0 B11R1.509 C1CCC(CC1)NS(=O)(=O)O TS47767 [0,0,0,0,0,0|0,0,0]=0 1 B11R1.509 C1CCC(CC1)NS(=O)(=O)[O-] TS38083 [0,0,0,0,0,0|0,0,1]=1 2 B11R1.509 C1CCC(CC1)NS(=O)(=O)[O-] TS69136 [0,0,0,0,0,0|0,0,1]=1 3 B11R1.509 CC(C)(C)NC1CCCCC1 TS41544 [0,0,0,0,0,0|4,0,0]=4 4 B11R1.509 CC(C)(CC1CCCCC1)O TS41693 [0,0,0,0,0,0|4,0,0]=4 5 B11R1.509 CP(=O)(O)OC1CCCCC1 TS14157 [0,0,0,0,0,0|3,0,0]=3 6 B11R1.509 CS(=O)(=O)NC1CCNCC1 TS14258 [0,0,0,0,0,0|2,0,0]=2 7 B10R1.18 C1CC(CNC1)CC(=O)O TS14484 [1,0,0,0,0,0|3,0,0]=4 8 B10R1.18 C1CC(CNC1)CC(=O)O TS86609 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.18 C1CCC(CC1)CC(=O)O TS06711 [1,0,0,0,0,0|2,0,0]=3 10 B10R1.18 C1CCC(CC1)NC(=O)N TS06732 [1,0,0,0,0,0|2,0,0]=3 11 B10R1.18 C1CCC(CC1)NC(=S)N TS11048 [1,0,0,0,0,0|2,1,0]=4 12 B10R1.18 C1CCC(CC1)OC(=O)Cl TS11630 [1,0,0,0,0,0|3,0,0]=4 13 B10R1.18 C1CCC(CC1)O[N+](=O)[O-] TS07074 [1,0,0,0,0,0|2,0,1]=4 14 B10R1.18 C1CCN(CC1)CC(=O)O TS06867 [1,0,0,0,0,0|3,0,0]=4 15 B10R1.18 C1CCOC(C1)CC(=O)O TS60188 [1,0,0,0,0,0|3,0,0]=4 16 B10R1.18 C1CNCCC1CC(=O)O TS87660 [1,0,0,0,0,0|3,0,0]=4 17 B10R1.18 C1CNCCC1NC(=O)N TS47807 [1,0,0,0,0,0|3,0,0]=4 18 B10R1.18 C1COCCC1CC(=O)O TS02099 [1,0,0,0,0,0|3,0,0]=4 19 B10R1.18 CC(=O)CC1CCCCC1 TS06510 [1,0,0,0,0,0|3,0,0]=4 20 B10R1.18 CC(=O)NC1CCCNC1 TS16730 [1,0,0,0,0,0|3,0,0]=4 21 B10R1.18 CC(=O)NC1CCNCC1 TS06734 [1,0,0,0,0,0|3,0,0]=4 22 B10R1.18 CC(=O)OC1CCCCC1 TS37599 [1,0,0,0,0,0|3,0,0]=4 23 B10R1.18 CC(C)NC1CCCCC1 TS37519 [1,0,0,0,0,0|3,0,0]=4 24 B12R1.564 CN(C1CCCNC1)S(=O)(=O)C TS90473 [0,1,0,0,0,0|2,0,0]=3 25 B12R1.564 CN(C1CCNCC1)S(=O)(=O)C TS89685 [0,1,0,0,0,0|2,0,0]=3 26 B12R1.564 CN([C@@H]1CCCNC1)S(=O)(=O)C TS91868 [0,1,0,0,0,0|2,0,0]=3 27 B12R1.564 CN([C@H]1CCCNC1)S(=O)(=O)C TS92523 [0,1,0,0,0,0|2,0,0]=3 28 B10R0.22 C(CNCCN)CS(=O)(=O)O TS48297 [0,0,1,0,0,0|3,0,0]=4 29 B10R0.22 CCCCCCCS(=O)(=O)[O-] TS19397 [0,0,1,0,0,0|1,0,1]=3 30 B10R0.22 CCCCCCOS(=O)(=O)[O-] TS19732 [0,0,1,0,0,0|1,0,1]=3 31 B10R1.28 C1CCC(CC1)P(=O)(Cl)Cl TS19144 [0,0,0,0,1,0|3,0,0]=4 32 B10R1.28 C1COCCN1S(=O)(=O)Cl TS86585 [0,0,0,0,1,0|3,0,0]=4 33 B10R1.28 CS(=O)(=O)C1CCCNC1 TS90528 [0,0,0,0,1,0|2,0,0]=3 34 B10R1.28 CS(=O)(=O)C1CCNCC1 TS88944 [0,0,0,0,1,0|2,0,0]=3 35 B10R1.28 CS(=O)(=O)[C@@H]1CCCNC1 TS87882 [0,0,0,0,1,0|2,0,0]=3 36 B10R1.28 CS(=O)(=O)[C@H]1CCCNC1 TS90529 [0,0,0,0,1,0|2,0,0]=3 37 B12R1.891 C1COCCN1CCS(=O)(=O)O TS44345 [0,0,0,0,0,1|3,0,0]=4 38 B12R1.891 C1COCCN1CCS(=O)(=O)O TS81477 [0,0,0,0,0,1|3,0,0]=4 39 B9R0.14 CCCC(CC)CC(=O)O TS40205 [1,0,1,0,0,0|2,0,0]=4 40 B9R0.2 CCCCCCCC(=O)O TS40219 [1,0,1,0,0,0|2,0,0]=4 41 B9R0.38 CCCCCCP(=O)(O)O TS43019 [1,0,1,0,0,0|1,0,1]=4 42 B9R0.38 CCCCCCS(=O)(=O)Cl TS64995 [1,0,1,0,0,0|1,0,0]=3 43 B9R0.38 CCCCCCS(=O)(=O)[O-] TS50731 [1,0,1,0,0,0|0,0,1]=3 44 B9R0.4 CCCCC(C)CC(=O)O TS40195 [1,0,1,0,0,0|2,0,0]=4 45 B9R0.4 CCCC[C@@H](C)CC(=O)O TS40197 [1,0,1,0,0,0|2,0,0]=4 46 B9R0.4 CCCC[C@H](C)CC(=O)O TS40208 [1,0,1,0,0,0|2,0,0]=4 47 B9R1.8 C1CCC(CC1)N=C=O TS22947 [2,0,0,0,0,0|1,0,1]=4 48 B9R1.8 C1CCC(CC1)NC=O TS05278 [2,0,0,0,0,0|1,0,0]=3 49 B9R1.8 C1CCC(CC1)OC=O TS05353 [2,0,0,0,0,0|2,0,0]=4 50 B9R1.8 CCNC1CCCCC1 TS36260 [2,0,0,0,0,0|2,0,0]=4 51 B11R0.159 CCCCCCCCS(=O)(=O)Cl TS44278 [0,1,1,0,0,0|2,0,0]=4 52 B11R0.159 CCCCCCCCS(=O)(=O)O TS17934 [0,1,1,0,0,0|1,0,0]=3 53 B11R0.159 CCCCCCCCS(=O)(=O)[O-] TS22083 [0,1,1,0,0,0|1,0,1]=4 54 B11R1.20 CC(=O)NC1CCC(CC1)O TS10867 [1,1,0,0,0,0|2,0,0]=4 55 B11R1.20 C[C@H]1CC[C@@H](CC1)CC(=O)O TS41634 [1,1,0,0,0,0|2,0,0]=4 56 B11R1.36 C1CCC(CC1)C(C(=O)O)N TS09168 [1,1,0,0,0,0|2,0,0]=4 57 B11R1.36 C1CCC(CC1)C(C(=O)O)O TS41905 [1,1,0,0,0,0|2,0,0]=4 58 B11R1.36 C1CCC(CC1)[C@@H](C(=O)O)O TS41892 [1,1,0,0,0,0|2,0,0]=4 59 B11R1.36 C1CCC(CC1)[C@H](C(=O)O)N TS17745 [1,1,0,0,0,0|2,0,0]=4 60 B11R1.40 C1CCC(CC1)NC(=O)CCl TS46019 [1,1,0,0,0,0|2,0,0]=4 61 B11R1.40 C1CCC(CC1)NC(=O)CN TS39645 [1,1,0,0,0,0|2,0,0]=4 62 B11R1.40 C1CCC(CC1)NC(=O)CN TS41668 [1,1,0,0,0,0|2,0,0]=4 63 B11R1.40 C1CCC(CC1)NC(=O)NN TS10884 [1,1,0,0,0,0|2,0,0]=4 64 B11R1.40 C=CC(=O)NC1CCCCC1 TS41301 [1,1,0,0,0,0|2,0,0]=4 65 B11R1.928 C1CCC(CC1)(CC(=O)O)O TS46967 [1,1,0,0,0,0|2,0,0]=4 66 B11R1.19 CC1CCN(CC1)S(=O)(=O)Cl TS18532 [0,1,0,0,1,0|2,0,0]=4 67 B11R1.19 CS(=O)(=O)N1CCC(CC1)N TS86146 [0,1,0,0,1,0|2,0,0]=4 68 B11R1.573 C1CCC(CC1)(N)P(=O)(O)O TS15757 [0,1,0,0,1,0|1,0,1]=4 69 B11R1.357 CN(C1CCNC1)S(=O)(=O)C TS87115 [0,1,0,0,1,0|2,0,0]=4 70 B11R1.357 CN([C@@H]1CCNC1)S(=O)(=O)C TS92580 [0,1,0,0,1,0|2,0,0]=4 71 B11R1.357 CN([C@H]1CCNC1)S(=O)(=O)C TS92873 [0,1,0,0,1,0|2,0,0]=4 72 B11R1.1121 CS(=O)(=O)N1CCCNCC1 TS14259 [0,0,1,1,0,0|2,0,0]=4 73 B11R2.1852 C1CCC2C(C1)C2C(=O)O TS06465 [1,0,0,1,0,0|2,0,0]=4 74 B9R1.6 B(C1CCCCC1)(O)O TS85497 [1,0,0,0,1,0|1,0,1]=4 75 B9R1.6 C1CC(CNC1)C(=O)O TS05456 [1,0,0,0,1,0|2,0,0]=4 76 B9R1.6 C1CC(CNC1)C(=O)O TS94707 [1,0,0,0,1,0|2,0,0]=4 77 B9R1.6 C1CC(COC1)C(=O)O TS02098 [1,0,0,0,1,0|2,0,0]=4 78 B9R1.6 C1CC(CSC1)C(=O)O TS91315 [1,0,0,0,1,0|2,0,0]=4 79 B9R1.6 C1CCC(CC1)C(=O)Cl TS07288 [1,0,0,0,1,0|2,0,0]=4 80 B9R1.6 C1CCC(CC1)C(=O)N TS00205 [1,0,0,0,1,0|2,0,0]=4 81 B9R1.6 C1CCC(CC1)C(=O)[O-] TS40838 [1,0,0,0,1,0|1,0,1]=4 82 B9R1.6 C1CCC(CC1)[N+](=O)[O-] TS56408 [1,0,0,0,1,0|1,0,1]=4 83 B9R1.6 C1CCN(CC1)C(=O)O TS05459 [1,0,0,0,1,0|2,0,0]=4 84 B9R1.6 C1CCNC(C1)C(=O)O TS02458 [1,0,0,0,1,0|2,0,0]=4 85 B9R1.6 C1CCNC(C1)C(=O)O TS42975 [1,0,0,0,1,0|2,0,0]=4 86 B9R1.6 C1CCNC(C1)C(=O)O TS94706 [1,0,0,0,1,0|2,0,0]=4 87 B9R1.6 C1CCN[C@@H](C1)C(=O)O TS56211 [1,0,0,0,1,0|2,0,0]=4 88 B9R1.6 C1CCN[C@@H](C1)C(=O)O TS94954 [1,0,0,0,1,0|2,0,0]=4 89 B9R1.6 C1CCN[C@H](C1)C(=O)O TS01764 [1,0,0,0,1,0|2,0,0]=4 90 B9R1.6 C1CCN[C@H](C1)C(=O)O TS94583 [1,0,0,0,1,0|2,0,0]=4 91 B9R1.6 C1CCOC(C1)C(=O)O TS05536 [1,0,0,0,1,0|2,0,0]=4 92 B9R1.6 C1CNCCC1C(=O)O TS42979 [1,0,0,0,1,0|2,0,0]=4 93 B9R1.6 C1CNCCC1C(=O)O TS71280 [1,0,0,0,1,0|2,0,0]=4 94 B9R1.6 C1COCCC1C(=O)O TS05526 [1,0,0,0,1,0|2,0,0]=4 95 B9R1.6 C1CSCCC1C(=O)O TS89293 [1,0,0,0,1,0|2,0,0]=4 96 B9R1.6 C1C[C@@H](CNC1)C(=O)O TS46667 [1,0,0,0,1,0|2,0,0]=4 97 B9R1.6 C1C[C@H](CNC1)C(=O)O TS00308 [1,0,0,0,1,0|2,0,0]=4 98 B9R1.6 C1C[C@H](CNC1)C(=O)O TS59489 [1,0,0,0,1,0|2,0,0]=4 99 B9R1.6 CC(=O)C1CCCCC1 TS05176 [1,0,0,0,1,0|2,0,0]=4 100 B9R1.6 CC(C1CCCCC1)O TS36346 [1,0,0,0,1,0|2,0,0]=4 101 B9R1.13 C1CCC(C1)CC(=O)O TS27085 [1,0,0,0,1,0|2,0,0]=4 102 B9R1.19 C1CCC(C1)S(=O)(=O)Cl TS12628 [0,0,0,0,2,0|1,0,0]=3 103 B9R1.19 C1CCN(C1)S(=O)(=O)N TS40888 [0,0,0,0,2,0|2,0,0]=4 104 B9R1.19 CS(=O)(=O)C1CCNC1 TS07585 [0,0,0,0,2,0|2,0,0]=4 105 B9R1.19 CS(=O)(=O)[C@@H]1CCNC1 TS90527 [0,0,0,0,2,0|2,0,0]=4 106 B9R1.19 CS(=O)(=O)[C@@H]1CCNC1 TS92142 [0,0,0,0,2,0|2,0,0]=4 107 B9R1.19 CS(=O)(=O)[C@H]1CCNC1 TS87867 [0,0,0,0,2,0|2,0,0]=4 108 B9R1.19 CS(=O)(=O)[C@H]1CCNC1 TS92254 [0,0,0,0,2,0|2,0,0]=4 109 B9R1.114 CS(=O)(=O)NC1CNC1 TS90794 [0,0,0,0,2,0|2,0,0]=4 110 B11R1.91 C1CCC(CC1)C=CC(=O)O TS41400 [1,0,0,0,0,1|2,0,0]=4 111 B13R1.3523 C1CCC(CC1)NCCS(=O)(=O)O TS20418 [0,0,0,0,0,2|0,0,0]=2 112 B13R1.3523 C1CCC(CC1)NCCS(=O)(=O)[O-] TS52850 [0,0,0,0,0,2|0,0,1]=3