0 B7R0.4 CC(=O)NCCC#N AIFCHEM-94605345768 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.4 CCNCC(C)C AIFCHEM-94537422162 [1,0,0,0,0,0|2,0,1]=4 2 B6R0.6 CCCNCCO AIFCHEM-94577775848 [1,0,0,0,0,0|1,0,2]=4 3 B6R0.6 CCNCCCO AIFCHEM-94537415438 [1,0,0,0,0,0|1,0,2]=4 4 B8R0.5 CCCN(C)CC(C)O AIFCHEM-94569013631 [0,1,0,0,0,0|1,0,2]=4 5 B8R0.5 COCC(C)NC(=O)C AIFCHEM-6033665979 [0,1,0,0,0,0|2,0,0]=3 6 B8R0.5 COC[C@@H](C)NC(=O)C AIFCHEM-94601268934 [0,1,0,0,0,0|2,0,0]=3 7 B8R0.5 COC[C@H](C)NC(=O)C AIFCHEM-5679939052 [0,1,0,0,0,0|2,0,0]=3 8 B8R0.6 CCC(=O)NCCOC AIFCHEM-94526499594 [0,1,0,0,0,0|2,0,0]=3 9 B8R0.6 CCCNCC(O)CO AIFCHEM-94569020656 [0,1,0,0,0,0|1,0,2]=4 10 B8R0.6 CCCNC[C@@H](O)CO AIFCHEM-94569021250 [0,1,0,0,0,0|1,0,2]=4 11 B8R0.6 CCCNC[C@H](O)CO AIFCHEM-94521369678 [0,1,0,0,0,0|1,0,2]=4 12 B8R0.6 CCN(C)CCCCO AIFCHEM-94537421494 [0,1,0,0,0,0|3,0,0]=4 13 B8R0.6 CSCCNC(=O)CO AIFCHEM-94532684957 [0,1,0,0,0,0|2,0,0]=3 14 B8R0.7 CC(C)CNCCCO AIFCHEM-94572975411 [0,1,0,0,0,0|2,0,1]=4 15 B8R0.7 CCCCNCC(C)C AIFCHEM-94570975038 [0,1,0,0,0,0|1,0,1]=3 16 B8R0.7 CCNCCCN(C)C AIFCHEM-94537412068 [0,1,0,0,0,0|2,0,0]=3 17 B8R0.7 COCCCNC(=O)C AIFCHEM-94535593052 [0,1,0,0,0,0|1,0,0]=2 18 B8R0.7 COCCNCC(C)C AIFCHEM-94572971410 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.7 CSCCCNC(=O)C AIFCHEM-94535596324 [0,1,0,0,0,0|1,0,0]=2 20 B8R0.8 CCCNC(C)C(C)O AIFCHEM-94547073103 [0,1,0,0,0,0|1,0,2]=4 21 B8R0.9 CNC(=O)CNC(=O)C AIFCHEM-94605353566 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.21 CCCNCC(C)(C)O AIFCHEM-94569016821 [0,1,0,0,0,0|1,0,2]=4 23 B8R0.21 CCNCCS(=O)(=O)N AIFCHEM-94537426743 [0,1,0,0,0,0|3,0,0]=4 24 B8R0.28 CC(=O)NCCC(=O)N AIFCHEM-94535598360 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.28 CC(=O)NCCN(C)C AIFCHEM-5916242960 [0,1,0,0,0,0|2,0,0]=3 26 B8R1.6 CCCN1CC(C1)F AIFCHEM-94569020674 [0,0,0,1,0,0|2,0,1]=4 27 B8R1.6 CCNC1CC(C1)F AIFCHEM-94537414225 [0,0,0,1,0,0|2,0,1]=4 28 B8R1.6 CCN[C@H]1C[C@@H](C1)F AIFCHEM-94537415214 [0,0,0,1,0,0|2,0,1]=4 29 B8R1.6 CCN[C@H]1C[C@H](C1)F AIFCHEM-94537415213 [0,0,0,1,0,0|2,0,1]=4 30 B8R1.7 CC(=O)N1CCSC1 AIFCHEM-5599280756 [0,0,0,1,0,0|2,0,0]=3 31 B8R1.9 CCNC[C@@H]1C[C@H]1C AIFCHEM-94537417631 [0,0,0,1,0,0|2,0,1]=4 32 B8R1.34 CC(=O)NC1CSC1 AIFCHEM-94605343235 [0,0,0,1,0,0|2,0,0]=3 33 B5R0.2 CCNCCF AIFCHEM-94537421854 [2,0,0,0,0,0|2,0,0]=4 34 B7R0.2 CCN(C)CC(=O)O AIFCHEM-94537423902 [1,1,0,0,0,0|2,0,0]=4 35 B7R0.3 CCCNC(=O)CO AIFCHEM-94532683616 [1,1,0,0,0,0|1,0,0]=3 36 B7R0.3 CCNCC(=O)NC AIFCHEM-94562545297 [1,1,0,0,0,0|1,0,0]=3 37 B7R0.5 CCNC(C)C(=O)N AIFCHEM-94537421902 [1,1,0,0,0,0|2,0,0]=4 38 B7R0.5 CCNC(C)C(=O)O AIFCHEM-94537419943 [1,1,0,0,0,0|2,0,0]=4 39 B7R0.5 CCN[C@@H](C)C(=O)N AIFCHEM-94537424903 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.5 CCN[C@@H](C)C(=O)O AIFCHEM-94576654329 [1,1,0,0,0,0|2,0,0]=4 41 B7R0.5 CCN[C@H](C)C(=O)N AIFCHEM-94537424731 [1,1,0,0,0,0|2,0,0]=4 42 B7R0.5 CCN[C@H](C)C(=O)O AIFCHEM-94537420413 [1,1,0,0,0,0|2,0,0]=4 43 B7R0.1 CCCCNCCC AIFCHEM-94569018116 [1,1,0,0,0,0|0,0,1]=3 44 B7R0.1 CCNCCSCC AIFCHEM-94537422686 [1,1,0,0,0,0|1,0,1]=4 45 B9R0.6 COCC(C)N(C)C(=O)C AIFCHEM-94605340310 [0,2,0,0,0,0|2,0,0]=4 46 B9R0.14 CCCN(CC)CC(=O)O AIFCHEM-94537424498 [0,2,0,0,0,0|2,0,0]=4 47 B9R0.14 CCNC(CC)CC(=O)O AIFCHEM-94537417368 [0,2,0,0,0,0|2,0,0]=4 48 B9R0.14 CCN[C@@H](CC)CC(=O)O AIFCHEM-94537417981 [0,2,0,0,0,0|2,0,0]=4 49 B9R0.34 C#CC(=O)NC(C)CCC AIFCHEM-94560482458 [0,2,0,0,0,0|1,0,1]=4 50 B9R0.34 C#CC(=O)N[C@@H](C)CCC AIFCHEM-94525196407 [0,2,0,0,0,0|1,0,1]=4 51 B9R0.34 C#CC(=O)N[C@H](C)CCC AIFCHEM-94525190584 [0,2,0,0,0,0|1,0,1]=4 52 B9R0.34 CCCC(C)NC(=O)CC AIFCHEM-94560484547 [0,2,0,0,0,0|1,0,0]=3 53 B9R0.34 CCCC(C)NC(=O)CO AIFCHEM-94560484548 [0,2,0,0,0,0|1,0,0]=3 54 B9R0.34 CCC[C@@H](C)NC(=O)CC AIFCHEM-94526499031 [0,2,0,0,0,0|1,0,0]=3 55 B9R0.34 CCC[C@@H](C)NC(=O)CO AIFCHEM-94532674236 [0,2,0,0,0,0|1,0,0]=3 56 B9R0.34 CCC[C@H](C)NC(=O)CC AIFCHEM-94526504854 [0,2,0,0,0,0|1,0,0]=3 57 B9R0.34 CCC[C@H](C)NC(=O)CO AIFCHEM-94532680059 [0,2,0,0,0,0|1,0,0]=3 58 B9R0.34 COCC(C)NC(=O)CO AIFCHEM-94532682027 [0,2,0,0,0,0|2,0,0]=4 59 B9R0.34 COC[C@@H](C)NC(=O)CO AIFCHEM-94601273051 [0,2,0,0,0,0|2,0,0]=4 60 B9R0.34 COC[C@H](C)NC(=O)CO AIFCHEM-94572810236 [0,2,0,0,0,0|2,0,0]=4 61 B9R0.53 CC(=O)NC(C)CN(C)C AIFCHEM-94535599332 [0,2,0,0,0,0|2,0,0]=4 62 B9R0.1 C#CC(=O)NCCC(C)C AIFCHEM-94525199807 [0,2,0,0,0,0|1,0,1]=4 63 B9R0.1 CC(CO)NCCC(=O)O AIFCHEM-5885922854 [0,2,0,0,0,0|2,0,0]=4 64 B9R0.1 CCC(=O)NCCC(C)C AIFCHEM-94526508254 [0,2,0,0,0,0|1,0,0]=3 65 B9R0.1 CCC(F)CNCC(C)C AIFCHEM-94572974343 [0,2,0,0,0,0|1,0,1]=4 66 B9R0.1 COC(=O)CCNC(=O)C AIFCHEM-94535595323 [0,2,0,0,0,0|1,0,1]=4 67 B9R0.5 C#CCC(=O)NCCOC AIFCHEM-6016769030 [0,2,0,0,0,0|2,0,0]=4 68 B9R0.5 C#CCC(=O)NCCSC AIFCHEM-5865843417 [0,2,0,0,0,0|2,0,0]=4 69 B9R0.5 CCCCCN(C)CCO AIFCHEM-94551423596 [0,2,0,0,0,0|1,0,1]=4 70 B9R0.5 CCNCCC(=O)OCC AIFCHEM-94537421553 [0,2,0,0,0,0|1,0,0]=3 71 B9R0.5 COCCNC(=O)CC#N AIFCHEM-94559910138 [0,2,0,0,0,0|2,0,0]=4 72 B9R0.5 CSCCNC(=O)CSC AIFCHEM-94598929502 [0,2,0,0,0,0|2,0,0]=4 73 B9R0.24 CCC(=O)NCC(=O)NC AIFCHEM-94562554628 [0,2,0,0,0,0|1,0,1]=4 74 B9R0.24 CCN(C)CCC(=O)NC AIFCHEM-94601213308 [0,2,0,0,0,0|1,0,0]=3 75 B9R0.46 CCCCCNC(=O)CO AIFCHEM-94532685258 [0,2,0,0,0,0|0,0,0]=2 76 B9R0.46 CCCCNCC(C)OC AIFCHEM-94523040962 [0,2,0,0,0,0|0,0,2]=4 77 B9R0.46 CCCCNC[C@@H](C)OC AIFCHEM-94608836381 [0,2,0,0,0,0|0,0,2]=4 78 B9R0.46 CCCCNC[C@H](C)OC AIFCHEM-94523043222 [0,2,0,0,0,0|0,0,2]=4 79 B9R0.46 CCCNCCC(C)CO AIFCHEM-94569018822 [0,2,0,0,0,0|0,0,2]=4 80 B9R0.46 CCOCCNC(=O)CO AIFCHEM-94548617327 [0,2,0,0,0,0|1,0,0]=3 81 B9R0.47 CCCCNC(C)C(C)O AIFCHEM-94547071284 [0,2,0,0,0,0|0,0,2]=4 82 B9R0.47 CCCCN[C@@H](C)C(=O)O AIFCHEM-94523039192 [0,2,0,0,0,0|1,0,0]=3 83 B9R0.47 CCCCN[C@H](C)C(=O)O AIFCHEM-94523036726 [0,2,0,0,0,0|1,0,0]=3 84 B9R0.47 COCCNC(=O)C(C)C AIFCHEM-94545041132 [0,2,0,0,0,0|2,0,0]=4 85 B9R0.2 C#CCOCCNC(=O)C AIFCHEM-94535591115 [0,2,0,0,0,0|0,0,2]=4 86 B9R0.2 CCCCCNCC(C)C AIFCHEM-94563719037 [0,2,0,0,0,0|1,0,1]=4 87 B9R0.2 CCCNCCCC(=O)O AIFCHEM-94569019960 [0,2,0,0,0,0|1,0,0]=3 88 B9R0.2 CCCNCCNC(=O)N AIFCHEM-94569014729 [0,2,0,0,0,0|1,0,0]=3 89 B9R0.2 CCCNCCOC(=O)C AIFCHEM-94569015165 [0,2,0,0,0,0|0,0,0]=2 90 B9R0.2 CCCNCCOC(C)C AIFCHEM-94569022755 [0,2,0,0,0,0|1,0,1]=4 91 B9R0.2 CCNCCCCN(C)C AIFCHEM-94537420638 [0,2,0,0,0,0|2,0,0]=4 92 B9R0.2 CCNCCCNC(=O)C AIFCHEM-94537421360 [0,2,0,0,0,0|0,0,0]=2 93 B9R0.2 CCNCCOCC(=O)O AIFCHEM-94537411644 [0,2,0,0,0,0|1,0,0]=3 94 B9R0.2 CCNCCSCC(=O)O AIFCHEM-94535042891 [0,2,0,0,0,0|1,0,0]=3 95 B9R0.2 CCOCCCNC(=O)C AIFCHEM-94535598214 [0,2,0,0,0,0|0,0,0]=2 96 B9R0.2 CCSCCNCC(C)C AIFCHEM-94572982023 [0,2,0,0,0,0|1,0,1]=4 97 B9R0.2 COCCCNCC(C)C AIFCHEM-94572976670 [0,2,0,0,0,0|1,0,1]=4 98 B9R0.38 CCNCCCS(=O)(=O)O AIFCHEM-94537420840 [0,2,0,0,0,0|2,0,0]=4 99 B9R0.48 CCCN(C)CCC(C)C AIFCHEM-94569016119 [0,2,0,0,0,0|1,0,1]=4 100 B9R0.48 CCNC(=O)CNC(=O)C AIFCHEM-5821849821 [0,2,0,0,0,0|1,0,1]=4 101 B9R0.48 CCOC(=O)CNC(=O)C AIFCHEM-94605354824 [0,2,0,0,0,0|1,0,1]=4 102 B9R0.55 CC(=O)NCCOC(C)C AIFCHEM-6271109492 [0,2,0,0,0,0|1,0,0]=3 103 B9R0.7 CC(C)CN[C@@H](C)C(=O)O AIFCHEM-94572982216 [0,2,0,0,0,0|2,0,0]=4 104 B9R0.7 CC(C)CN[C@H](C)C(=O)O AIFCHEM-94572979750 [0,2,0,0,0,0|2,0,0]=4 105 B9R0.13 CCCNC(CC)C(=O)O AIFCHEM-94569016786 [0,2,0,0,0,0|2,0,0]=4 106 B9R0.13 CCCNC(CO)C(=O)O AIFCHEM-94569017027 [0,2,0,0,0,0|2,0,0]=4 107 B9R0.13 CCCN[C@@H](CC)C(=O)O AIFCHEM-94569020414 [0,2,0,0,0,0|2,0,0]=4 108 B9R0.13 CCCN[C@@H](CO)C(=O)O AIFCHEM-94569013545 [0,2,0,0,0,0|2,0,0]=4 109 B9R0.13 CCCN[C@H](CC)C(=O)O AIFCHEM-94569016473 [0,2,0,0,0,0|2,0,0]=4 110 B9R0.13 CCCN[C@H](CO)C(=O)O AIFCHEM-94569017139 [0,2,0,0,0,0|2,0,0]=4 111 B9R0.13 CCN(CCSC)C(=O)C AIFCHEM-98288877231 [0,2,0,0,0,0|2,0,0]=4 112 B7R1.20 CC(=O)NC1CC1 AIFCHEM-6145357787 [1,0,0,1,0,0|1,0,0]=3 113 B9R1.7 CCCN1CCC(C1)F AIFCHEM-94569013737 [0,1,0,1,0,0|1,0,1]=4 114 B9R1.7 CCCN1CC[C@@H](C1)F AIFCHEM-94569011947 [0,1,0,1,0,0|1,0,1]=4 115 B9R1.7 CCCN1CC[C@H](C1)F AIFCHEM-94569011948 [0,1,0,1,0,0|1,0,1]=4 116 B9R1.7 CCNC1CCC(C1)O AIFCHEM-94537412824 [0,1,0,1,0,0|0,0,2]=4 117 B9R1.7 CCN[C@@H]1CC[C@@H](C1)O AIFCHEM-94537413980 [0,1,0,1,0,0|0,0,2]=4 118 B9R1.7 CCN[C@@H]1CC[C@H](C1)O AIFCHEM-94571556877 [0,1,0,1,0,0|0,0,2]=4 119 B9R1.7 CCN[C@H]1CC[C@@H](C1)O AIFCHEM-94537415911 [0,1,0,1,0,0|0,0,2]=4 120 B9R1.7 CCN[C@H]1CC[C@H](C1)O AIFCHEM-94537414200 [0,1,0,1,0,0|0,0,2]=4 121 B9R1.53 CC(=O)NC1CC(C1)F AIFCHEM-94535590499 [0,1,0,1,0,0|1,0,0]=3 122 B9R1.53 CC(=O)N[C@H]1C[C@@H](C1)F AIFCHEM-94605344762 [0,1,0,1,0,0|1,0,0]=3 123 B9R1.53 CC(=O)N[C@H]1C[C@H](C1)F AIFCHEM-5940787205 [0,1,0,1,0,0|1,0,0]=3 124 B9R1.137 CC(=O)NC(C)C1CC1 AIFCHEM-94535596446 [0,1,0,1,0,0|1,0,0]=3 125 B9R1.137 CC(=O)N[C@@H](C)C1CC1 AIFCHEM-94605348586 [0,1,0,1,0,0|1,0,0]=3 126 B9R1.137 CC(=O)N[C@H](C)C1CC1 AIFCHEM-94605348551 [0,1,0,1,0,0|1,0,0]=3 127 B9R1.171 CC(=O)NC1(COC1)C AIFCHEM-5633528295 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.16 CCCCNC1CC1F AIFCHEM-94523030738 [0,1,0,1,0,0|1,0,1]=4 129 B9R1.16 CCCCN[C@@H]1C[C@@H]1F AIFCHEM-94523031538 [0,1,0,1,0,0|1,0,1]=4 130 B9R1.16 CCCCN[C@@H]1C[C@H]1F AIFCHEM-94523028706 [0,1,0,1,0,0|1,0,1]=4 131 B9R1.16 CCCCN[C@H]1C[C@@H]1F AIFCHEM-94523032760 [0,1,0,1,0,0|1,0,1]=4 132 B9R1.16 CCCCN[C@H]1C[C@H]1F AIFCHEM-94523031537 [0,1,0,1,0,0|1,0,1]=4 133 B9R1.16 CCCNC[C@@H]1C[C@H]1C AIFCHEM-94599414203 [0,1,0,1,0,0|1,0,1]=4 134 B9R1.79 CCC(=O)NC1CSC1 AIFCHEM-94526501439 [0,1,0,1,0,0|2,0,0]=4 135 B9R1.81 C#CC(=O)N1CCC1C AIFCHEM-94525191487 [0,1,0,1,0,0|1,0,1]=4 136 B9R1.81 C#CC(=O)N1CC[C@@H]1C AIFCHEM-94525203578 [0,1,0,1,0,0|1,0,1]=4 137 B9R1.81 C#CC(=O)N1CC[C@H]1C AIFCHEM-94525202066 [0,1,0,1,0,0|1,0,1]=4 138 B9R1.6 CC(=O)N1CC=CCC1 AIFCHEM-94605348043 [0,1,0,1,0,0|0,0,2]=4 139 B9R1.9 CCCCN1CC(C1)C AIFCHEM-94523043610 [0,1,0,1,0,0|1,0,1]=4 140 B9R1.9 CCCNC1CN(C1)C AIFCHEM-94569009468 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.84 CC(C)CNC1CCC1 AIFCHEM-94563719298 [0,1,0,1,0,0|1,0,1]=4 142 B9R1.84 CC(C)NCC1CCC1 AIFCHEM-94520539426 [0,1,0,1,0,0|1,0,1]=4 143 B9R1.84 CC(O)CNC1CCC1 AIFCHEM-94576057639 [0,1,0,1,0,0|0,0,2]=4 144 B9R1.84 C[C@@H](O)CNC1CCC1 AIFCHEM-94576051902 [0,1,0,1,0,0|0,0,2]=4 145 B9R1.84 C[C@H](O)CNC1CCC1 AIFCHEM-94576051903 [0,1,0,1,0,0|0,0,2]=4 146 B9R1.96 CCN1CC[C@H]1C(=O)N AIFCHEM-94567088427 [0,1,0,1,0,0|1,0,0]=3 147 B9R1.95 CSC1CN(C1)C(=O)C AIFCHEM-94605344908 [0,1,0,1,0,0|2,0,0]=4 148 B9R1.110 CC(=O)N(C)C1COC1 AIFCHEM-5998443034 [0,1,0,1,0,0|2,0,0]=4 149 B9R1.147 CC(=O)NCC1(CC1)F AIFCHEM-5721122163 [0,1,0,1,0,0|1,0,0]=3