1,0,0,0,0,0|1,1,1]=4 20 B7R0.2 C=C[C@@H](O)CC(C)C A12558 [0,1,0,0,0,0|1,0,2]=4 21 B7R0.2 CC(C)NC(=O)CBr A12824 [0,1,0,0,0,0|2,0,1]=4 22 B7R0.2 CC(C)NC(=O)CI A11046 [0,1,0,0,0,0|2,0,1]=4 23 B7R0.2 CC(C)OC(=O)CN FD21588 [0,1,0,0,0,0|1,0,1]=3 24 B7R0.2 CC(C)OC(=O)NN A11099 [0,1,0,0,0,0|2,0,0]=3 25 B7R0.2 COC(=O)C[C@H](C)N FD10418 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.2 COC(=O)C[C@H](C)N S11691 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.3 C#CCNC(=O)C=C C77533 [0,1,0,0,0,0|1,0,1]=3 28 B7R0.3 C=C(CCl)OCOC P10081 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.3 C=CC(=O)NCCC AB9941 [0,1,0,0,0,0|1,0,0]=2 30 B7R0.3 CCC(=O)OCCO A11774 [0,1,0,0,0,0|0,0,2]=3 31 B7R0.3 CNCCC(=O)OC AB11809 [0,1,0,0,0,0|2,0,1]=4 32 B7R0.3 COC(=O)CCCI F19766 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.5 CCOC(=O)C(=N)N W18562 [0,1,0,0,0,0|1,0,0]=2 34 B7R0.5 CCOC(=O)[C@H](C)O D75729 [0,1,0,0,0,0|0,0,2]=3 35 B7R0.5 CCSC(=O)[C@H](C)N C14826 [0,1,0,0,0,0|0,1,2]=4 36 B7R0.7 C=C=CC(=O)OCC T71774 [0,1,0,0,0,0|0,0,0]=1 37 B7R0.7 CCNC(=O)CCCl Y14703 [0,1,0,0,0,0|1,0,2]=4 38 B7R0.7 CCNC(=O)CNC A12930 [0,1,0,0,0,0|1,0,2]=4 39 B7R0.7 CCOC(=O)C#CBr C15771 [0,1,0,0,0,0|0,0,2]=3 40 B7R0.10 C=CC(=O)N(C)OC AT20366 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [0,1,0,0,0,0|2,0,1]=4 42 B7R0.10 CC[C@H](O)C(=O)OC 98375 [0,1,0,0,0,0|2,0,1]=4 43 B7R0.11 CCOS(=O)(=O)CC A10945 [0,1,0,0,0,0|1,0,2]=4 44 B7R1.1 C=CC1CCCC1 T72385 [0,0,0,1,0,0|2,0,1]=4 45 B7R1.1 O=CC1=CCCC1 26227 [0,0,0,1,0,0|3,0,0]=4 46 B7R1.1 O=CC1=CCCO1 D79895 [0,0,0,1,0,0|2,0,0]=3 47 B7R1.2 CC1=CC=C(Br)O1 C71939 [0,0,0,1,0,0|1,0,1]=3 48 B7R1.2 CC1=CN=C(N)O1 80158 [0,0,0,1,0,0|2,0,1]=4 49 B7R1.2 CC1=CNC(=O)N1 O11257 [0,0,0,1,0,0|2,0,1]=4 50 B7R1.2 CC1=CNC(=O)S1 C90545 [0,0,0,1,0,0|1,1,1]=4 51 B7R1.2 CN1C=CC(N)=C1 O10425 [0,0,0,1,0,0|3,0,0]=4 52 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [0,0,0,1,0,0|2,0,1]=4 53 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,0,0,1,0,0|0,0,0]=1 54 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,0,0,1,0,0|1,0,2]=4 55 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,0,0,1,0,0|1,0,2]=4 56 B7R1.2 C[C@H]1CNC(=O)O1 90054 [0,0,0,1,0,0|1,0,1]=3 57 B7R1.2 C[C@H]1COC(=O)N1 O10180 [0,0,0,1,0,0|2,0,1]=4 58 B7R1.2 C[C@H]1COC(=O)N1 W17357 [0,0,0,1,0,0|2,0,1]=4 59 B7R1.2 C[C@H]1COC(=O)O1 D77722 [0,0,0,1,0,0|1,0,1]=3 60 B7R1.2 O=C1C=C[C@@H](O)O1 F11119 [0,0,0,1,0,0|1,0,0]=2 61 B7R1.2 O=C1C=C[C@H](Br)O1 D96050 [0,0,0,1,0,0|1,0,0]=2 62 B7R1.3 N[C@@H]1C=CCCC1 D84435 [0,0,0,1,0,0|2,0,1]=4 63 B7R1.3 O=C1C=CCCN1 88830 [0,0,0,1,0,0|1,0,0]=2 64 B7R1.3 O=C1C=CCOC1 O10790 [0,0,0,1,0,0|2,0,0]=3 65 B7R1.3 O=C1C=CNN=C1 D87946 [0,0,0,1,0,0|3,0,0]=4 66 B7R1.3 O=C1CCCCS1 D95162 [0,0,0,1,0,0|0,1,2]=4 67 B7R1.3 O=C1CNCCO1 RB3226 [0,0,0,1,0,0|1,0,1]=3 68 B7R1.3 O=C1CSCCN1 23643 [0,0,0,1,0,0|2,0,1]=4 69 B7R1.4 BrC1=C(Br)CCC1 79351 [0,0,0,1,0,0|3,0,0]=4 70 B7R1.4 CC1=CCOC1=O T72100 [0,0,0,1,0,0|0,0,2]=3 71 B7R1.4 CN1CCNC1=O 81682 [0,0,0,1,0,0|2,0,1]=4 72 B7R1.4 NN1CCOC1=O S10190 [0,0,0,1,0,0|2,0,0]=3 73 B7R1.4 N[C@H]1CCNC1=O 51276 [0,0,0,1,0,0|2,0,1]=4 74 B7R1.4 N[C@H]1CCNC1=O 51277 [0,0,0,1,0,0|2,0,1]=4 75 B7R1.4 N[C@H]1CCNC1=O 51278 [0,0,0,1,0,0|2,0,1]=4 76 B7R1.4 N[C@H]1CCNC1=O F14678 [0,0,0,1,0,0|2,0,1]=4 77 B7R1.4 N[C@H]1CCSC1=O O10218 [0,0,0,1,0,0|1,1,1]=4 78 B7R1.4 O=C1NCC[C@@H]1Br 78555 [0,0,0,1,0,0|2,0,1]=4 79 B7R1.4 O=C1OCC[C@@H]1O F14291 [0,0,0,1,0,0|1,0,1]=3 80 B7R1.22 CNC(=O)C1CC1 F14269 [0,0,0,1,0,0|2,0,1]=4 81 B7R1.22 O=C(CO)C1CC1 E72699 [0,0,0,1,0,0|2,0,1]=4 82 B4R0.1 C=C[C@H](C)N 81150 [2,0,0,0,0,0|1,0,1]=4 83 B4R0.1 C=C[C@H](C)N C77628 [2,0,0,0,0,0|1,0,1]=4 84 B4R0.1 C=C[C@H](C)N N11410 [2,0,0,0,0,0|1,0,1]=4 85 B4R0.1 C\C=C(\C)Br D93160 [2,0,0,0,0,0|1,0,1]=4 86 B4R0.1 NCC(=O)O A10882 [2,0,0,0,0,0|1,0,1]=4 87 B4R0.1 NCC(=O)O T72551 [2,0,0,0,0,0|1,0,1]=4 88 B4R0.1 O=C([O-])C[O-] 47204 [2,0,0,0,0,0|2,0,0]=4 89 B4R0.2 C=C\C=C/C T71862 [2,0,0,0,0,0|0,0,1]=3 90 B4R0.2 CCONC AT14498 [2,0,0,0,0,0|1,0,1]=4 91 B6R0.2 CC(C)CC(N)=O C75541 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.2 CC(C)NC(N)=O 44261 [1,1,0,0,0,0|2,0,0]=4 93 B6R0.2 C[C@H](O)CC(=O)O C10552 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.3 CCN(C)C(C)=O F19909 [1,1,0,0,0,0|1,0,1]=4 95 B6R0.3 CC[C@H](C)C(=O)O 88659 [1,1,0,0,0,0|2,0,0]=4 96 B6R0.3 CC[C@H](N)C(N)=O I10243 [1,1,0,0,0,0|2,0,0]=4 97 B6R0.4 C#CCOC(N)=O 79516 [1,1,0,0,0,0|1,0,1]=4 98 B6R0.4 C=C(C)CCCBr 71968 [1,1,0,0,0,0|2,0,0]=4 99 B6R0.4 CC(=O)CCCBr 25631 [1,1,0,0,0,0|1,0,1]=4 100 B6R0.4 CC(=O)OCCN W11955 [1,1,0,0,0,0|0,0,1]=3 101 B6R0.4 CCOCC(=O)O D73862 [1,1,0,0,0,0|1,0,0]=3 102 B6R0.4 NC(=O)OCCO A11395 [1,1,0,0,0,0|1,0,0]=3 103 B6R0.4 NCCCC(N)=O C72206 [1,1,0,0,0,0|2,0,0]=4 104 B6R0.5 CCOS(=O)(=O)Cl FD10603 [1,1,0,0,0,0|2,0,0]=4 105 B6R0.6 C=CCNCCO W12833 [1,1,0,0,0,0|1,0,1]=4 106 B8R0.5 CC(C)OC(=O)\C=C/I F19580 [0,2,0,0,0,0|0,0,0]=2 107 B8R0.5 CCCC(=O)CC(C)=O 79568 [0,2,0,0,0,0|1,0,1]=4 108 B8R0.5 CCC\C(C)=C\C(=O)O A11778 [0,2,0,0,0,0|2,0,0]=4 109 B8R0.5 CCOC(=O)CC(=O)[O-] C15698 [0,2,0,0,0,0|0,0,1]=3 110 B8R0.5 CCOC(=O)C[C@H](C)N H10190 [0,2,0,0,0,0|0,0,2]=4 111 B8R0.5 COCC(=O)OC(C)C C11794 [0,2,0,0,0,0|0,0,2]=4 112 B8R0.23 CC(=O)C(=O)OC(C)C C11673 [0,2,0,0,0,0|0,0,1]=3 113 B8R0.23 CC(C)OC(=O)N(C)C A11034 [0,2,0,0,0,0|1,0,1]=4 114 B8R0.1 CCCC(=O)OCCO D81566 [0,2,0,0,0,0|0,0,2]=4 115 B8R0.1 CCOC(=O)CCC#N 82565 [0,2,0,0,0,0|0,0,2]=4 116 B8R0.1 CCOC(=O)CCC=O AB9300 [0,2,0,0,0,0|0,0,1]=3 117 B8R0.1 CCOC(=O)CCCO C91677 [0,2,0,0,0,0|0,0,2]=4 118 B8R0.3 CCCC(=O)C(=O)OC T72754 [0,2,0,0,0,0|1,0,1]=4 119 B8R0.3 CCOC(=O)[C@@H](O)CC T72564 [0,2,0,0,0,0|0,0,2]=4 120 B8R0.6 COC(=O)COCCO D84694 [0,2,0,0,0,0|1,0,1]=4 121 B8R0.12 CCO[P@@](=O)([O-])C(=O)[O-] D80893 [0,2,0,0,0,0|2,0,0]=4 122 B6R1.2 NC1=NCCO1 53947 [1,0,0,1,0,0|2,0,0]=4 123 B6R1.2 O=C1C=CCN1 AC1277 [1,0,0,1,0,0|1,0,1]=4 124 B6R1.5 CC1CC(=O)C1 P12177 [1,0,0,1,0,0|1,0,1]=4 125 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [1,0,0,1,0,0|0,0,1]=3 126 B6R1.4 C[C@@H]1OCC1=O P16003 [1,0,0,1,0,0|1,0,1]=4 127 B8R1.1 CC1=CC=C(C=O)N1 29847 [0,1,0,1,0,0|1,0,1]=4 128 B8R1.1 CC1=NC=C(C=O)O1 C10143 [0,1,0,1,0,0|1,0,1]=4 129 B8R1.1 CCC1=CC=C(C)O1 A12137 [0,1,0,1,0,0|1,0,0]=3 130 B8R1.1 CN1C=CC(C=O)=C1 AT16322 [0,1,0,1,0,0|2,0,0]=4 131 B8R1.1 NC[C@H]1CNC(=O)O1 P14233 [0,1,0,1,0,0|1,0,1]=4 132 B8R1.1 NC[C@H]1CNC(=O)O1 P14473 [0,1,0,1,0,0|1,0,1]=4 133 B8R1.1 NC[C@H]1CNC(=O)O1 P14857 [0,1,0,1,0,0|1,0,1]=4 134 B8R1.1 O=C1CC[C@H](CI)O1 AB22632 [0,1,0,1,0,0|0,0,2]=4 135 B8R1.1 O=C1CC[C@H](CO)O1 80970 [0,1,0,1,0,0|0,0,2]=4 136 B8R1.1 O=C1NC[C@H](CO)O1 70228 [0,1,0,1,0,0|1,0,1]=4 137 B8R1.4 C=C1CCCC(=O)O1 D93802 [0,1,0,1,0,0|1,0,0]=3 138 B8R1.4 CC1=CC(=O)OCC1 D93039 [0,1,0,1,0,0|0,0,0]=2 139 B8R1.4 C[C@H]1CCOC(=O)O1 W17381 [0,1,0,1,0,0|0,0,2]=4 140 B8R1.4 NC1=CC(=O)COC1 P18321 [0,1,0,1,0,0|2,0,0]=4 141 B8R1.18 CC1=CC(=O)C[C@@H]1C C74561 [0,1,0,1,0,0|1,0,0]=3 142 B8R1.18 CC1=C[C@@H](O)OC1=O C77517 [0,1,0,1,0,0|1,0,0]=3 143 B8R1.18 CC1=C[C@H](Cl)OC1=O F17135 [0,1,0,1,0,0|1,0,0]=3 144 B8R1.18 CN1NC(=O)C=C1N P19144 [0,1,0,1,0,0|2,0,0]=4 145 B8R1.18 O=C1C=C(Cl)[C@@H](O)O1 C75058 [0,1,0,1,0,0|1,0,0]=3 146 B8R1.51 CC1(C)C=CC(=O)C1 S10959 [0,1,0,1,0,0|1,0,0]=3 147 B8R1.51 CC1(C)CCC(=O)O1 48435 [0,1,0,1,0,0|0,0,2]=4 148 B8R1.51 CC1(C)CNC(=O)O1 90053 [0,1,0,1,0,0|1,0,1]=4 149 B8R1.3 C[C@@H]1C=CC(=O)CC1 P17313 [0,1,0,1,0,0|1,0,0]=3 150 B8R1.3 C[C@H]1CNC(=O)CO1 AC2156 [0,1,0,1,0,0|1,0,1]=4 151 B8R1.3 O=C1C=C[C@@H](O)OC1 SC1227 [0,1,0,1,0,0|1,0,0]=3 152 B8R1.3 O=C1CC[C@H](O)CO1 F13840 [0,1,0,1,0,0|0,0,2]=4 153 B8R1.5 C[C@H]1CCCOC1=O AB4082 [0,1,0,1,0,0|0,0,2]=4 154 B8R1.5 O=C1OCCC[C@@H]1O 27422 [0,1,0,1,0,0|0,0,2]=4 155 B8R1.22 O=C1CNCCOC1 P20266 [0,1,0,1,0,0|1,0,1]=4 156 B8R1.22 O=C1COCCCN1 71169 [0,1,0,1,0,0|1,0,1]=4 157 B8R1.22 O=C1OCCCCO1 D93115 [0,1,0,1,0,0|0,0,2]=4 158 B8R1.50 CC1=C(Br)COC1=O W19136 [0,1,0,1,0,0|0,0,2]=4 159 B8R1.37 CCOC(=O)[C@@H]1CO1 20558 [0,1,0,1,0,0|0,0,2]=4 160 B8R1.8 CCCC1=NNC=C1 C16284 [0,1,0,1,0,0|2,0,0]=4 161 B8R1.8 CCOC1=NNC=C1 AT14799 [0,1,0,1,0,0|1,0,0]=3 162 B8R1.11 CCN1C=CN=C1Br AT15593 [0,1,0,1,0,0|2,0,0]=4