0 B9R1.35 C1C(N=C(S1)N)C(=O)O TS47352 [0,0,0,0,0,0|2,0,1]=3 1 B9R1.35 C1C(NC(=O)N1)C(=O)O TS36460 [0,0,0,0,0,0|1,0,0]=1 2 B9R1.35 C1C(OC(S1)C(=O)O)O TS09846 [0,0,0,0,0,0|2,0,2]=4 3 B9R1.35 C1CC(=O)CC1C(=O)O TS70700 [0,0,0,0,0,0|1,0,0]=1 4 B9R1.35 C1CC(=O)C[C@@H]1C(=O)O TS90178 [0,0,0,0,0,0|1,0,0]=1 5 B9R1.35 C1CC(=O)C[C@H]1C(=O)O TS86854 [0,0,0,0,0,0|1,0,0]=1 6 B9R1.35 C1CC(=O)NC1C(=O)O TS05440 [0,0,0,0,0,0|0,0,0]=0 7 B9R1.35 C1CC(=O)NC1C(=O)[O-] TS09995 [0,0,0,0,0,0|0,0,1]=1 8 B9R1.35 C1CC(=O)N[C@@H]1C(=O)N TS36282 [0,0,0,0,0,0|1,0,0]=1 9 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O TS05437 [0,0,0,0,0,0|0,0,0]=0 10 B9R1.35 C1CC(=O)N[C@@H]1C(=O)[O-] TS09996 [0,0,0,0,0,0|0,0,1]=1 11 B9R1.35 C1CC(=O)N[C@@H]1C(=O)[O-] TS34243 [0,0,0,0,0,0|0,0,1]=1 12 B9R1.35 C1CC(=O)N[C@H]1C(=O)O TS05430 [0,0,0,0,0,0|0,0,0]=0 13 B9R1.35 C1CC(=O)O[C@@H]1C(=O)O TS59548 [0,0,0,0,0,0|1,0,0]=1 14 B9R1.35 C1CC(CC1C(=O)O)N TS39702 [0,0,0,0,0,0|2,0,1]=3 15 B9R1.35 C1C[C@@H](C[C@H]1C(=O)O)O TS36473 [0,0,0,0,0,0|1,0,2]=3 16 B9R1.35 C1C[C@H](C[C@@H]1C(=O)O)N TS08777 [0,0,0,0,0,0|2,0,1]=3 17 B9R1.35 C1C[C@H](C[C@@H]1C(=O)O)N TS92868 [0,0,0,0,0,0|2,0,1]=3 18 B9R1.35 C1C[C@H](C[C@H]1C(=O)O)N TS92542 [0,0,0,0,0,0|2,0,1]=3 19 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)Br TS46524 [0,0,0,0,0,0|3,0,1]=4 20 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)F TS46525 [0,0,0,0,0,0|3,0,1]=4 21 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)N TS46523 [0,0,0,0,0,0|3,0,1]=4 22 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)S TS85743 [0,0,0,0,0,0|2,1,1]=4 23 B9R1.35 C1[C@@H](CN[C@H]1C(=O)O)F TS08009 [0,0,0,0,0,0|3,0,1]=4 24 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)Br TS46521 [0,0,0,0,0,0|3,0,1]=4 25 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)F TS01733 [0,0,0,0,0,0|3,0,1]=4 26 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)N TS46520 [0,0,0,0,0,0|3,0,1]=4 27 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)O TS01525 [0,0,0,0,0,0|2,0,2]=4 28 B9R1.35 C1[C@H](NC(=O)S1)C(=O)O TS07313 [0,0,0,0,0,0|1,0,0]=1 29 B9R1.35 C1[C@H](NCC1=O)C(=O)O TS43718 [0,0,0,0,0,0|2,0,0]=2 30 B9R1.35 C1[C@H](NCC1=O)C(=O)O TS71273 [0,0,0,0,0,0|2,0,0]=2 31 B9R1.35 C1[C@H](NCC1=O)C(=O)O TS94150 [0,0,0,0,0,0|2,0,0]=2 32 B9R1.35 CC(=O)C1CCC(=O)O1 TS36267 [0,0,0,0,0,0|2,0,0]=2 33 B9R1.35 CC(C)[C@@H]1COC(=O)N1 TS46612 [0,0,0,0,0,0|3,0,1]=4 34 B9R1.35 CC(C)[C@H]1COC(=O)N1 TS08657 [0,0,0,0,0,0|3,0,1]=4 35 B9R1.35 CC1N[C@H](CS1)C(=O)O TS07362 [0,0,0,0,0,0|2,0,1]=3 36 B9R1.35 CN1CCC(C1)C(=O)O TS42973 [0,0,0,0,0,0|3,0,0]=3 37 B9R1.35 CN1CCC(C1)C(=O)O TS47006 [0,0,0,0,0,0|3,0,0]=3 38 B9R1.35 CN1CC[C@@H](C1)C(=O)O TS88736 [0,0,0,0,0,0|3,0,0]=3 39 B9R1.35 CN1CC[C@H](C1)C(=O)O TS91774 [0,0,0,0,0,0|3,0,0]=3 40 B9R1.35 C[C@@H]1C[C@@H](NC1)C(=O)O TS05455 [0,0,0,0,0,0|3,0,1]=4 41 B9R1.35 C[C@H]1C[C@H](NC1)C(=O)O TS36399 [0,0,0,0,0,0|3,0,1]=4 42 B9R1.35 Cc1ccc([nH]1)C(=O)O TS05087 [0,0,0,0,0,0|1,0,3]=4 43 B9R1.35 c1c([nH]c(=O)[nH]1)C(=O)O TS05309 [0,0,0,0,0,0|1,0,2]=3 44 B8R1.1 C1C(CNC1=O)CO TS89668 [1,0,0,0,0,0|2,0,1]=4 45 B8R1.1 C1C(OC(=O)O1)CO TS04697 [1,0,0,0,0,0|2,0,1]=4 46 B8R1.1 C1CC(=O)NC1CN TS32080 [1,0,0,0,0,0|1,0,1]=3 47 B8R1.1 C1CC(=O)N[C@@H]1CBr TS46367 [1,0,0,0,0,0|1,0,1]=3 48 B8R1.1 C1CC(=O)N[C@@H]1CN TS32077 [1,0,0,0,0,0|1,0,1]=3 49 B8R1.1 C1CC(=O)N[C@@H]1CO TS00316 [1,0,0,0,0,0|0,0,1]=2 50 B8R1.1 C1CC(=O)N[C@H]1CBr TS46368 [1,0,0,0,0,0|1,0,1]=3 51 B8R1.1 C1CC(=O)N[C@H]1CN TS32073 [1,0,0,0,0,0|1,0,1]=3 52 B8R1.1 C1CC(=O)O[C@@H]1CO TS00317 [1,0,0,0,0,0|1,0,1]=3 53 B8R1.1 C1CC(=O)O[C@H]1CO TS39983 [1,0,0,0,0,0|1,0,1]=3 54 B8R1.1 C=CC1COC(=O)O1 TS32040 [1,0,0,0,0,0|3,0,0]=4 55 B8R1.1 CCC1CCC(=O)C1 TS31941 [1,0,0,0,0,0|2,0,1]=4 56 B8R1.1 CCC1CCC(=O)O1 TS04438 [1,0,0,0,0,0|2,0,1]=4 57 B8R1.7 C1C(=NC=N1)C(=O)O TS04278 [1,0,0,0,0,0|1,0,2]=4 58 B8R1.7 C1C(NCS1)C(=O)O TS05827 [1,0,0,0,0,0|1,0,1]=3 59 B8R1.7 C1C=CC(N1)C(=O)O TS39629 [1,0,0,0,0,0|2,0,0]=3 60 B8R1.7 C1C=CC(O1)C(=O)O TS32038 [1,0,0,0,0,0|2,0,0]=3 61 B8R1.7 C1C=CCC1C(=O)O TS16735 [1,0,0,0,0,0|1,0,1]=3 62 B8R1.7 C1C=C[C@H](N1)C(=O)N TS40706 [1,0,0,0,0,0|3,0,0]=4 63 B8R1.7 C1CC(NC1)C(=O)N TS39860 [1,0,0,0,0,0|1,0,1]=3 64 B8R1.7 C1CC(NC1)C(=O)O TS04527 [1,0,0,0,0,0|0,0,1]=2 65 B8R1.7 C1CC(OC1)C(=O)O TS65650 [1,0,0,0,0,0|1,0,1]=3 66 B8R1.7 C1CC=C(C1)C(=O)O TS60207 [1,0,0,0,0,0|1,0,2]=4 67 B8R1.7 C1CCC(C1)C(=O)Cl TS36732 [1,0,0,0,0,0|2,0,1]=4 68 B8R1.7 C1CCC(C1)C(=O)N TS04395 [1,0,0,0,0,0|2,0,1]=4 69 B8R1.7 C1CCC(C1)C(=O)O TS55824 [1,0,0,0,0,0|1,0,1]=3 70 B8R1.7 C1CNCC1C(=O)N TS32074 [1,0,0,0,0,0|3,0,0]=4 71 B8R1.7 C1CNCC1C(=O)N TS85947 [1,0,0,0,0,0|3,0,0]=4 72 B8R1.7 C1CNCC1C(=O)O TS22734 [1,0,0,0,0,0|2,0,0]=3 73 B8R1.7 C1CNC[C@@H]1C(=O)N TS86748 [1,0,0,0,0,0|3,0,0]=4 74 B8R1.7 C1CNC[C@@H]1C(=O)O TS04526 [1,0,0,0,0,0|2,0,0]=3 75 B8R1.7 C1CNC[C@H]1C(=O)N TS87104 [1,0,0,0,0,0|3,0,0]=4 76 B8R1.7 C1CNC[C@H]1C(=O)N TS90204 [1,0,0,0,0,0|3,0,0]=4 77 B8R1.7 C1CNC[C@H]1C(=O)O TS85658 [1,0,0,0,0,0|2,0,0]=3 78 B8R1.7 C1COC=C1C(=O)O TS32035 [1,0,0,0,0,0|2,0,1]=4 79 B8R1.7 C1COCC1C(=O)N TS88172 [1,0,0,0,0,0|3,0,0]=4 80 B8R1.7 C1COCC1C(=O)O TS59430 [1,0,0,0,0,0|2,0,0]=3 81 B8R1.7 C1COC[C@@H]1C(=O)O TS08087 [1,0,0,0,0,0|2,0,0]=3 82 B8R1.7 C1COC[C@H]1C(=O)O TS32191 [1,0,0,0,0,0|2,0,0]=3 83 B8R1.7 C1CSC(N1)C(=O)O TS05828 [1,0,0,0,0,0|1,0,1]=3 84 B8R1.7 C1C[C@@H](NC1)C(=O)N TS09976 [1,0,0,0,0,0|1,0,1]=3 85 B8R1.7 C1C[C@@H](NC1)C(=O)N TS39557 [1,0,0,0,0,0|1,0,1]=3 86 B8R1.7 C1C[C@@H](NC1)C(=O)O TS39558 [1,0,0,0,0,0|0,0,1]=2 87 B8R1.7 C1C[C@@H](NC1)C(=O)O TS93713 [1,0,0,0,0,0|0,0,1]=2 88 B8R1.7 C1C[C@@H](OC1)C(=O)O TS46582 [1,0,0,0,0,0|1,0,1]=3 89 B8R1.7 C1C[C@H](NC1)C(=O)N TS01534 [1,0,0,0,0,0|1,0,1]=3 90 B8R1.7 C1C[C@H](NC1)C(=O)N TS64920 [1,0,0,0,0,0|1,0,1]=3 91 B8R1.7 C1C[C@H](NC1)C(=O)O TS07866 [1,0,0,0,0,0|0,0,1]=2 92 B8R1.7 C1C[C@H](OC1)C(=O)O TS08647 [1,0,0,0,0,0|1,0,1]=3 93 B8R1.7 C1[C@@H](NCS1)C(=O)O TS05829 [1,0,0,0,0,0|1,0,1]=3 94 B8R1.7 CC(=O)C1CCCC1 TS46943 [1,0,0,0,0,0|2,0,1]=4 95 B8R1.7 CC(=O)C1CCCC1 TS52586 [1,0,0,0,0,0|2,0,1]=4 96 B8R1.7 c1cc([nH]c1)C(=O)O TS01673 [1,0,0,0,0,0|0,0,3]=4 97 B8R1.7 c1cnc([nH]1)C(=O)O TS46948 [1,0,0,0,0,0|1,0,2]=4 98 B10R1.14 COC(=O)C1CC(=O)NC1 TS88885 [0,1,0,0,0,0|2,0,0]=3 99 B10R1.14 COC(=O)C1CCC(=O)C1 TS88105 [0,1,0,0,0,0|1,0,0]=2 100 B10R1.14 COC(=O)C1CCC(=O)N1 TS09182 [0,1,0,0,0,0|0,0,0]=1 101 B10R1.14 COC(=O)[C@@H]1CCC(=O)C1 TS89880 [0,1,0,0,0,0|1,0,0]=2 102 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 TS01537 [0,1,0,0,0,0|0,0,0]=1 103 B10R1.14 COC(=O)[C@@H]1CC[C@@H](C1)N TS86868 [0,1,0,0,0,0|2,0,1]=4 104 B10R1.14 COC(=O)[C@@H]1CC[C@H](C1)N TS92331 [0,1,0,0,0,0|2,0,1]=4 105 B10R1.14 COC(=O)[C@H]1CCC(=O)C1 TS90992 [0,1,0,0,0,0|1,0,0]=2 106 B10R1.14 COC(=O)[C@H]1CCC(=O)N1 TS06831 [0,1,0,0,0,0|0,0,0]=1 107 B10R1.14 COC(=O)[C@H]1CC[C@@H](C1)N TS92782 [0,1,0,0,0,0|2,0,1]=4 108 B10R1.14 COC(=O)[C@H]1CC[C@H](C1)N TS92045 [0,1,0,0,0,0|2,0,1]=4 109 B10R1.31 c1cc([nH]c1C=O)C(=O)O TS06350 [0,1,0,0,0,0|0,0,3]=4 110 B10R1.58 CN1CC(CC1=O)C(=O)N TS06673 [0,1,0,0,0,0|3,0,0]=4 111 B10R1.58 CN1CC(CC1=O)C(=O)O TS06828 [0,1,0,0,0,0|2,0,0]=3 112 B10R1.359 C1CC(CC1C(=O)O)(F)F TS91321 [0,1,0,0,0,0|2,0,1]=4 113 B10R1.359 C1CC(C[C@@H]1C(=O)O)(F)F TS92449 [0,1,0,0,0,0|2,0,1]=4 114 B10R1.359 C1CC(C[C@H]1C(=O)O)(F)F TS91443 [0,1,0,0,0,0|2,0,1]=4 115 B10R1.359 C1CS(=O)(=O)NC1C(=O)O TS42881 [0,1,0,0,0,0|1,0,0]=2 116 B10R1.359 CC1(NC(CS1)C(=O)O)C TS11434 [0,1,0,0,0,0|2,0,1]=4 117 B8R0.8 C(CC(C(=O)O)N)CN TS12622 [0,0,1,0,0,0|1,0,1]=3 118 B8R0.8 C(CC(C(=O)O)N)CN TS21454 [0,0,1,0,0,0|1,0,1]=3 119 B8R0.8 C(CC(C(=O)O)N)CN TS38757 [0,0,1,0,0,0|1,0,1]=3 120 B8R0.8 C(CON)C(C(=O)O)N TS39138 [0,0,1,0,0,0|2,0,0]=3 121 B8R0.8 C(CON)[C@@H](C(=O)O)N TS36804 [0,0,1,0,0,0|2,0,0]=3 122 B8R0.8 C(CON)[C@H](C(=O)O)N TS36805 [0,0,1,0,0,0|2,0,0]=3 123 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS07674 [0,0,1,0,0,0|1,0,1]=3 124 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS36671 [0,0,1,0,0,0|1,0,1]=3 125 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS51453 [0,0,1,0,0,0|1,0,1]=3 126 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS74512 [0,0,1,0,0,0|1,0,1]=3 127 B8R0.8 C(C[C@H](C(=O)O)N)CN TS12623 [0,0,1,0,0,0|1,0,1]=3 128 B8R0.8 CCCCC(C(=O)N)N TS43162 [0,0,1,0,0,0|2,0,1]=4 129 B8R0.8 CCCCC(C(=O)O)Br TS51947 [0,0,1,0,0,0|2,0,1]=4 130 B8R0.8 CCCCC(C(=O)O)N TS05663 [0,0,1,0,0,0|1,0,1]=3 131 B8R0.8 CCCCC(C(=O)O)O TS05717 [0,0,1,0,0,0|2,0,1]=4 132 B8R0.8 CCCCC(C)C(=O)O TS05567 [0,0,1,0,0,0|2,0,1]=4 133 B8R0.8 CCCC[C@@H](C(=O)N)N TS43160 [0,0,1,0,0,0|2,0,1]=4 134 B8R0.8 CCCC[C@@H](C(=O)O)N TS36593 [0,0,1,0,0,0|1,0,1]=3 135 B8R0.8 CCCC[C@H](C(=O)O)N TS05658 [0,0,1,0,0,0|1,0,1]=3 136 B8R0.8 CCSC[C@@H](C(=O)O)N TS07588 [0,0,1,0,0,0|2,0,1]=4 137 B8R0.8 CSCCC(C(=O)O)N TS37819 [0,0,1,0,0,0|2,0,0]=3 138 B8R0.8 CSCCC(C(=O)O)N TS61974 [0,0,1,0,0,0|2,0,0]=3 139 B8R0.8 CSCCC(C(=O)O)O TS65052 [0,0,1,0,0,0|3,0,0]=4 140 B8R0.8 CSCC[C@@H](C(=O)N)N TS07498 [0,0,1,0,0,0|3,0,0]=4 141 B8R0.8 CSCC[C@@H](C(=O)N)N TS15401 [0,0,1,0,0,0|3,0,0]=4 142 B8R0.8 CSCC[C@@H](C(=O)O)N TS07583 [0,0,1,0,0,0|2,0,0]=3 143 B8R0.8 CSCC[C@@H](C(=O)O)N TS09902 [0,0,1,0,0,0|2,0,0]=3 144 B8R0.8 CSCC[C@@H](C(=O)O)N TS35372 [0,0,1,0,0,0|2,0,0]=3 145 B8R0.8 CSCC[C@@H](C(=O)O)N TS93972 [0,0,1,0,0,0|2,0,0]=3 146 B8R0.8 CSCC[C@H](C(=O)[O-])N TS12996 [0,0,1,0,0,0|2,0,1]=4 147 B8R0.8 C[Se]CCC(C(=O)O)N TS53596 [0,0,1,0,0,0|2,0,0]=3 148 B8R0.8 C[Se]CCC(C(=O)O)N TS93321 [0,0,1,0,0,0|2,0,0]=3 149 B8R0.8 C[Se]CC[C@@H](C(=O)O)N TS64910 [0,0,1,0,0,0|2,0,0]=3 150 B8R0.9 C(C(=O)NCC(=O)O)N TS36650 [0,0,1,0,0,0|1,0,0]=2 151 B8R0.9 C(C(=O)NCC(=O)O)N TS44935 [0,0,1,0,0,0|1,0,0]=2 152 B8R0.9 C(C(=O)O)NC(=O)CCl TS41061 [0,0,1,0,0,0|1,0,0]=2 153 B8R0.9 C(CC(=O)O)C(=O)CN TS43267 [0,0,1,0,0,0|2,0,0]=3 154 B8R0.9 C(CC(=O)O)C(=O)CN TS71377 [0,0,1,0,0,0|2,0,0]=3 155 B8R0.9 CC(=O)CCC(=O)OC TS05537 [0,0,1,0,0,0|3,0,0]=4 156 B8R0.9 CCC(C)CCC(=O)O TS36505 [0,0,1,0,0,0|2,0,1]=4 157 B8R0.9 CNC(=O)C=CC(=O)O TS05434 [0,0,1,0,0,0|2,0,1]=4 158 B8R0.9 CNC(=O)CCC(=O)O TS05642 [0,0,1,0,0,0|2,0,0]=3 159 B8R0.9 COC(=O)CCC(=O)Cl TS09960 [0,0,1,0,0,0|3,0,0]=4 160 B8R0.9 COC(=O)CCC(=O)[O-] TS36636 [0,0,1,0,0,0|2,0,1]=4 161 B8R0.9 COC(=O)NNC(=O)[O-] TS40595 [0,0,1,0,0,0|2,0,1]=4 162 B8R0.15 CCC(C(=O)O)NC=O TS05645 [0,0,1,0,0,0|0,0,0]=1 163 B8R0.23 C(=O)(C(=O)O)NC(=O)N TS05697 [0,0,1,0,0,0|2,0,1]=4 164 B8R0.23 C(C(=O)[O-])(NC(=O)N)O TS41574 [0,0,1,0,0,0|2,0,1]=4 165 B8R0.23 C(C(C(=O)O)Br)C(=O)O TS53789 [0,0,1,0,0,0|3,0,0]=4 166 B8R0.23 C(C(C(=O)O)Cl)C(=O)O TS10241 [0,0,1,0,0,0|3,0,0]=4 167 B8R0.23 C(C(C(=O)O)N)C(=O)N TS36641 [0,0,1,0,0,0|3,0,0]=4 168 B8R0.23 C(C(C(=O)O)N)C(=O)N TS40817 [0,0,1,0,0,0|3,0,0]=4 169 B8R0.23 C(C(C(=O)O)O)C(=O)O TS05865 [0,0,1,0,0,0|3,0,0]=4 170 B8R0.23 C(C(C(=O)O)O)C(=O)O TS23073 [0,0,1,0,0,0|3,0,0]=4 171 B8R0.23 C(C(C(=O)O)S)C(=O)O TS09847 [0,0,1,0,0,0|3,0,0]=4 172 B8R0.23 C([C@@H](C(=O)O)Br)C(=O)O TS53790 [0,0,1,0,0,0|3,0,0]=4 173 B8R0.23 C([C@@H](C(=O)O)Cl)C(=O)O TS10240 [0,0,1,0,0,0|3,0,0]=4 174 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O TS05808 [0,0,1,0,0,0|3,0,0]=4 175 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O TS77146 [0,0,1,0,0,0|3,0,0]=4 176 B8R0.23 C([C@@H](C(=O)O)O)C(=O)O TS05866 [0,0,1,0,0,0|3,0,0]=4 177 B8R0.23 C([C@H](C(=O)O)Cl)C(=O)O TS10242 [0,0,1,0,0,0|3,0,0]=4 178 B8R0.23 C([C@H](C(=O)O)N)C(=O)O TS93443 [0,0,1,0,0,0|3,0,0]=4 179 B8R0.23 C([C@H](C(=O)O)O)C(=O)O TS01888 [0,0,1,0,0,0|3,0,0]=4 180 B8R0.23 CC(=CC(=O)O)C(=O)O TS36451 [0,0,1,0,0,0|2,0,1]=4 181 B8R0.23 CC(=CC(=O)O)C(=O)O TS36455 [0,0,1,0,0,0|2,0,1]=4 182 B8R0.23 CC(=O)NC(=C)C(=O)O TS05433 [0,0,1,0,0,0|0,0,2]=3 183 B8R0.23 CC(C(=O)C)NC(=O)C TS36395 [0,0,1,0,0,0|1,0,0]=2 184 B8R0.23 CC(C(=O)C)OC(=O)C TS05530 [0,0,1,0,0,0|2,0,0]=3 185 B8R0.23 CC(C(=O)O)NC(=O)N TS36648 [0,0,1,0,0,0|1,0,0]=2 186 B8R0.23 CC(C)CC(C)C(=O)O TS36502 [0,0,1,0,0,0|2,0,1]=4 187 B8R0.23 CC(CC(=O)C)C(=O)O TS05533 [0,0,1,0,0,0|1,0,0]=2 188 B8R0.23 CC(CC(=O)O)C(=O)C TS05531 [0,0,1,0,0,0|3,0,0]=4 189 B8R0.23 CC(CC(=O)O)C(=O)O TS00108 [0,0,1,0,0,0|2,0,0]=3 190 B8R0.23 CS(=O)C[C@@H](C(=O)O)N TS10058 [0,0,1,0,0,0|3,0,0]=4 191 B8R0.23 C[C@@H](C(=O)Cl)OC(=O)C TS09958 [0,0,1,0,0,0|2,0,0]=3 192 B8R0.23 C[C@@H](C(=O)N)NC(=O)C TS36479 [0,0,1,0,0,0|1,0,0]=2 193 B8R0.23 C[C@@H](C(=O)O)OC(=O)C TS05702 [0,0,1,0,0,0|1,0,0]=2 194 B8R0.23 C[C@@H](CC(=O)O)C(=O)O TS05707 [0,0,1,0,0,0|2,0,0]=3 195 B8R0.23 C[C@H](CC(=O)O)C(=O)O TS05708 [0,0,1,0,0,0|2,0,0]=3 196 B8R0.28 C(C(=O)Cl)OCC(=O)Cl TS12948 [0,0,1,0,0,0|3,0,0]=4 197 B8R0.28 C(C(=O)N)SCC(=O)N TS07453 [0,0,1,0,0,0|2,0,0]=3 198 B8R0.28 C(C(=O)O)NCC(=O)O TS05807 [0,0,1,0,0,0|2,0,0]=3 199 B8R0.28 C(C(=O)O)OCC(=O)O TS22953 [0,0,1,0,0,0|2,0,0]=3 200 B8R0.28 C(C(=O)[O-])NCC(=O)[O-] TS46216 [0,0,1,0,0,0|2,0,1]=4 201 B8R0.28 C(C(=O)[O-])NCC(=O)[O-] TS51962 [0,0,1,0,0,0|2,0,1]=4 202 B8R0.28 C(C=CC(=O)O)C(=O)O TS36453 [0,0,1,0,0,0|1,0,2]=4 203 B8R0.28 C(CC(=O)Cl)CC(=O)Cl TS12636 [0,0,1,0,0,0|2,0,0]=3 204 B8R0.28 C(CC(=O)N)CC(=O)O TS05646 [0,0,1,0,0,0|0,0,0]=1 205 B8R0.28 C(CC(=O)O)CC(=O)O TS05706 [0,0,1,0,0,0|1,0,0]=2 206 B8R0.28 C(CC(=O)[O-])CC(=O)[O-] TS13768 [0,0,1,0,0,0|1,0,1]=3 207 B8R0.28 C(CC(=S)O)CC(=S)O TS53688 [0,0,1,0,0,0|1,1,1]=4 208 B8R0.28 C(CNC(=N)N)C(=O)O TS08983 [0,0,1,0,0,0|2,0,0]=3 209 B8R0.28 C(CNC(=N)S)C(=O)O TS07452 [0,0,1,0,0,0|1,1,1]=4 210 B8R0.28 C(CNC(=O)N)C(=O)O TS36649 [0,0,1,0,0,0|1,0,0]=2 211 B8R0.28 C(CSC(=N)N)C(=O)O TS48678 [0,0,1,0,0,0|2,0,0]=3 212 B8R0.28 CC(=O)CC=CC(=O)O TS36269 [0,0,1,0,0,0|1,0,2]=4 213 B8R0.28 CC(=O)CCCC(=O)O TS36468 [0,0,1,0,0,0|1,0,0]=2 214 B8R0.28 CC(=O)NCCC(=O)O TS05634 [0,0,1,0,0,0|2,0,0]=3 215 B8R0.28 CC(C)CCCC(=O)O TS36507 [0,0,1,0,0,0|2,0,1]=4 216 B8R0.28 CN(C)CCCC(=O)O TS12444 [0,0,1,0,0,0|3,0,0]=4 217 B10R2.178 C1CC2C(=O)CCC1N2 TS92148 [0,0,0,1,0,0|2,0,1]=4 218 B10R2.357 C1C2C1CC(C2)C(=O)O TS89364 [0,0,0,1,0,0|2,0,1]=4 219 B10R2.357 C1[C@@H]2[C@H]1N[C@@H](C2)C(=O)N TS94036 [0,0,0,1,0,0|2,0,1]=4 220 B10R2.357 C1[C@@H]2[C@H]1N[C@@H](C2)C(=O)O TS85651 [0,0,0,1,0,0|1,0,1]=3 221 B8R1.23 C1C(CC1=O)C(=O)O TS31990 [0,0,0,0,1,0|1,0,0]=2 222 B8R1.23 C1C(CC1=O)C(=O)O TS70699 [0,0,0,0,1,0|1,0,0]=2 223 B8R1.23 C1C(CC1Cl)C(=O)O TS05939 [0,0,0,0,1,0|2,0,1]=4 224 B8R1.23 C1C(CC1F)C(=O)O TS88107 [0,0,0,0,1,0|2,0,1]=4 225 B8R1.23 C1C(CC1O)C(=O)O TS89594 [0,0,0,0,1,0|1,0,2]=4 226 B8R1.23 C1C(NC1=O)C(=O)O TS04513 [0,0,0,0,1,0|0,0,0]=1 227 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N TS01385 [0,0,0,0,1,0|2,0,1]=4 228 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N TS89298 [0,0,0,0,1,0|2,0,1]=4 229 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)O TS91710 [0,0,0,0,1,0|1,0,2]=4 230 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N TS59457 [0,0,0,0,1,0|2,0,1]=4 231 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N TS90983 [0,0,0,0,1,0|2,0,1]=4 232 B8R1.23 C1[C@@H](NC1=O)C(=O)O TS89740 [0,0,0,0,1,0|0,0,0]=1 233 B8R1.23 C1[C@H](NC1=O)C(=O)O TS32146 [0,0,0,0,1,0|0,0,0]=1 234 B8R1.23 C=C1CC(C1)C(=O)O TS60352 [0,0,0,0,1,0|2,0,0]=3 235 B8R1.23 C=C1CC(C1)C(=O)O TS89475 [0,0,0,0,1,0|2,0,0]=3 236 B8R1.23 CC(C)C1CC(=O)N1 TS32020 [0,0,0,0,1,0|2,0,1]=4 237 B8R1.23 CC1CC(C1)C(=O)O TS88279 [0,0,0,0,1,0|2,0,1]=4 238 B8R1.23 CN1CC(C1)C(=O)O TS89334 [0,0,0,0,1,0|3,0,0]=4 239 B8R1.23 C[C@H]1C[C@@H](C1)C(=O)O TS89006 [0,0,0,0,1,0|2,0,1]=4 240 B8R1.23 C[C@H]1C[C@H](C1)C(=O)O TS89005 [0,0,0,0,1,0|2,0,1]=4 241 B10R1.13 C1CC(=O)CCC1C(=O)O TS37561 [0,0,0,0,0,1|1,0,0]=2 242 B10R1.13 C1CC(=O)NCC1C(=O)O TS90741 [0,0,0,0,0,1|0,0,0]=1 243 B10R1.13 C1CC(CCC1C(=O)O)N TS02990 [0,0,0,0,0,1|2,0,1]=4 244 B10R1.13 C1CC(CCC1C(=O)O)O TS06943 [0,0,0,0,0,1|1,0,2]=4 245 B10R1.13 C1C[C@H](NC[C@@H]1O)C(=O)O TS14843 [0,0,0,0,0,1|0,0,2]=3 246 B10R1.13 C1C[C@H](NC[C@H]1O)C(=O)O TS87571 [0,0,0,0,0,1|0,0,2]=3 247 B10R1.13 C1[C@@H](CC[C@@H](C1)N)C(=O)O TS39836 [0,0,0,0,0,1|2,0,1]=4 248 B10R1.13 C1[C@@H](CC[C@H](C1)N)C(=O)O TS88414 [0,0,0,0,0,1|2,0,1]=4 249 B10R1.13 C1[C@@H](CC[C@H](C1)O)C(=O)O TS40167 [0,0,0,0,0,1|1,0,2]=4 250 B10R1.13 CC(=O)N1CCC(=O)CC1 TS46836 [0,0,0,0,0,1|3,0,0]=4 251 B10R1.13 CN1CCC(CC1)C(=O)O TS00054 [0,0,0,0,0,1|3,0,0]=4 252 B10R1.13 CN1CCC(CC1)C(=O)O TS47001 [0,0,0,0,0,1|3,0,0]=4 253 B10R1.13 CN1CCC(CC1)C(=O)O TS88476 [0,0,0,0,0,1|3,0,0]=4 254 B10R1.13 c1cc(=O)[nH]nc1C(=O)O TS16305 [0,0,0,0,0,1|0,0,3]=4 255 B10R1.54 C1CN(CC1=O)CC(=O)O TS40068 [0,0,0,0,0,1|2,0,0]=3 256 B10R1.54 CC(=O)O[C@@H]1CC(=O)OC1 TS06925 [0,0,0,0,0,1|3,0,0]=4 257 B10R1.54 CC(=O)O[C@H]1CC(=O)OC1 TS40144 [0,0,0,0,0,1|3,0,0]=4 258 B10R1.54 CC(=O)S[C@@H]1CC(=O)NC1 TS42070 [0,0,0,0,0,1|3,0,0]=4 259 B10R1.113 C1CC(CC(C1)N)C(=O)O TS65881 [0,0,0,0,0,1|2,0,1]=4 260 B10R1.113 C1CC(NC(=O)C1)C(=O)O TS55634 [0,0,0,0,0,1|0,0,0]=1 261 B10R1.113 C1CNC(=O)CC1C(=O)O TS85991 [0,0,0,0,0,1|1,0,0]=2 262 B10R1.113 C1CN[C@@H](CC1=O)C(=O)O TS06832 [0,0,0,0,0,1|1,0,0]=2 263 B10R1.113 C1C[C@@H](NC(=O)C1)C(=O)O TS40066 [0,0,0,0,0,1|0,0,0]=1 264 B10R1.113 C1C[C@H](NC(=O)C1)C(=O)O TS06827 [0,0,0,0,0,1|0,0,0]=1 265 B10R1.113 CC1=N[C@@H](CCN1)C(=O)O TS06680 [0,0,0,0,0,1|1,0,1]=3 266 B10R1.113 CC1CCCC(N1)C(=O)O TS39361 [0,0,0,0,0,1|1,0,1]=3 267 B10R1.113 CC1OCC[C@H](O1)C(=O)O TS40371 [0,0,0,0,0,1|2,0,1]=4 268 B10R1.113 CN1CCCC(C1)C(=O)O TS14485 [0,0,0,0,0,1|3,0,0]=4 269 B10R1.113 CN1CCCC(C1)C(=O)O TS59572 [0,0,0,0,0,1|3,0,0]=4 270 B10R1.113 CN1CCNC(C1)C(=O)O TS03179 [0,0,0,0,0,1|3,0,0]=4 271 B10R1.113 CN1CCNC(C1)C(=O)O TS49218 [0,0,0,0,0,1|3,0,0]=4 272 B10R1.113 CN1CCOC(C1)C(=O)O TS14844 [0,0,0,0,0,1|3,0,0]=4 273 B10R1.113 C[C@@H]1CCN[C@H](C1)C(=O)O TS94421 [0,0,0,0,0,1|2,0,1]=4 274 B10R1.113 c1cnc(=O)[nH]c1C(=O)O TS06412 [0,0,0,0,0,1|0,0,3]=4 275 B7R0.3 CCC(=O)NCCO TS32284 [1,0,1,0,0,0|0,0,1]=3 276 B7R0.3 CCC(=O)OCC=C TS04450 [1,0,1,0,0,0|2,0,0]=4 277 B7R0.3 COC(=O)CCC=O TS02246 [1,0,1,0,0,0|2,0,0]=4 278 B7R0.4 C(CC(=O)O)CON TS18930 [1,0,1,0,0,0|1,0,0]=3 279 B7R0.4 C(CCBr)CC(=O)O TS14721 [1,0,1,0,0,0|1,0,1]=4 280 B7R0.4 C(CCCl)CC(=O)O TS06138 [1,0,1,0,0,0|1,0,1]=4 281 B7R0.4 C(CCN)CC(=O)O TS04661 [1,0,1,0,0,0|0,0,1]=3 282 B7R0.4 C(CCN)CC(=O)O TS41314 [1,0,1,0,0,0|0,0,1]=3 283 B7R0.4 C(CNCC(=O)O)N TS32336 [1,0,1,0,0,0|1,0,1]=4 284 B7R0.4 C(COCC(=O)N)O TS32389 [1,0,1,0,0,0|1,0,1]=4 285 B7R0.4 C=CCCCC(=O)O TS04449 [1,0,1,0,0,0|1,0,0]=3 286 B7R0.4 C=CCNCC(=O)O TS41063 [1,0,1,0,0,0|2,0,0]=4 287 B7R0.4 CCC=CCC(=O)O TS04425 [1,0,1,0,0,0|1,0,0]=3 288 B7R0.4 CCCCCC(=O)N TS32152 [1,0,1,0,0,0|1,0,1]=4 289 B7R0.4 CCCCCC(=O)O TS32204 [1,0,1,0,0,0|1,0,1]=4 290 B7R0.4 CCCNCC(=O)O TS04670 [1,0,1,0,0,0|0,0,1]=3 291 B7R0.4 CCCOCC(=O)O TS32314 [1,0,1,0,0,0|1,0,1]=4 292 B7R0.4 CCCSCC(=O)O TS05921 [1,0,1,0,0,0|1,0,1]=4 293 B7R0.4 CCOCCC(=O)O TS32325 [1,0,1,0,0,0|2,0,0]=4 294 B7R0.4 CNCCCC(=O)O TS41308 [1,0,1,0,0,0|2,0,0]=4 295 B7R0.5 C#CCC(C(=O)O)N TS04373 [1,0,1,0,0,0|0,0,2]=4 296 B7R0.5 C#CC[C@H](C(=O)O)N TS04370 [1,0,1,0,0,0|0,0,2]=4 297 B7R0.5 C(C#N)[C@@H](C(=O)O)N TS32049 [1,0,1,0,0,0|1,0,1]=4 298 B7R0.5 C(C=O)C(C(=O)O)N TS32274 [1,0,1,0,0,0|0,0,0]=2 299 B7R0.5 C(CBr)C(C(=O)O)Br TS27394 [1,0,1,0,0,0|2,0,0]=4 300 B7R0.5 C(CBr)[C@@H](C(=O)O)N TS68673 [1,0,1,0,0,0|1,0,0]=3 301 B7R0.5 C(CN)C(C(=O)O)N TS32337 [1,0,1,0,0,0|1,0,0]=3 302 B7R0.5 C(CN)C(C(=O)O)N TS51238 [1,0,1,0,0,0|1,0,0]=3 303 B7R0.5 C(CN)C(C(=O)O)O TS02964 [1,0,1,0,0,0|2,0,0]=4 304 B7R0.5 C(CN)[C@@H](C(=O)O)N TS01514 [1,0,1,0,0,0|1,0,0]=3 305 B7R0.5 C(CN)[C@@H](C(=O)O)N TS54154 [1,0,1,0,0,0|1,0,0]=3 306 B7R0.5 C(CN)[C@@H](C(=O)O)O TS46625 [1,0,1,0,0,0|2,0,0]=4 307 B7R0.5 C(CN)[C@H](C(=O)O)F TS04856 [1,0,1,0,0,0|2,0,0]=4 308 B7R0.5 C(CN)[C@H](C(=O)O)N TS04719 [1,0,1,0,0,0|1,0,0]=3 309 B7R0.5 C(CN)[C@H](C(=O)O)N TS51237 [1,0,1,0,0,0|1,0,0]=3 310 B7R0.5 C(CO)C(C(=O)O)N TS32380 [1,0,1,0,0,0|0,0,1]=3 311 B7R0.5 C(CO)[C@@H](C(=O)O)N TS01524 [1,0,1,0,0,0|0,0,1]=3 312 B7R0.5 C(CO)[C@@H](C(=O)O)N TS59867 [1,0,1,0,0,0|0,0,1]=3 313 B7R0.5 C(CO)[C@@H](C(=O)O)O TS32406 [1,0,1,0,0,0|1,0,1]=4 314 B7R0.5 C(CO)[C@H](C(=O)O)N TS01423 [1,0,1,0,0,0|0,0,1]=3 315 B7R0.5 C(CS)C(C(=O)O)N TS05996 [1,0,1,0,0,0|0,1,0]=3 316 B7R0.5 C(CS)[C@@H](C(=O)O)N TS05998 [1,0,1,0,0,0|0,1,0]=3 317 B7R0.5 C(CS)[C@H](C(=O)O)N TS05994 [1,0,1,0,0,0|0,1,0]=3 318 B7R0.5 C=CCC(C(=O)O)N TS22958 [1,0,1,0,0,0|0,0,1]=3 319 B7R0.5 C=CC[C@@H](C(=O)O)N TS59542 [1,0,1,0,0,0|0,0,1]=3 320 B7R0.5 C=CC[C@H](C(=O)O)N TS01416 [1,0,1,0,0,0|0,0,1]=3 321 B7R0.5 C=CC[C@H](C(=O)O)N TS41064 [1,0,1,0,0,0|0,0,1]=3 322 B7R0.5 CC(C(=O)O)NC=O TS32276 [1,0,1,0,0,0|0,0,0]=2 323 B7R0.5 CC(CC=C)C(=O)O TS04437 [1,0,1,0,0,0|1,0,1]=4 324 B7R0.5 CCCC(C(=O)O)Br TS14719 [1,0,1,0,0,0|1,0,1]=4 325 B7R0.5 CCCC(C(=O)O)N TS04663 [1,0,1,0,0,0|0,0,1]=3 326 B7R0.5 CCC[C@@H](C(=O)N)N TS41224 [1,0,1,0,0,0|1,0,1]=4 327 B7R0.5 CCC[C@@H](C(=O)O)N TS93993 [1,0,1,0,0,0|0,0,1]=3 328 B7R0.5 CCC[C@H](C(=O)O)N TS04664 [1,0,1,0,0,0|0,0,1]=3 329 B7R0.5 CNC[C@@H](C(=O)O)N TS32335 [1,0,1,0,0,0|1,0,1]=4 330 B7R0.5 CNC[C@H](C(=O)O)N TS32332 [1,0,1,0,0,0|1,0,1]=4 331 B7R0.5 COCC(C(=O)O)N TS32379 [1,0,1,0,0,0|1,0,1]=4 332 B7R0.5 COC[C@@H](C(=O)O)N TS32377 [1,0,1,0,0,0|1,0,1]=4 333 B7R0.5 COC[C@@H](C(=O)O)N TS41554 [1,0,1,0,0,0|1,0,1]=4 334 B7R0.5 COC[C@H](C(=O)O)N TS59337 [1,0,1,0,0,0|1,0,1]=4 335 B7R0.5 CSC[C@@H](C(=O)O)N TS01687 [1,0,1,0,0,0|1,0,1]=4 336 B7R0.5 C[C@@H](C(=O)O)NC=O TS32273 [1,0,1,0,0,0|0,0,0]=2 337 B7R0.5 [2H]CN[C@@H](C)C(=O)O TS31638 [1,0,1,0,0,0|1,0,1]=4 338 B7R0.6 C(C(=O)O)NC(=N)N TS32278 [1,0,1,0,0,0|2,0,0]=4 339 B7R0.6 C(C(=O)O)NC(=O)N TS04703 [1,0,1,0,0,0|1,0,0]=3 340 B7R0.6 C(C(=O)[O-])NC(=O)O TS11651 [1,0,1,0,0,0|1,0,1]=4 341 B7R0.6 C(CC(=O)O)C(=O)N TS32275 [1,0,1,0,0,0|2,0,0]=4 342 B7R0.6 C(CC(=O)O)C(=O)O TS04698 [1,0,1,0,0,0|2,0,0]=4 343 B7R0.6 C(CC(=O)O)C(=O)O TS79519 [1,0,1,0,0,0|2,0,0]=4 344 B7R0.6 CC(=CCC(=O)O)C TS04452 [1,0,1,0,0,0|2,0,0]=4 345 B7R0.6 CC(=O)C=CC(=O)O TS32041 [1,0,1,0,0,0|1,0,1]=4 346 B7R0.6 CC(=O)CCC(=O)C TS00680 [1,0,1,0,0,0|2,0,0]=4 347 B7R0.6 CC(=O)CCC(=O)O TS64917 [1,0,1,0,0,0|1,0,0]=3 348 B7R0.6 CC(=O)CNC(=O)C TS01998 [1,0,1,0,0,0|1,0,0]=3 349 B7R0.6 CC(=O)COC(=O)C TS32186 [1,0,1,0,0,0|2,0,0]=4 350 B7R0.6 CC(=O)NCC(=O)O TS33214 [1,0,1,0,0,0|0,0,0]=2 351 B7R0.6 CC(=O)NNC(=O)C TS32201 [1,0,1,0,0,0|2,0,0]=4 352 B7R0.6 CC(=O)OCC(=O)Cl TS37071 [1,0,1,0,0,0|2,0,0]=4 353 B7R0.6 CC(=O)OCC(=O)O TS04693 [1,0,1,0,0,0|1,0,0]=3 354 B7R0.15 CCC(CC)C(=O)O TS04596 [1,0,1,0,0,0|1,0,1]=4 355 B7R0.15 CC[C@H](CO)C(=O)O TS04708 [1,0,1,0,0,0|0,0,2]=4 356 B7R0.15 CNC(CS)C(=O)O TS45390 [1,0,1,0,0,0|1,0,1]=4 357 B7R0.15 CN[C@@H](CO)C(=O)O TS32387 [1,0,1,0,0,0|1,0,1]=4 358 B7R0.15 CN[C@@H](C[SeH])C(=O)O TS48173 [1,0,1,0,0,0|1,0,1]=4 359 B7R1.1 C1CC(OC1)C=O TS16819 [2,0,0,0,0,0|1,0,1]=4 360 B7R1.1 C1CCC(C1)C=O TS55823 [2,0,0,0,0,0|1,0,1]=4 361 B7R1.1 C1COCC1C=O TS85084 [2,0,0,0,0,0|2,0,0]=4 362 B7R1.1 C1C[C@@H](NC1)CO TS55885 [2,0,0,0,0,0|0,0,2]=4 363 B7R1.1 C1C[C@H](NC1)CO TS46675 [2,0,0,0,0,0|0,0,2]=4 364 B7R1.1 C1C[C@H](NC1)CO TS90617 [2,0,0,0,0,0|0,0,2]=4 365 B7R1.2 C1C(=O)NC(=O)N1 TS39884 [2,0,0,0,0,0|1,0,1]=4 366 B7R1.2 C1C(=O)NC(=O)N1 TS40408 [2,0,0,0,0,0|1,0,1]=4 367 B7R1.2 C1C(=O)NC(=O)O1 TS31533 [2,0,0,0,0,0|1,0,1]=4 368 B7R1.2 C1C(=O)NC(=O)S1 TS00655 [2,0,0,0,0,0|1,0,1]=4 369 B7R1.2 C1C(COC1=O)O TS31581 [2,0,0,0,0,0|2,0,0]=4 370 B7R1.2 C1CC(=O)CC1=O TS46791 [2,0,0,0,0,0|1,0,1]=4 371 B7R1.2 C1CC(=O)NC1=O TS31467 [2,0,0,0,0,0|0,0,1]=3 372 B7R1.2 C1CC(=O)OC1=O TS31489 [2,0,0,0,0,0|1,0,1]=4 373 B7R1.2 C1[C@@H](CNC1=O)O TS00313 [2,0,0,0,0,0|2,0,0]=4 374 B7R1.2 C1[C@@H](COC1=O)O TS33101 [2,0,0,0,0,0|2,0,0]=4 375 B7R1.2 C1[C@H](CNC1=O)O TS01973 [2,0,0,0,0,0|2,0,0]=4 376 B7R1.2 C1[C@H](COC1=O)O TS46585 [2,0,0,0,0,0|2,0,0]=4 377 B7R1.2 C=C1CCC(=O)O1 TS03758 [2,0,0,0,0,0|1,0,1]=4 378 B7R1.2 C[C@@H]1CCC(=O)O1 TS31495 [2,0,0,0,0,0|1,0,1]=4 379 B7R1.2 C[C@@H]1COC(=O)N1 TS31548 [2,0,0,0,0,0|1,0,1]=4 380 B7R1.2 C[C@H]1COC(=O)N1 TS31534 [2,0,0,0,0,0|1,0,1]=4 381 B9R0.6 CCCC(C(C(=O)O)N)F TS07562 [0,1,1,0,0,0|1,0,1]=4 382 B9R0.6 CCC[C@@H]([C@H](C(=O)O)N)O TS07320 [0,1,1,0,0,0|1,0,1]=4 383 B9R0.6 CCC[C@H]([C@@H](C(=O)O)N)O TS07317 [0,1,1,0,0,0|1,0,1]=4 384 B9R0.7 C(CC(=O)N)C(C(=O)O)N TS07181 [0,1,1,0,0,0|0,0,0]=2 385 B9R0.7 C(CC(=O)N)[C@@H](C(=O)N)N TS48145 [0,1,1,0,0,0|1,0,0]=3 386 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)N TS74515 [0,1,1,0,0,0|0,0,0]=2 387 B9R0.7 C(CC(=O)N)[C@H](C(=O)N)N TS48146 [0,1,1,0,0,0|1,0,0]=3 388 B9R0.7 C(CC(=O)N)[C@H](C(=O)O)N TS34574 [0,1,1,0,0,0|0,0,0]=2 389 B9R0.7 C(CC(=O)O)C(=O)C(=O)O TS55733 [0,1,1,0,0,0|1,0,1]=4 390 B9R0.7 C(CC(=O)O)C(=O)C(=O)O TS70456 [0,1,1,0,0,0|1,0,1]=4 391 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS11984 [0,1,1,0,0,0|0,0,0]=2 392 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS15184 [0,1,1,0,0,0|0,0,0]=2 393 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS94015 [0,1,1,0,0,0|0,0,0]=2 394 B9R0.7 C(CC(=O)O)[C@@H](C(=O)N)N TS40387 [0,1,1,0,0,0|1,0,0]=3 395 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N TS15182 [0,1,1,0,0,0|0,0,0]=2 396 B9R0.7 C(CC(=O)O)[C@@H](C(=O)[O-])N TS11825 [0,1,1,0,0,0|0,0,1]=3 397 B9R0.7 C(CC(=O)O)[C@H](C(=O)N)N TS40385 [0,1,1,0,0,0|1,0,0]=3 398 B9R0.7 C(CC(=O)[O-])C(=O)C(=O)O TS15251 [0,1,1,0,0,0|1,0,1]=4 399 B9R0.7 C(CC(=O)[O-])[C@@H](C(=O)[O-])N TS80662 [0,1,1,0,0,0|0,0,1]=3 400 B9R0.7 C(CC(=O)[O-])[C@H](C(=O)[O-])O TS51397 [0,1,1,0,0,0|1,0,1]=4 401 B9R0.7 C(CS(=O)O)[C@@H](C(=O)O)N TS12380 [0,1,1,0,0,0|1,0,0]=3 402 B9R0.7 C(CS(=O)O)[C@H](C(=O)O)N TS12381 [0,1,1,0,0,0|1,0,0]=3 403 B9R0.7 C([C@@H](C(=O)O)N)NC(=N)N TS48362 [0,1,1,0,0,0|2,0,0]=4 404 B9R0.7 C([C@@H](C(=O)O)N)NC(=O)N TS07297 [0,1,1,0,0,0|1,0,0]=3 405 B9R0.7 C([C@@H](C(=O)O)N)SC(=O)N TS42723 [0,1,1,0,0,0|1,0,0]=3 406 B9R0.7 C=C(CCC(=O)O)C(=O)O TS06923 [0,1,1,0,0,0|1,0,1]=4 407 B9R0.7 CC(C(=O)O)NCC(=O)O TS15185 [0,1,1,0,0,0|2,0,0]=4 408 B9R0.7 CC(C)CCC(C(=O)O)N TS07102 [0,1,1,0,0,0|1,0,1]=4 409 B9R0.7 CC(CCC(=O)O)C(=O)O TS07157 [0,1,1,0,0,0|1,0,0]=3 410 B9R0.7 CS(=O)CCC(C(=O)O)N TS42911 [0,1,1,0,0,0|1,0,0]=3 411 B9R0.7 CS(=O)CCC(C(=O)O)N TS93808 [0,1,1,0,0,0|1,0,0]=3 412 B9R0.7 CS(=O)CC[C@@H](C(=O)O)N TS42914 [0,1,1,0,0,0|1,0,0]=3 413 B9R0.7 C[C@H](CCC(=O)O)C(=O)O TS07161 [0,1,1,0,0,0|1,0,0]=3 414 B9R0.7 C[C@H](CC[N+](=O)[O-])C(=O)O TS40496 [0,1,1,0,0,0|2,0,0]=4 415 B9R0.7 C[S+](C)CC[C@@H](C(=O)O)N TS61973 [0,1,1,0,0,0|2,0,0]=4 416 B9R0.8 CCCCC(C(=O)OC)N TS48157 [0,1,1,0,0,0|1,0,1]=4 417 B9R0.8 CCCC[C@@H](C(=O)OC)N TS48152 [0,1,1,0,0,0|1,0,1]=4 418 B9R0.8 COC(=O)C(CCSC)N TS37822 [0,1,1,0,0,0|2,0,0]=4 419 B9R0.8 COC(=O)[C@@H](CCSC)N TS37817 [0,1,1,0,0,0|2,0,0]=4 420 B9R0.8 COC(=O)[C@H](CCCN)N TS49564 [0,1,1,0,0,0|1,0,1]=4 421 B9R0.8 COC(=O)[C@H](CCSC)N TS07678 [0,1,1,0,0,0|2,0,0]=4 422 B9R0.13 C(CC(C(=O)O)NN)CN TS15192 [0,1,1,0,0,0|1,0,1]=4 423 B9R0.13 CCCC[C@@H](C(=O)O)NC TS40325 [0,1,1,0,0,0|1,0,1]=4 424 B9R0.47 C#CCSC[C@@H](C(=O)O)N TS42069 [0,1,1,0,0,0|1,0,1]=4 425 B9R0.47 C(CCN)CC(C(=O)O)N TS39859 [0,1,1,0,0,0|1,0,1]=4 426 B9R0.47 C(CCN)CC(C(=O)O)N TS49566 [0,1,1,0,0,0|1,0,1]=4 427 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS01964 [0,1,1,0,0,0|1,0,1]=4 428 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS07239 [0,1,1,0,0,0|1,0,1]=4 429 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS16616 [0,1,1,0,0,0|1,0,1]=4 430 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS20155 [0,1,1,0,0,0|1,0,1]=4 431 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS34096 [0,1,1,0,0,0|1,0,1]=4 432 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS49563 [0,1,1,0,0,0|1,0,1]=4 433 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS54315 [0,1,1,0,0,0|1,0,1]=4 434 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS74520 [0,1,1,0,0,0|1,0,1]=4 435 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS92968 [0,1,1,0,0,0|1,0,1]=4 436 B9R0.47 C(CCN)C[C@H](C(=O)O)N TS07236 [0,1,1,0,0,0|1,0,1]=4 437 B9R0.47 C(CCO)CC(C(=O)O)N TS07321 [0,1,1,0,0,0|0,0,2]=4 438 B9R0.47 C(CCO)C[C@@H](C(=O)O)N TS40513 [0,1,1,0,0,0|0,0,2]=4 439 B9R0.47 C(COC[C@@H](C(=O)O)N)N TS15392 [0,1,1,0,0,0|1,0,1]=4 440 B9R0.47 C(CSC[C@@H](C(=O)O)N)N TS38025 [0,1,1,0,0,0|1,0,1]=4 441 B9R0.47 C(CSC[C@@H](C(=O)O)N)O TS42913 [0,1,1,0,0,0|0,0,2]=4 442 B9R0.47 C(CSC[C@H](C(=O)O)N)O TS42912 [0,1,1,0,0,0|0,0,2]=4 443 B9R0.47 C=CCCCC(C(=O)O)N TS06870 [0,1,1,0,0,0|1,0,0]=3 444 B9R0.47 C=CCCC[C@@H](C(=O)O)N TS06866 [0,1,1,0,0,0|1,0,0]=3 445 B9R0.47 C=CCSCC(C(=O)O)N TS11429 [0,1,1,0,0,0|1,0,0]=3 446 B9R0.47 CCCCCC(C(=O)O)N TS07110 [0,1,1,0,0,0|1,0,1]=4 447 B9R0.47 CCSCCC(C(=O)O)N TS39380 [0,1,1,0,0,0|1,0,1]=4 448 B9R0.47 CCSCC[C@@H](C(=O)O)N TS42612 [0,1,1,0,0,0|1,0,1]=4 449 B9R0.47 CCSCC[C@H](C(=O)O)N TS42611 [0,1,1,0,0,0|1,0,1]=4 450 B9R0.51 CC(C)(CCC=C)C(=O)O TS06715 [0,1,1,0,0,0|2,0,0]=4 451 B9R0.51 CC(CCCN)(C(=O)O)N TS15069 [0,1,1,0,0,0|1,0,1]=4 452 B9R0.23 CN(CC(=O)O)C(=O)CN TS40384 [0,1,1,0,0,0|1,0,0]=3 453 B9R0.23 COC(=O)C(=C)CC(=O)O TS06930 [0,1,1,0,0,0|2,0,0]=4 454 B9R0.23 COC(=O)C(CC(=O)O)N TS40492 [0,1,1,0,0,0|2,0,0]=4 455 B9R0.23 COC(=O)[C@H](CC(=O)O)N TS40509 [0,1,1,0,0,0|2,0,0]=4 456 B9R0.23 C[C@@H](CC(=O)O)C(=O)OC TS07158 [0,1,1,0,0,0|2,0,0]=4 457 B9R0.24 COC(=O)CCC(=O)CN TS59714 [0,1,1,0,0,0|2,0,0]=4 458 B9R0.24 COC(=O)CCC(=O)OC TS40376 [0,1,1,0,0,0|2,0,0]=4 459 B9R0.24 COC(=O)CNC(=O)CN TS48358 [0,1,1,0,0,0|1,0,0]=3 460 B9R0.48 C(CN)C(=O)NCC(=O)O TS07180 [0,1,1,0,0,0|0,0,0]=2 461 B9R0.48 CCCC(=O)CCC(=O)C TS06705 [0,1,1,0,0,0|2,0,0]=4 462 B9R0.48 CCNC(=O)C=CC(=O)O TS40065 [0,1,1,0,0,0|1,0,1]=4 463 B9R0.48 CCOC(=O)C=CC(=O)O TS06928 [0,1,1,0,0,0|1,0,1]=4 464 B9R0.48 CCOC(=O)CCC(=O)C TS60125 [0,1,1,0,0,0|2,0,0]=4 465 B9R0.48 CCOC(=O)CCC(=O)N TS40295 [0,1,1,0,0,0|2,0,0]=4 466 B9R0.48 CCOC(=O)CCC(=O)[O-] TS40374 [0,1,1,0,0,0|1,0,1]=4 467 B9R0.15 CCCC(C=CC)C(=O)O TS37604 [0,1,1,0,0,0|2,0,0]=4 468 B9R0.15 CCCC(CC=C)C(=O)O TS37614 [0,1,1,0,0,0|2,0,0]=4 469 B9R0.33 CC(C)[C@@H](C(=O)O)NC=O TS40287 [0,1,1,0,0,0|0,0,0]=2 470 B9R0.39 C([C@@H](C(=O)O)NC(=N)N)S TS42589 [0,1,1,0,0,0|2,0,0]=4 471 B9R0.39 C([C@@H](C(=O)O)NC(=O)N)S TS42724 [0,1,1,0,0,0|1,0,0]=3 472 B9R0.39 CC(=O)NC(CO)C(=O)O TS40499 [0,1,1,0,0,0|1,0,0]=3 473 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O TS40508 [0,1,1,0,0,0|1,0,0]=3 474 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O TS55717 [0,1,1,0,0,0|1,0,0]=3 475 B9R0.39 CCC(C(=O)O)NC(=O)N TS07183 [0,1,1,0,0,0|0,0,0]=2 476 B9R0.39 CCC(CC(=O)Cl)C(=O)Cl TS42827 [0,1,1,0,0,0|2,0,0]=4 477 B9R0.39 CC[C@H](C(=O)O)NC(=O)C TS07072 [0,1,1,0,0,0|0,0,0]=2 478 B9R0.39 CNC(CC(=O)O)C(=O)O TS40500 [0,1,1,0,0,0|2,0,0]=4 479 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O TS40503 [0,1,1,0,0,0|2,0,0]=4 480 B9R0.11 CC(=O)C(C)(C)OC(=O)C TS06957 [0,1,1,0,0,0|2,0,0]=4 481 B9R0.11 CC(=O)OC(C)(C)C(=O)Br TS47343 [0,1,1,0,0,0|2,0,0]=4 482 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl TS42829 [0,1,1,0,0,0|2,0,0]=4 483 B9R0.11 CC(C)(C(=O)O)NC(=O)N TS40389 [0,1,1,0,0,0|1,0,0]=3 484 B9R0.11 CC(C)(CC(=O)O)C(=O)O TS39624 [0,1,1,0,0,0|2,0,0]=4 485 B9R0.11 CC(CC(=O)O)(C(=O)O)N TS40505 [0,1,1,0,0,0|2,0,0]=4 486 B9R0.11 C[C@@](CC(=O)O)(C(=O)O)N TS40504 [0,1,1,0,0,0|2,0,0]=4 487 B9R0.11 C[C@](CC(=O)O)(C(=O)O)N TS40506 [0,1,1,0,0,0|2,0,0]=4 488 B9R0.79 CC(C(C(=O)O)N)C(=O)O TS40502 [0,1,1,0,0,0|2,0,0]=4 489 B9R0.79 CC(C(C)C(=O)O)C(=O)O TS40369 [0,1,1,0,0,0|2,0,0]=4 490 B9R0.79 C[C@H]([C@H](C)C(=O)O)C(=O)O TS40375 [0,1,1,0,0,0|2,0,0]=4 491 B9R0.1 C(CNC(=O)CCl)C(=O)O TS12102 [0,1,1,0,0,0|2,0,0]=4 492 B9R0.1 C(CNC(=O)CN)C(=O)O TS40383 [0,1,1,0,0,0|1,0,0]=3 493 B9R0.1 C=CC(=O)OCCC(=O)O TS40148 [0,1,1,0,0,0|2,0,0]=4 494 B9R0.1 CC(=O)NCCC(=O)OC TS07077 [0,1,1,0,0,0|2,0,0]=4 495 B9R0.1 CN(CCCC(=O)O)N=O TS07179 [0,1,1,0,0,0|2,0,0]=4 496 B9R0.1 COC(=O)CCCC(=O)Cl TS16581 [0,1,1,0,0,0|1,0,0]=3 497 B9R0.1 COC(=O)CCCC(=O)O TS70778 [0,1,1,0,0,0|1,0,0]=3 498 B9R0.1 COC(=O)CCC[N+](=O)[O-] TS40493 [0,1,1,0,0,0|2,0,0]=4 499 B9R0.53 C(C(=O)CC(=O)O)C(=O)O TS40363 [0,1,1,0,0,0|1,0,1]=4 500 B9R0.53 C(C(=O)O)S(=O)CC(=O)O TS43017 [0,1,1,0,0,0|2,0,0]=4 501 B9R0.53 C(C(CC(=O)O)N)C(=O)O TS40510 [0,1,1,0,0,0|1,0,0]=3 502 B9R0.53 CC(CC(=O)O)CC(=O)O TS02847 [0,1,1,0,0,0|1,0,0]=3 503 B9R0.53 CN(CC(=O)O)CC(=O)O TS39916 [0,1,1,0,0,0|2,0,0]=4 504 B9R0.56 C(CC(=O)O)CS(=O)(=O)N TS03191 [0,1,1,0,0,0|1,0,0]=3 505 B9R1.11 CNC(=O)[C@@H]1CCCN1 TS11964 [1,1,0,0,0,0|1,0,1]=4 506 B9R1.11 COC(=O)C1CC=CC1 TS05159 [1,1,0,0,0,0|1,0,1]=4 507 B9R1.11 COC(=O)C1CCCC1 TS05351 [1,1,0,0,0,0|1,0,1]=4 508 B9R1.11 COC(=O)C1CCCN1 TS42981 [1,1,0,0,0,0|0,0,1]=3 509 B9R1.11 COC(=O)C1CCCO1 TS02300 [1,1,0,0,0,0|1,0,1]=4 510 B9R1.11 COC(=O)C1CCNC1 TS88210 [1,1,0,0,0,0|2,0,0]=4 511 B9R1.11 COC(=O)C1CCOC1 TS86607 [1,1,0,0,0,0|2,0,0]=4 512 B9R1.11 COC(=O)C1NCCS1 TS15195 [1,1,0,0,0,0|1,0,1]=4 513 B9R1.11 COC(=O)[C@@H]1C=CCN1 TS11768 [1,1,0,0,0,0|2,0,0]=4 514 B9R1.11 COC(=O)[C@@H]1CCCN1 TS42969 [1,1,0,0,0,0|0,0,1]=3 515 B9R1.11 COC(=O)[C@@H]1CCNC1 TS89012 [1,1,0,0,0,0|2,0,0]=4 516 B9R1.11 COC(=O)[C@@H]1CCOC1 TS88346 [1,1,0,0,0,0|2,0,0]=4 517 B9R1.11 COC(=O)[C@H]1CCCN1 TS42971 [1,1,0,0,0,0|0,0,1]=3 518 B9R1.11 COC(=O)[C@H]1CCNC1 TS89015 [1,1,0,0,0,0|2,0,0]=4 519 B9R1.11 COC(=O)[C@H]1CCOC1 TS88345 [1,1,0,0,0,0|2,0,0]=4 520 B9R1.41 C1CNC(=O)C1C(=O)O TS87543 [1,1,0,0,0,0|2,0,0]=4 521 B9R1.41 C1CN[C@@H]([C@H]1O)C(=O)O TS59460 [1,1,0,0,0,0|0,0,1]=3 522 B9R1.41 C1CN[C@H]([C@H]1O)C(=O)O TS05633 [1,1,0,0,0,0|0,0,1]=3 523 B9R1.41 C1C[C@H]([C@H](C1)N)C(=O)O TS36408 [1,1,0,0,0,0|1,0,1]=4 524 B9R1.41 C1C[C@H]([C@H](C1)N)C(=O)O TS85102 [1,1,0,0,0,0|1,0,1]=4 525 B9R1.41 CN1CCC[C@H]1C(=O)O TS01601 [1,1,0,0,0,0|0,0,1]=3 526 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O TS46518 [1,1,0,0,0,0|0,0,1]=3 527 B9R1.163 C1CCC(C1)(C(=O)O)N TS46849 [1,1,0,0,0,0|1,0,1]=4 528 B9R1.163 C1CNCC1(C(=O)O)F TS90996 [1,1,0,0,0,0|2,0,0]=4 529 B9R1.163 C1CNCC1(C(=O)O)N TS36481 [1,1,0,0,0,0|2,0,0]=4 530 B9R1.163 C1COCC1(C(=O)O)N TS05648 [1,1,0,0,0,0|2,0,0]=4 531 B9R1.163 C1CSCC1(C(=O)O)N TS07359 [1,1,0,0,0,0|2,0,0]=4 532 B9R1.163 CC1(CCCC1)C(=O)O TS36307 [1,1,0,0,0,0|1,0,1]=4 533 B9R1.163 CC1(CCOC1)C(=O)O TS87502 [1,1,0,0,0,0|2,0,0]=4 534 B9R1.163 C[C@@]1(CCCN1)C(=O)O TS87578 [1,1,0,0,0,0|0,0,1]=3 535 B9R1.163 C[C@]1(CCCN1)C(=O)O TS36416 [1,1,0,0,0,0|0,0,1]=3 536 B9R1.163 C[C@]1(CCCN1)C(=O)O TS91531 [1,1,0,0,0,0|0,0,1]=3 537 B9R1.82 COC(=O)C1CC(=C)C1 TS88785 [0,1,0,0,1,0|2,0,0]=4 538 B9R1.82 COC(=O)C1CC(=O)C1 TS91060 [0,1,0,0,1,0|1,0,0]=3 539 B9R1.152 CC1(CC(=C)C1)C(=O)O TS91773 [0,1,0,0,1,0|2,0,0]=4 540 B9R1.152 CC1(CC(=O)C1)C(=O)O TS86052 [0,1,0,0,1,0|1,0,0]=3 541 B11R1.3 C1CN(CCC1C(=O)O)C=O TS88016 [0,1,0,0,0,1|2,0,0]=4 542 B11R1.21 CN1CC(CCC1=O)C(=O)O TS87038 [0,1,0,0,0,1|0,0,0]=2 543 B11R1.22 COC(=O)C1CCC(=O)CC1 TS77152 [0,1,0,0,0,1|1,0,0]=3 544 B11R1.22 COC(=O)C1CCC(=O)NC1 TS88703 [0,1,0,0,0,1|0,0,0]=2 545 B11R1.22 COC(=O)[C@H]1CC[C@H](CN1)O TS86470 [0,1,0,0,0,1|0,0,2]=4 546 B11R1.22 C[C@@H]1CC[C@@H](CN1)C(=O)OC TS91789 [0,1,0,0,0,1|1,0,1]=4 547 B11R1.727 C1CC(CNC1C(=O)O)(F)F TS91764 [0,1,0,0,0,1|1,0,1]=4 548 B11R1.727 C1CS(=O)(=O)CCC1C(=O)O TS90677 [0,1,0,0,0,1|2,0,0]=4 549 B11R1.645 C(C1C(=O)NC(=O)N1)C(=O)O TS41856 [0,1,0,0,0,1|1,0,1]=4 550 B11R1.710 C1CS(=O)(=O)NC1CC(=O)O TS89428 [0,1,0,0,0,1|1,0,0]=3 551 B11R1.23 COC(=O)C1CCNC(=O)C1 TS91333 [0,1,0,0,0,1|1,0,0]=3 552 B11R1.74 C1C(CC(=O)CC1=O)C(=O)O TS10662 [0,1,0,0,0,1|1,0,0]=3 553 B11R1.74 C1C(NC(=O)NC1=O)C(=O)O TS41852 [0,1,0,0,0,1|0,0,1]=3 554 B11R1.74 C1[C@@H](NC(=O)NC1=O)C(=O)O TS41854 [0,1,0,0,0,1|0,0,1]=3 555 B11R1.74 C1[C@H](NC(=O)NC1=O)C(=O)O TS41855 [0,1,0,0,0,1|0,0,1]=3 556 B11R1.15 CCOC(=O)C1CC(=O)NC1 TS59778 [0,2,0,0,0,0|2,0,0]=4 557 B11R1.15 CCOC(=O)N1CCC(=O)C1 TS77122 [0,2,0,0,0,0|2,0,0]=4 558 B11R1.15 CCOC(=O)[C@@H]1CCC(=O)N1 TS56212 [0,2,0,0,0,0|0,0,0]=2 559 B11R1.15 CCOC(=O)[C@@H]1CCC(=O)O1 TS10952 [0,2,0,0,0,0|1,0,0]=3 560 B11R1.15 CCOC(=O)[C@H]1CCC(=O)N1 TS10837 [0,2,0,0,0,0|0,0,0]=2 561 B11R1.865 CN1[C@H](CCC1=O)C(=O)OC TS10842 [0,2,0,0,0,0|0,0,0]=2 562 B11R1.175 C1C(NC(S1)C(=O)O)C(=O)O TS14007 [0,2,0,0,0,0|1,0,1]=4 563 B11R1.175 C1CC(SC1C(=O)O)C(=O)O TS13840 [0,2,0,0,0,0|1,0,1]=4 564 B11R1.489 CC1(C(CC(=O)O1)C(=O)O)C TS10947 [0,2,0,0,0,0|2,0,0]=4 565 B9R1.6 C1C=CCN[C@@H]1C(=O)O TS36225 [0,0,1,1,0,0|1,0,1]=4 566 B9R1.6 C1CC(CC=C1)C(=O)O TS02731 [0,0,1,1,0,0|2,0,0]=4 567 B9R1.6 C1CC(NNC1)C(=O)O TS36476 [0,0,1,1,0,0|1,0,1]=4 568 B9R1.6 C1CC(OC=C1)C(=O)O TS36279 [0,0,1,1,0,0|2,0,0]=4 569 B9R1.6 C1CCNC(C1)C(=O)O TS02458 [0,0,1,1,0,0|1,0,1]=4 570 B9R1.6 C1CCNC(C1)C(=O)O TS42975 [0,0,1,1,0,0|1,0,1]=4 571 B9R1.6 C1CCNC(C1)C(=O)O TS94706 [0,0,1,1,0,0|1,0,1]=4 572 B9R1.6 C1CCN[C@@H](C1)C(=O)O TS56211 [0,0,1,1,0,0|1,0,1]=4 573 B9R1.6 C1CCN[C@@H](C1)C(=O)O TS94954 [0,0,1,1,0,0|1,0,1]=4 574 B9R1.6 C1CCN[C@H](C1)C(=O)O TS01764 [0,0,1,1,0,0|1,0,1]=4 575 B9R1.6 C1CCN[C@H](C1)C(=O)O TS94583 [0,0,1,1,0,0|1,0,1]=4 576 B9R1.6 C1C[C@@H](CC=C1)C(=O)O TS36128 [0,0,1,1,0,0|2,0,0]=4 577 B9R1.6 C1C[C@H](CC=C1)C(=O)O TS90359 [0,0,1,1,0,0|2,0,0]=4 578 B9R1.69 C1CC(=O)NC(=O)C1N TS42830 [0,0,1,1,0,0|1,0,0]=3 579 B9R1.69 C1CC(=O)NC(=O)C1N TS86733 [0,0,1,1,0,0|1,0,0]=3 580 B9R1.69 C1CC(=O)NC(=O)C1N TS93583 [0,0,1,1,0,0|1,0,0]=3 581 B9R1.69 C1CC(=O)NC(=O)C1N TS93593 [0,0,1,1,0,0|1,0,0]=3 582 B9R1.93 C1[C@@H]([C@]1(C(=O)O)N)CO TS05644 [0,0,1,1,0,0|0,0,2]=4 583 B9R1.110 C1C(CO1)C(C(=O)O)N TS85945 [0,0,1,1,0,0|2,0,0]=4 584 B9R1.110 C1C(CO1)[C@@H](C(=O)O)N TS92709 [0,0,1,1,0,0|2,0,0]=4 585 B9R1.110 C1C(CO1)[C@H](C(=O)O)N TS92093 [0,0,1,1,0,0|2,0,0]=4 586 B9R1.110 C1CC(C1)C(C(=O)O)N TS36394 [0,0,1,1,0,0|1,0,1]=4 587 B9R1.110 C1CC(C1)[C@@H](C(=O)O)N TS36400 [0,0,1,1,0,0|1,0,1]=4 588 B9R1.110 C1CC(C1)[C@H](C(=O)O)N TS36414 [0,0,1,1,0,0|1,0,1]=4 589 B9R1.112 C1CC1CC(C(=O)O)N TS05457 [0,0,1,1,0,0|1,0,1]=4 590 B9R1.112 C1CC1C[C@@H](C(=O)O)N TS02288 [0,0,1,1,0,0|1,0,1]=4 591 B9R1.112 C1CC1C[C@@H](C(=O)O)N TS42976 [0,0,1,1,0,0|1,0,1]=4 592 B9R1.112 C1CC1C[C@H](C(=O)O)N TS36407 [0,0,1,1,0,0|1,0,1]=4 593 B9R1.53 C1C(CC1N)CC(=O)O TS92255 [0,0,1,1,0,0|1,0,1]=4 594 B9R1.53 C1[C@@H](C[C@@H]1CC(=O)O)N TS92551 [0,0,1,1,0,0|1,0,1]=4 595 B9R1.53 C1[C@@H](C[C@H]1CC(=O)O)N TS92653 [0,0,1,1,0,0|1,0,1]=4 596 B9R1.53 CC(=O)OC1CC(=O)N1 TS02942 [0,0,1,1,0,0|2,0,0]=4 597 B9R2.39 C1C2C=CC1NC2=O TS31794 [1,0,0,1,0,0|1,0,0]=3 598 B9R2.39 C1C[C@H]2C[C@@H]1C(=O)N2 TS04254 [1,0,0,1,0,0|1,0,1]=4 599 B9R2.39 C1[C@@H]2C=C[C@H]1NC2=O TS16648 [1,0,0,1,0,0|1,0,0]=3 600 B9R2.39 C1[C@H]2C=C[C@@H]1NC2=O TS22902 [1,0,0,1,0,0|1,0,0]=3 601 B11R2.139 C12C(NC(=O)N1)NC(=O)N2 TS37543 [0,0,0,1,0,1|2,0,0]=4 602 B11R2.139 C1C(=O)C[C@@H]2[C@H]1CC(=O)C2 TS06254 [0,0,0,1,0,1|2,0,0]=4 603 B11R2.139 C1C2CC(=O)CC2CC1=O TS06268 [0,0,0,1,0,1|2,0,0]=4 604 B7R0.16 C(C(=O)O)(C(=O)O)N TS01343 [0,0,1,0,1,0|2,0,0]=4 605 B7R0.16 C(C(=O)O)(C(=O)O)O TS32405 [0,0,1,0,1,0|2,0,0]=4 606 B7R0.16 CC(=O)N(C)C(=O)C TS04528 [0,0,1,0,1,0|2,0,0]=4 607 B7R0.16 CC(C(=O)C)C(=O)C TS32068 [0,0,1,0,1,0|1,0,0]=3 608 B7R0.16 CC(C(=O)Cl)C(=O)Cl TS56324 [0,0,1,0,1,0|2,0,0]=4 609 B7R0.16 CC(C(=O)N)C(=O)N TS04572 [0,0,1,0,1,0|2,0,0]=4 610 B7R0.16 CC(C(=O)O)C(=O)O TS59975 [0,0,1,0,1,0|1,0,0]=3 611 B7R0.16 CC(C)C(C)C(=O)O TS32220 [0,0,1,0,1,0|1,0,1]=4 612 B7R1.8 C1CC(=O)C1CO TS92430 [1,0,0,0,1,0|0,0,1]=3 613 B7R1.10 C1C(CC1=O)CO TS87456 [1,0,0,0,1,0|1,0,1]=4 614 B7R1.18 C1C(CN1)C(=O)O TS06212 [1,0,0,0,1,0|1,0,1]=4 615 B7R1.18 C1C(CN1)C(=O)O TS55737 [1,0,0,0,1,0|1,0,1]=4 616 B7R1.18 C1C(CO1)C(=O)O TS87729 [1,0,0,0,1,0|1,0,1]=4 617 B7R1.18 C1CC(C1)C(=O)Cl TS22945 [1,0,0,0,1,0|1,0,1]=4 618 B7R1.18 C1CC(C1)C(=O)N TS03818 [1,0,0,0,1,0|1,0,1]=4 619 B7R1.18 C1CC(C1)C(=O)O TS22946 [1,0,0,0,1,0|0,0,1]=3 620 B7R1.18 C1CC(C1)C(=O)[O-] TS39115 [1,0,0,0,1,0|0,0,2]=4 621 B7R1.18 C1CNC1C(=O)N TS03852 [1,0,0,0,1,0|1,0,0]=3 622 B7R1.18 C1CNC1C(=O)O TS31540 [1,0,0,0,1,0|0,0,0]=2 623 B7R1.18 C1CNC1C(=O)O TS86021 [1,0,0,0,1,0|0,0,0]=2 624 B7R1.18 C1CN[C@@H]1C(=O)O TS08096 [1,0,0,0,1,0|0,0,0]=2 625 B7R1.18 C1CN[C@@H]1C(=O)O TS37132 [1,0,0,0,1,0|0,0,0]=2 626 B7R1.18 C1CN[C@H]1C(=O)O TS01418 [1,0,0,0,1,0|0,0,0]=2 627 B7R1.18 C1COC1C(=O)O TS32718 [1,0,0,0,1,0|1,0,0]=3 628 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O TS91377 [0,0,0,0,2,0|1,0,1]=4 629 B9R0.4 CSCC[C@@H](CC(=O)O)N TS37818 [0,0,1,0,0,1|2,0,0]=4 630 B9R0.55 C(C=CCC(=O)O)C(=O)O TS06932 [0,0,1,0,0,1|1,0,1]=4 631 B9R0.55 C(CC(=O)O)CNC(=N)N TS07093 [0,0,1,0,0,1|1,0,0]=3 632 B9R0.55 C(CC(=O)O)CNC(=O)N TS40378 [0,0,1,0,0,1|0,0,0]=2 633 B9R0.55 C(CCC(=O)Cl)CC(=O)Cl TS15090 [0,0,1,0,0,1|2,0,0]=4 634 B9R0.55 C(CCC(=O)N)CC(=O)N TS40171 [0,0,1,0,0,1|1,0,0]=3 635 B9R0.55 C(CCC(=O)O)CC(=O)O TS39878 [0,0,1,0,0,1|1,0,0]=3 636 B9R0.55 C(CCC(=O)O)CC(=O)O TS44512 [0,0,1,0,0,1|1,0,0]=3 637 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] TS14590 [0,0,1,0,0,1|1,0,1]=4 638 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] TS15269 [0,0,1,0,0,1|1,0,1]=4 639 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] TS51029 [0,0,1,0,0,1|1,0,1]=4 640 B9R0.55 CC(=O)CCCCC(=O)O TS06938 [0,0,1,0,0,1|1,0,0]=3 641 B9R0.55 CC(=O)NCCCC(=O)O TS40285 [0,0,1,0,0,1|1,0,0]=3 642 B9R1.2 C1CNC(=O)CC1CO TS87561 [1,0,0,0,0,1|1,0,1]=4 643 B9R1.13 C1CC(C=C1)CC(=O)N TS36067 [1,0,0,0,0,1|2,0,0]=4 644 B9R1.13 C1CCC(C1)CC(=O)O TS27085 [1,0,0,0,0,1|1,0,1]=4 645 B9R1.13 C1CNCC1CC(=O)O TS86561 [1,0,0,0,0,1|2,0,0]=4 646 B9R1.13 C1CNC[C@@H]1CC(=O)O TS91621 [1,0,0,0,0,1|2,0,0]=4 647 B9R1.13 C1CNC[C@H]1CC(=O)O TS88661 [1,0,0,0,0,1|2,0,0]=4 648 B9R1.13 C1C[C@@H](NC1)CC(=O)O TS91258 [1,0,0,0,0,1|0,0,1]=3 649 B9R1.13 C1C[C@H](NC1)CC(=O)O TS36411 [1,0,0,0,0,1|0,0,1]=3 650 B9R1.13 CC(=O)CC1CCC=C1 TS36006 [1,0,0,0,0,1|2,0,0]=4 651 B11R1.20 CC(=O)NC1CCC(=O)CC1 TS08597 [0,0,0,0,0,2|2,0,0]=4 652 B11R1.20 CC(=O)OC1CCC(=O)CC1 TS10679 [0,0,0,0,0,2|2,0,0]=4 653 B11R1.157 C1CN(CC(=O)N1)CC(=O)O TS41867 [0,0,0,0,0,2|2,0,0]=4