0 B8R0.23 C=C(C)CC(O)C(=C)C S417793 [0,0,0,0,0,0|4,0,0]=4 1 B8R0.23 CC(=O)/C(=C/C(=O)O)/C S548960 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.23 CC(=O)NC(C)C(=O)N S784060 [0,0,0,0,0,0|2,0,0]=2 4 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,0,0,0,0,0|2,0,0]=2 5 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [0,0,0,0,0,0|1,0,0]=1 6 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,0,0,0,0,0|2,0,1]=3 8 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,0,0,0,0,0|4,0,0]=4 9 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,0,0,0,0,0|4,0,0]=4 10 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,0,0,0,0,0|4,0,0]=4 11 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [0,0,0,0,0,0|4,0,0]=4 12 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,0,0,0,0,0|4,0,0]=4 14 B7R0.2 C=CC(C)OC(=O)C S413755 [1,0,0,0,0,0|0,0,1]=2 15 B7R0.2 CC(=O)NC(C)C=O PH018360 [1,0,0,0,0,0|1,0,0]=2 16 B7R0.2 CCC(C)CC(=O)Cl PH016167 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.2 CNC(C)CC(=O)N CBR01535 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.5 C(=O)NC(C)C(=O)O L159670 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.5 CC(OC=O)C(=O)O PH007044 [1,0,0,0,0,0|1,0,0]=2 21 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,0,0,0,0,0|1,0,1]=3 23 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,0,0,0,0,0|1,1,1]=4 24 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,0,0,0,0|3,0,0]=4 25 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,0,0,0,0|3,0,0]=4 26 B7R0.6 C=C(C)COC(=O)N S352055 [1,0,0,0,0,0|2,0,0]=3 27 B7R0.6 C=C(Cl)CSC(=O)C SYX00321 [1,0,0,0,0,0|1,1,1]=4 28 B7R0.6 CC(C)COC(=O)N S362840 [1,0,0,0,0,0|2,0,1]=4 29 B7R0.6 CS(=O)CCS(=O)C PH008108 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.6 NC(=O)NCC(=O)O L100056 [1,0,0,0,0,0|3,0,0]=4 31 B7R0.6 O=C(O)CCC(=O)O S427594 [1,0,0,0,0,0|3,0,0]=4 32 B9R0.11 C=C(C)CC(C)(C)C(=O)O PH007652 [0,1,0,0,0,0|3,0,0]=4 33 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [0,1,0,0,0,0|2,0,0]=3 34 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,1,0,0,0,0|2,0,1]=4 35 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [0,1,0,0,0,0|2,0,0]=3 36 B9R0.11 CC(C)(NC(=O)N)C(=O)O L159352 [0,1,0,0,0,0|3,0,0]=4 37 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [0,1,0,0,0,0|3,0,0]=4 38 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [0,1,0,0,0,0|3,0,0]=4 39 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [0,1,0,0,0,0|3,0,0]=4 40 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [0,1,0,0,0,0|1,0,0]=2 41 B9R0.39 CC(=O)NC(CO)C(=O)N S784052 [0,1,0,0,0,0|2,0,0]=3 42 B9R0.39 CC(=O)NC(CO)C(=O)N S787175 [0,1,0,0,0,0|2,0,0]=3 43 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O CDS006442 [0,1,0,0,0,0|3,0,0]=4 44 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [0,1,0,0,0,0|3,0,0]=4 45 B9R0.39 [C@@H](CC)(NC(=O)C)C(=O)O S777684 [0,1,0,0,0,0|2,0,0]=3 46 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [0,1,0,0,0,0|3,0,0]=4 47 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S343889 [0,1,0,0,0,0|2,0,0]=3 48 B9R0.42 C(C)(NC(=O)CCl)C(=O)O S789798 [0,1,0,0,0,0|2,0,0]=3 49 B9R0.42 CC(NC(=O)CN)C(=O)O S362166 [0,1,0,0,0,0|2,0,0]=3 50 B9R0.42 CC(NC(=O)CN)C(=O)O S451851 [0,1,0,0,0,0|2,0,0]=3 51 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [0,1,0,0,0,0|1,0,0]=2 52 B9R0.79 CC(C(=O)Cl)C(C)C(=O)Cl S852945 [0,1,0,0,0,0|3,0,0]=4 53 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,0,0,1,0,0|2,0,1]=4 54 B9R1.69 CN1CC(=O)NCC1=O PH008413 [0,0,0,1,0,0|3,0,0]=4 55 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [0,0,0,1,0,0|3,0,0]=4 56 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,0,0,0,1,0|1,0,0]=2 57 B7R0.16 CC(=O)N(C)C(=O)C S511196 [0,0,0,0,1,0|1,0,0]=2 58 B7R0.16 O=C(O)C(Br)C(=O)O PH003362 [0,0,0,0,1,0|3,0,0]=4 59 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [0,0,0,0,0,1|2,0,0]=3 60 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [0,0,0,0,0,1|2,0,0]=3 61 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [0,0,0,0,0,1|3,0,0]=4 62 B9R0.53 CC(=O)NC(C)NC(=O)C S841404 [0,0,0,0,0,1|1,0,0]=2 63 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,0,0,0,0,1|1,1,0]=3 64 B9R0.53 CC(CC(=O)N)CC(=O)N S595306 [0,0,0,0,0,1|3,0,0]=4 65 B6R0.1 C(=O)CC(C)OC T278319 [2,0,0,0,0,0|2,0,0]=4 66 B6R0.1 C/C=C/[C@H](C)CC R289493 [2,0,0,0,0,0|1,0,1]=4 67 B6R0.1 C/C=C\C(C)CC R289485 [2,0,0,0,0,0|1,0,1]=4 68 B6R0.1 CCC(C)NC=O S620394 [2,0,0,0,0,0|1,0,1]=4 69 B6R0.2 C=C(C)CC(C)C R289256 [2,0,0,0,0,0|2,0,0]=4 70 B6R0.2 CC(=CC(C)C)C R289302 [2,0,0,0,0,0|2,0,0]=4 71 B6R0.2 CC(=O)NC(C)C S378992 [2,0,0,0,0,0|1,0,0]=3 72 B6R0.2 CC(=O)SC(=O)C R425621 [2,0,0,0,0,0|0,1,1]=4 73 B6R0.2 CC(C)CC(=O)[O-] S693154 [2,0,0,0,0,0|2,0,0]=4 74 B6R0.2 CC(C)OC(=S)N PH008713 [2,0,0,0,0,0|1,1,0]=4 75 B6R0.4 C=CCNC(=O)C EME00415 [2,0,0,0,0,0|1,0,1]=4 76 B6R0.4 C=COCC(=C)C T284386 [2,0,0,0,0,0|1,0,1]=4 77 B6R0.4 CC(=O)OCCS S363049 [2,0,0,0,0,0|0,1,1]=4 78 B6R0.4 CCCSC(=O)C CDS000298 [2,0,0,0,0,0|0,1,1]=4 79 B6R0.4 CCSCC(=O)C S614262 [2,0,0,0,0,0|0,1,1]=4 80 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [2,0,0,0,0,0|0,0,2]=4 81 B6R0.3 CCC(C)C(=O)N S799637 [2,0,0,0,0,0|1,0,1]=4 82 B6R0.3 CNC(C)C(=O)N CBR00065 [2,0,0,0,0,0|2,0,0]=4 83 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [2,0,0,0,0,0|1,0,0]=3 84 B8R0.16 CC(=O)OC(CCl)CCl PH007003 [1,1,0,0,0,0|1,0,1]=4 85 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.19 CCC(C)NC(=O)NC S724750 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.34 CCC(C)(C)OC(=O)C S851981 [1,1,0,0,0,0|0,0,1]=3 88 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [1,1,0,0,0,0|2,0,0]=4 89 B8R0.12 C=CCC(C)(C)C(=O)C T292311 [1,1,0,0,0,0|1,0,1]=4 90 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [1,1,0,0,0,0|1,0,1]=4 91 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [1,1,0,0,0,0|1,0,1]=4 92 B8R0.9 BC(=O)NCC(=O)OC R277398 [1,1,0,0,0,0|2,0,0]=4 93 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [1,1,0,0,0,0|2,0,0]=4 94 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [1,1,0,0,0,0|0,0,0]=2 95 B8R0.9 CC(=O)OCC(O)CCl PH006987 [1,1,0,0,0,0|0,0,2]=4 96 B8R0.9 CCC(=O)CCC(=O)O S574090 [1,1,0,0,0,0|2,0,0]=4 97 B8R0.9 CCC(=O)COC(=O)C S362409 [1,1,0,0,0,0|0,0,0]=2 98 B8R0.9 CNC(=O)CNC(=O)C S782807 [1,1,0,0,0,0|1,0,0]=3 99 B8R0.9 COC(=O)CNC(=O)C S785687 [1,1,0,0,0,0|1,0,0]=3 100 B8R0.9 COC(=O)NCC(=O)O CDS020780 [1,1,0,0,0,0|2,0,0]=4 101 B8R0.9 NCC(=O)NCC(=O)O S456829 [1,1,0,0,0,0|2,0,0]=4 102 B8R0.9 O=C(O)CNC(=O)CCl S451770 [1,1,0,0,0,0|2,0,0]=4 103 B8R0.29 CC(=O)CNS(=O)(=O)C PH018857 [1,1,0,0,0,0|2,0,0]=4 104 B8R0.18 CCC(C(=O)C)C(C)C S373559 [0,1,0,0,1,0|1,0,1]=4 105 B8R0.18 CCC(C(=O)N)C(=O)N PH009400 [0,1,0,0,1,0|2,0,0]=4 106 B10R0.43 CC(=O)CCC(C)(C)C(=O)O PH007646 [0,1,0,0,0,1|2,0,0]=4 107 B10R0.84 CCC(COC(=O)C)[N+](=O)[O-] S848859 [0,1,0,0,0,1|2,0,0]=4 108 B10R0.84 CCC(ON=C(C)C)C(=O)O S291412 [0,1,0,0,0,1|2,0,0]=4 109 B10R0.44 COC(=O)/C=C(\C)/OC(=O)C S600717 [0,1,0,0,0,1|0,0,1]=3 110 B10R0.165 CC(=O)CC(C)(C)NC(=O)C CBR00383 [0,1,0,0,0,1|1,0,0]=3 111 B10R0.165 CC(=O)NC(C)(C)CC(=O)O S949892 [0,1,0,0,0,1|2,0,0]=4 112 B10R0.47 COC(=O)OC(C)(C)C(=O)C S303666 [0,2,0,0,0,0|0,0,0]=2 113 B10R0.46 COC(=O)CC(Br)C(=O)OC PH007961 [0,2,0,0,0,0|2,0,0]=4 114 B10R0.46 COC(=O)CC(N)C(=O)OC S787213 [0,2,0,0,0,0|2,0,0]=4 115 B10R0.46 COC(=O)CC(O)C(=O)OC S379239 [0,2,0,0,0,0|2,0,0]=4 116 B10R0.54 CC(=O)OC(CCl)C(Cl)CCl S502774 [0,2,0,0,0,0|1,0,1]=4 117 B10R0.23 C#CCC(NC(=O)C)C(=O)O PH011747 [0,2,0,0,0,0|2,0,0]=4 118 B10R0.23 C=CCC(NC(=O)C)C(=O)O S802913 [0,2,0,0,0,0|2,0,0]=4 119 B10R0.23 CCC[C@@H](NC(=O)C)C(=O)O CDS000759 [0,2,0,0,0,0|2,0,0]=4 120 B10R0.23 CSCC(NC(=O)C)C(=O)O S784133 [0,2,0,0,0,0|2,0,0]=4 121 B10R0.53 CCC(NC(=O)CCl)C(=O)O R288136 [0,2,0,0,0,0|2,0,0]=4 122 B10R0.53 NCC(=O)NC(CO)C(=O)O S350265 [0,2,0,0,0,0|2,0,0]=4 123 B10R0.53 O=C(CCl)NC(CO)C(=O)O S343994 [0,2,0,0,0,0|2,0,0]=4 124 B10R0.162 CC(=O)N[C@H](C(=O)O)C(C)C S777277 [0,2,0,0,0,0|2,0,0]=4 125 B10R0.26 CNCC(=O)NC(C)C(=O)O S777439 [0,2,0,0,0,0|2,0,0]=4 126 B8R1.1 O=C1CCC(O1)CCl PH010125 [1,0,0,1,0,0|1,0,1]=4 127 B8R1.4 CC1=CCCC(=O)C1 PH000095 [1,0,0,1,0,0|1,0,1]=4 128 B8R1.18 CC1=C(OC(=O)O1)C TMT00459 [1,0,0,1,0,0|1,0,1]=4 129 B8R1.18 CC1=CC(=O)C(O1)C CDS000654 [1,0,0,1,0,0|1,0,0]=3 130 B8R1.18 CC1=NC(OC1C)C CDS001470 [1,0,0,1,0,0|1,0,1]=4 131 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [1,0,0,1,0,0|0,0,1]=3 132 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [1,0,0,1,0,0|2,0,0]=4 133 B8R1.50 CC1=NOC(=O)C1C PH007712 [0,0,0,1,1,0|2,0,0]=4 134 B8R1.50 CC1C(=O)COC1=O S839418 [0,0,0,1,1,0|1,0,0]=3 135 B10R1.13 CC(C)[C@@H]1CCC(=O)OC1 T295736 [0,0,0,1,0,1|1,0,1]=4 136 B10R1.332 CN1CCC(=O)CCC1=O PH018619 [0,0,0,1,0,1|2,0,0]=4 137 B10R1.470 CC1=NOC(C1)(C)C(=O)O CBR01462 [0,0,0,1,0,1|2,0,0]=4 138 B10R1.54 CC(=O)O[C@H]1C=CC(=O)C1 T272566 [0,0,0,1,0,1|0,0,2]=4 139 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [0,0,0,1,0,1|2,0,0]=4 140 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [0,1,0,1,0,0|1,0,0]=3 141 B10R1.22 CC1=C(C(=O)CC(=O)O1)C PH016843 [0,1,0,1,0,0|0,0,1]=3 142 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,1,0,1,0,0|1,0,0]=3 143 B10R1.64 CC(=O)OC1CCC=C1O PH001829 [0,1,0,1,0,0|0,0,1]=3 144 B10R1.194 CC(=O)C1COC(=O)C1=O PH009433 [0,1,0,1,0,0|2,0,0]=4 145 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [0,1,0,1,0,0|2,0,0]=4 146 B10R1.408 COC(=O)[C@@H]1C[C@@H]1C(=O)O PH009688 [0,1,0,1,0,0|2,0,0]=4 147 B10R1.30 O=C1CNC(=O)[C@@H](N1)CO CDS010410 [0,1,0,1,0,0|2,0,0]=4 148 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,1,0,1,0,0|2,0,0]=4 149 B10R1.361 CC(=O)C1=C(CC1)C(=O)C S38831 [0,1,0,1,0,0|1,0,1]=4 150 B10R1.444 CC1(CC(=O)OC1CO)C R160636 [0,1,0,1,0,0|1,0,1]=4 151 B10R1.118 C[C@@H]1NC(=O)[C@H](NC1=O)C PH000837 [0,1,0,1,0,0|2,0,0]=4 152 B10R1.118 C[C@H]1C[C@@H](C(=O)CC1=O)C T257206 [0,1,0,1,0,0|1,0,1]=4 153 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T257192 [0,1,0,1,0,0|1,0,1]=4 154 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T269158 [0,1,0,1,0,0|1,0,1]=4 155 B10R2.64 [C@H]12C=C(C[C@H]1C(=O)C2)C T227846 [0,0,0,2,0,0|2,0,0]=4 156 B8R0.28 C=C(C)CCOC(=O)C S881171 [1,0,0,0,0,1|1,0,0]=3 157 B8R0.28 CC(=O)CCCC(=O)N PH008391 [1,0,0,0,0,1|2,0,0]=4 158 B8R0.28 CC(=O)CCOC(=O)C PH003361 [1,0,0,0,0,1|0,0,0]=2 159 B8R0.28 CC(=O)COCC(=O)C S38912 [1,0,0,0,0,1|0,0,0]=2 160 B8R0.28 CC(=O)NCNC(=O)C PH003004 [1,0,0,0,0,1|1,0,0]=3 161 B8R0.28 CC(=O)OCCN(C)C PH011981 [1,0,0,0,0,1|2,0,0]=4 162 B8R0.28 NC(=O)COCC(=O)N PH008890 [1,0,0,0,0,1|2,0,0]=4 163 B8R0.28 NC(=O)COCC(=O)O CBR00075 [1,0,0,0,0,1|2,0,0]=4