0 B9R1.35 CC(=O)N1CCC(C1)O CDS023189 [0,0,0,0,0,0|3,0,0]=3 1 B9R1.35 CC(=O)N1CC[C@@H](C1)O CDS023190 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.35 CC1=NOC(C1)C(=O)O CBR01505 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.35 N[C@@H]1C=C[C@@H](C1)C(=O)O CDS007467 [0,0,0,0,0,0|2,0,1]=3 4 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,0,0,0|2,0,0]=2 5 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,0,0,0|0,0,0]=0 6 B8R1.7 N=C(N)C1CCCO1 PH015042 [1,0,0,0,0,0|3,0,0]=4 7 B8R1.7 NC(=O)C1CCCC1 EME00440 [1,0,0,0,0,0|2,0,0]=3 8 B8R1.7 NC(=O)C1CCCN1 CDS008010 [1,0,0,0,0,0|1,0,0]=2 9 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [1,0,0,0,0,0|1,0,2]=4 10 B8R1.7 O=C(O)C1CCNC1 CDS007406 [1,0,0,0,0,0|2,0,0]=3 11 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [1,0,0,0,0,0|1,0,0]=2 12 B8R1.7 S=C([S-])C1CCCN1 R128589 [1,0,0,0,0,0|0,2,0]=3 13 B10R1.14 CCC(=O)N1CCC(C1)O CDS024255 [0,1,0,0,0,0|3,0,0]=4 14 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [0,1,0,0,0,0|1,0,2]=4 15 B10R1.14 COC(=O)[C@@H]1C[C@@H](CN1)F OMC00007 [0,1,0,0,0,0|1,0,0]=2 16 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [0,1,0,0,0,0|1,0,2]=4 17 B10R1.359 NC(=O)[C@H]1CC(CN1)(F)F OMC00045 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,0,1,0,0,0|2,0,1]=4 19 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,0,1,0,0,0|3,0,0]=4 20 B8R0.8 NCCCC(N)C(=O)O S594881 [0,0,1,0,0,0|3,0,0]=4 21 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,0,1,0,0,0|3,0,0]=4 22 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,0,1,0,0,0|1,0,2]=4 23 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,0,1,0,0,0|1,0,2]=4 24 B8R0.15 CCN(CCO)C(=O)C PH010390 [0,0,1,0,0,0|3,0,0]=4 25 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,0,1,0,0,0|2,0,0]=3 26 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,0,1,0,0,0|2,0,0]=3 27 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,0,1,0,0,0|2,0,0]=3 28 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,0,1,0,0,0|3,0,0]=4 29 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,0,1,0,0,0|3,0,0]=4 30 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,0,1,0,0,0|3,0,0]=4 31 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,0,1,0,0,0|3,0,0]=4 32 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,0,1,0,0,0|3,0,0]=4 33 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,0,1,0,0,0|2,0,0]=3 34 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,0,1,0,0,0|2,0,0]=3 35 B8R0.28 CC(O)COCC(C)O PH011069 [0,0,1,0,0,0|2,0,1]=4 36 B10R2.30 [C@@H]1(CC[C@H]2[C@@H]1C=C2C)O T184470 [0,0,0,1,0,0|3,0,0]=4 37 B10R2.178 O=C1C=CC2CCC1C2 T188239 [0,0,0,1,0,0|3,0,0]=4 38 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,0,0,0,1,0|1,0,0]=2 40 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,0,0,0,1,0|0,0,0]=1 41 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,0,0,0,1,0|0,0,2]=3 42 B10R1.13 CN1CCC(CC1)C(=O)O PH009778 [0,0,0,0,0,1|3,0,0]=4 43 B10R1.13 NC1CCC(CC1)C(=O)O CDS000161 [0,0,0,0,0,1|2,0,0]=3 44 B10R1.13 O=C(O)C1CCC(CC1)F MNO000187 [0,0,0,0,0,1|2,0,0]=3 45 B10R1.13 [C@@H]1(CC[C@H](CC1)C(=O)O)O ANV00233 [0,0,0,0,0,1|1,0,0]=2 46 B10R1.54 CN1CCC(C1)CC(=O)O CBR02303 [0,0,0,0,0,1|3,0,0]=4 47 B10R1.113 CC(=O)N1CCCC(C1)O CBR01458 [0,0,0,0,0,1|3,0,0]=4 48 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,0,0,0,0,1|3,0,0]=4 49 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,0,0,0,0,1|3,0,0]=4 50 B10R1.113 CN1CCNC(C1)C(=O)O CBR02466 [0,0,0,0,0,1|2,0,0]=3 51 B10R1.113 CN1CCOC(C1)C(=O)O CDS009752 [0,0,0,0,0,1|3,0,0]=4 52 B10R1.113 NC(=O)[C@H]1CCC[C@@H](C1)N CDS023691 [0,0,0,0,0,1|3,0,0]=4 53 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,0,0,0,0,1|2,0,0]=3 54 B10R1.113 O=C(O)C1CNCC(C1)O CDS021813 [0,0,0,0,0,1|0,0,0]=1 55 B7R0.3 C=CCCC(O)CC PH011335 [1,0,1,0,0,0|2,0,0]=4 56 B7R0.3 CCCN[C@@H](C)CO PH014617 [1,0,1,0,0,0|1,0,1]=4 57 B7R0.3 CCCN[C@H](C)CO PH014618 [1,0,1,0,0,0|1,0,1]=4 58 B7R0.4 CC(C)CNCCO CBR01428 [1,0,1,0,0,0|1,0,1]=4 59 B7R0.4 CC(O)CNCCN S438324 [1,0,1,0,0,0|1,0,1]=4 60 B7R0.4 CC(O)CNCCO S361372 [1,0,1,0,0,0|0,0,1]=3 61 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,0,1,0,0,0|1,0,1]=4 62 B7R0.4 CCOCCC(=O)O S448745 [1,0,1,0,0,0|2,0,0]=4 63 B7R0.4 CNCCCC(=O)O PH006886 [1,0,1,0,0,0|2,0,0]=4 64 B7R0.4 COCCCC(=O)O CDS021485 [1,0,1,0,0,0|2,0,0]=4 65 B7R0.4 CSCCCC(=O)O OTV000795 [1,0,1,0,0,0|2,0,0]=4 66 B7R0.4 N#CCCCC(=O)O CDS007802 [1,0,1,0,0,0|0,0,2]=4 67 B7R0.4 NC(=O)CCCCO S441481 [1,0,1,0,0,0|2,0,0]=4 68 B7R0.4 NC(=O)COCCO S449792 [1,0,1,0,0,0|2,0,0]=4 69 B7R0.4 NCCNCC(=O)O CDS000144 [1,0,1,0,0,0|1,0,0]=3 70 B7R0.4 NCCOCC(=O)O T160229 [1,0,1,0,0,0|1,0,0]=3 71 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [1,0,1,0,0,0|0,0,2]=4 72 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,0,1,0,0,0|0,0,2]=4 73 B7R0.5 CC(=O)C(Cl)CCO S561894 [1,0,1,0,0,0|2,0,0]=4 74 B7R0.5 CC(=O)N(C)CCO CBR01454 [1,0,1,0,0,0|2,0,0]=4 75 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,0,1,0,0,0|1,0,0]=3 76 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,0,1,0,0,0|1,0,0]=3 77 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,0,1,0,0,0|1,0,0]=3 78 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,1,0,0,0|2,0,0]=4 79 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,1,0,0,0|2,0,0]=4 80 B7R0.5 NCCC(N)C(=O)O PH018181 [1,0,1,0,0,0|1,0,0]=3 81 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,0,1,0,0,0|2,0,0]=4 82 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,0,1,0,0,0|2,0,0]=4 83 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,0,1,0,0,0|2,0,0]=4 84 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,0,1,0,0,0|2,0,0]=4 85 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,0,1,0,0,0|2,0,0]=4 86 B7R0.6 O=C(O)CCC(=O)O S427594 [1,0,1,0,0,0|1,0,1]=4 87 B7R0.15 CCC(CC)C(=O)C PH016168 [1,0,1,0,0,0|2,0,0]=4 88 B7R0.15 CCC(CC)C(=O)N S378488 [1,0,1,0,0,0|2,0,0]=4 89 B7R0.15 CCC(NN)C(=O)O PH009006 [1,0,1,0,0,0|1,0,0]=3 90 B7R0.15 CCC(NO)C(=O)O S283789 [1,0,1,0,0,0|1,0,0]=3 91 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [1,0,1,0,0,0|1,0,1]=4 92 B7R1.1 O=CC1CCCO1 CDS005466 [2,0,0,0,0,0|1,0,0]=3 93 B7R1.1 OCC1CCCN1 CDS000339 [2,0,0,0,0,0|0,0,1]=3 94 B7R1.2 O=C1CC(CO1)O S672874 [2,0,0,0,0,0|1,0,1]=4 95 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [2,0,0,0,0,0|1,0,1]=4 96 B7R1.2 OC1C=CC(C1)O S779164 [2,0,0,0,0,0|1,0,1]=4 97 B7R1.2 OC1CCC(O1)O S806188 [2,0,0,0,0,0|2,0,0]=4 98 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [0,1,1,0,0,0|1,0,1]=4 99 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [0,1,1,0,0,0|1,0,1]=4 100 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [0,1,1,0,0,0|1,0,1]=4 101 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [0,1,1,0,0,0|1,0,1]=4 102 B9R0.47 CC(NCCC#N)C(=O)O S114073 [0,1,1,0,0,0|1,0,0]=3 103 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [0,1,1,0,0,0|2,0,0]=4 104 B9R0.51 CCCCC(C)(C)C(=O)O PH000318 [0,1,1,0,0,0|2,0,0]=4 105 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,1,1,0,0,0|2,0,0]=4 106 B9R0.29 CCC(C)C(NC)C(=O)O S783234 [0,1,1,0,0,0|1,0,0]=3 107 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,1,1,0,0,0|0,0,1]=3 108 B9R0.10 CC(C)CC(N)S(=O)(=O)O PH008645 [0,1,1,0,0,0|2,0,0]=4 109 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,1,1,0,0,0|1,0,0]=3 110 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,1,1,0,0,0|2,0,0]=4 111 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,1,1,0,0,0|2,0,0]=4 112 B9R1.21 OCC1CCC(C1)CO T237035 [1,1,0,0,0,0|1,0,1]=4 113 B9R1.11 CNC(=O)C1CCCN1 CDS023077 [1,1,0,0,0,0|1,0,0]=3 114 B9R1.11 COC(=O)C1CCCN1 CDS003215 [1,1,0,0,0,0|0,0,0]=2 115 B9R1.11 COC(=O)C1CCCN1 CDS004943 [1,1,0,0,0,0|0,0,0]=2 116 B9R1.11 COC(=O)[C@@H]1CCOC1 PHB00042 [1,1,0,0,0,0|2,0,0]=4 117 B9R1.11 NNC(=O)C1CCCC1 CDS005918 [1,1,0,0,0,0|2,0,0]=4 118 B9R1.11 NNC(=O)C1CCCO1 CDS015210 [1,1,0,0,0,0|2,0,0]=4 119 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O CDS009161 [1,1,0,0,0,0|0,0,0]=2 120 B9R1.163 CC1(CCCC1)C(=O)N S11585 [1,1,0,0,0,0|2,0,0]=4 121 B9R1.163 CC1(OCCO1)C(=O)O CBR01802 [1,1,0,0,0,0|2,0,0]=4 122 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [1,1,0,0,0,0|1,0,0]=3 123 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [1,1,0,0,0,0|2,0,0]=4 124 B9R1.164 O=C(O)C1CC(C1)(F)F MNO000127 [0,1,0,0,1,0|1,0,0]=3 125 B11R1.3 NCC1CCC(CC1)C(=O)O S429554 [0,1,0,0,0,1|2,0,0]=4 126 B11R1.22 COC(=O)C1CCC(CC1)C PH001309 [0,1,0,0,0,1|2,0,0]=4 127 B11R1.23 COC(=O)[C@@H]1C[C@@H](CCN1)C PH019376 [0,1,0,0,0,1|1,0,0]=3 128 B11R1.225 COC(=O)[C@@H]1C[C@@H](CN1C)N CBR01715 [0,2,0,0,0,0|1,0,0]=3 129 B11R1.124 CCCC1CN[C@@H](C1)C(=O)O PH009132 [0,2,0,0,0,0|1,0,0]=3 130 B11R1.175 O=C(O)C1CSC(N1)C(=O)O CDS000186 [0,2,0,0,0,0|2,0,0]=4 131 B11R1.672 CC1C[C@H](C(C1C)C)C(=O)O S114979 [0,2,0,0,0,0|2,0,0]=4 132 B11R1.672 O=C(O)C1OC(C(C1O)O)O PH008547 [0,2,0,0,0,0|1,0,0]=3 133 B9R1.6 NC(=O)C1CCCCN1 CDS009633 [0,0,1,1,0,0|2,0,0]=4 134 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,0,1,1,0,0|2,0,0]=4 135 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [0,0,1,1,0,0|1,0,0]=3 136 B9R1.6 O=C(O)C1CCSCN1 CBR00886 [0,0,1,1,0,0|2,0,0]=4 137 B9R1.6 O=C(O)C1CNCCN1 PH011527 [0,0,1,1,0,0|1,0,0]=3 138 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [0,0,1,1,0,0|2,0,0]=4 139 B9R1.33 O=C1OCCN1CCO CDS013723 [0,0,1,1,0,0|2,0,0]=4 140 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [1,0,0,1,0,0|2,0,0]=4 141 B11R2.68 O=C1O[C@H]2C[C@@H]1CC[C@@H]2I PH016401 [0,0,0,1,0,1|2,0,0]=4 142 B11R2.845 O=C(O)C1CC2CCC1C2 S37738 [0,0,0,1,0,1|2,0,0]=4 143 B11R2.845 O=C(O)[C@H]1N[C@@H]2CC[C@H]1C2 CDS019191 [0,0,0,1,0,1|2,0,0]=4 144 B11R2.201 O=C1OC(=O)C2CCC1C2 S757330 [0,1,0,1,0,0|1,0,1]=4 145 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,0,1,0,1,0|2,0,0]=4 146 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,0,1,0,1,0|1,0,0]=3 147 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,0,1,0,1,0|1,0,0]=3 148 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,0,1,0,1,0|2,0,0]=4 149 B7R1.18 CC(O)C1CCC1 CDS021460 [1,0,0,0,1,0|1,0,1]=4 150 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,0,1,0|1,0,0]=3 151 B7R1.18 NC(=O)C1CNC1 PHB00032 [1,0,0,0,1,0|2,0,0]=4 152 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,0,1,0|0,0,0]=2 153 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,0,0,2,0|2,0,0]=4 154 B9R1.13 CC(=O)CC1CCCC1 L162353 [1,0,0,0,0,1|2,0,0]=4 155 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [1,0,0,0,0,1|2,0,0]=4 156 B9R1.13 NC(=O)NC1CCCC1 S345148 [1,0,0,0,0,1|2,0,0]=4 157 B9R1.13 O=C(Cl)CC1CCCC1 CDS001438 [1,0,0,0,0,1|2,0,0]=4 158 B9R1.13 O=C(O)C=C1CCCC1 S757934 [1,0,0,0,0,1|1,0,1]=4 159 B9R1.13 O=C(O)CC1CCCO1 CDS001898 [1,0,0,0,0,1|1,0,0]=3 160 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [1,0,0,0,0,1|2,0,0]=4 161 B9R1.13 O=C(O)CN1CCCC1 L481092 [1,0,0,0,0,1|2,0,0]=4 162 B11R1.20 CC(=O)NC1CCC(CC1)O CDS000512 [0,0,0,0,0,2|2,0,0]=4 163 B11R1.20 CC(=O)OC1CCC(CC1)O S722197 [0,0,0,0,0,2|2,0,0]=4