0 B9R0.48 C(=C\C(=O)NCC)\C(=O)O S441392 [0,0,0,0,0,0|2,0,2]=4 1 B9R0.48 C=C(C)CNC(=O)NCC S805793 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.48 C=C(C)CNC(=O)OCC S36022 [0,0,0,0,0,0|2,0,0]=2 3 B9R0.48 C=C(Cl)CCC(=O)OCC T277177 [0,0,0,0,0,0|1,0,1]=2 4 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,0,0,0,0,0|3,0,1]=4 5 B9R0.48 CCOC(=S)SCC(=O)O S390321 [0,0,0,0,0,0|2,1,0]=3 6 B9R0.48 CCSC(=S)NCC(=O)O S500496 [0,0,0,0,0,0|2,2,0]=4 7 B9R0.48 NCCC(=O)NCC(=O)O S451169 [0,0,0,0,0,0|4,0,0]=4 8 B8R0.1 C=CCNC(=O)OCC S361445 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.1 CCCCC(=O)CCC S456489 [1,0,0,0,0,0|1,0,1]=3 10 B8R0.1 CCCNC(=O)NCC S805858 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.1 CCCNC(=O)OCC S361909 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.1 CCOC(=O)CCC#N PH003642 [1,0,0,0,0,0|1,0,1]=3 13 B8R0.1 CCOC(=O)CCOC CDS025273 [1,0,0,0,0,0|1,0,0]=2 14 B8R0.1 CCOC(=O)CSC#N PH001910 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.1 CCOC(=O)NCCO S391980 [1,0,0,0,0,0|1,0,2]=4 16 B8R0.7 C(=O)OCCCC(=O)C R396036 [1,0,0,0,0,0|1,0,2]=4 17 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.7 CCCNCCC(=O)O OTV000481 [1,0,0,0,0,0|3,0,0]=4 19 B8R0.7 CCSCCCC(=O)O PH008798 [1,0,0,0,0,0|1,1,1]=4 20 B8R0.9 BC(=O)NCC(=O)OC R277398 [1,0,0,0,0,0|2,0,0]=3 21 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [1,0,0,0,0,0|3,0,0]=4 22 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [1,0,0,0,0,0|2,0,0]=3 23 B8R0.9 CCC(=O)CCC(=O)O S574090 [1,0,0,0,0,0|1,0,0]=2 24 B8R0.9 CCC(=O)COC(=O)C S362409 [1,0,0,0,0,0|1,0,0]=2 25 B8R0.9 CNC(=O)CNC(=O)C S782807 [1,0,0,0,0,0|2,0,0]=3 26 B8R0.9 COC(=O)CNC(=O)C S785687 [1,0,0,0,0,0|1,0,0]=2 27 B8R0.9 COC(=O)NCC(=O)O CDS020780 [1,0,0,0,0,0|2,0,0]=3 28 B8R0.9 NCC(=O)NCC(=O)O S456829 [1,0,0,0,0,0|3,0,0]=4 29 B8R0.9 O=C(O)CNC(=O)CCl S451770 [1,0,0,0,0,0|3,0,0]=4 30 B10R0.26 CCOC(=O)CC(N)C(=O)O S108782 [0,1,0,0,0,0|1,0,0]=2 31 B10R0.26 CCOC(=O)CC(N)C(=O)O S334383 [0,1,0,0,0,0|1,0,0]=2 32 B10R0.26 CCOC(=O)CC(N)C(C)C CBR00804 [0,1,0,0,0,0|1,0,1]=3 33 B10R0.32 CCOC(=O)/C(=C/C(=O)C)/[O-] S759791 [0,1,0,0,0,0|0,0,2]=3 34 B10R0.32 CCOC(=O)C(N)CC(C)C S846015 [0,1,0,0,0,0|1,0,1]=3 35 B10R0.32 CCOC(=O)C(O)CC(C)C CDS000270 [0,1,0,0,0,0|1,0,1]=3 36 B10R0.32 CCOC(=O)N(C)CC(=O)O PH000513 [0,1,0,0,0,0|2,0,0]=3 37 B10R0.32 [C@H](N)(CC(C)C)C(=O)OCC S598895 [0,1,0,0,0,0|1,0,1]=3 38 B10R0.78 C=C(C)CCC(O)COCC S312150 [0,1,0,0,0,0|1,0,2]=4 39 B10R0.78 O=C(O)/C=C/C(=O)OCCBr S544469 [0,1,0,0,0,0|1,0,2]=4 40 B10R0.96 CC(C)CC(=O)NCC(=O)O CDS000049 [0,1,0,0,0,0|3,0,0]=4 41 B10R0.96 CC(C)NC(=O)CCC(=O)O R698733 [0,1,0,0,0,0|2,0,0]=3 42 B10R0.105 CC(=O)CCS(=O)(=O)CCCl S28674 [0,1,0,0,0,0|3,0,0]=4 43 B10R0.105 CC(=O)CCS(=O)(=O)CCCl S28828 [0,1,0,0,0,0|3,0,0]=4 44 B10R0.108 CCOC(=O)/C=C/C(=O)O[TlH2] S765627 [0,1,0,0,0,0|1,0,2]=4 45 B10R1.1 CCOC1CCC(=O)CC1 MNO000113 [0,0,0,1,0,0|1,0,1]=3 46 B10R1.59 C[C@H]1OC(=O)N[C@@H]1C(=O)O PH017276 [0,0,0,1,0,0|2,0,0]=3 47 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,0,0,1,0,0|1,0,0]=2 48 B10R1.64 CC(=O)OC1CCC=C1O PH001829 [0,0,0,1,0,0|2,0,1]=4 49 B10R1.64 CN(C)CC1CCCC1=O PH018698 [0,0,0,1,0,0|3,0,0]=4 50 B10R1.64 CN(C)CC1CCCC1=O S235504 [0,0,0,1,0,0|3,0,0]=4 51 B10R1.64 NC(=S)CN1CCOC1=O R102415 [0,0,0,1,0,0|2,1,0]=4 52 B10R1.64 O=C(O)CN1CCCC1=O PH009795 [0,0,0,1,0,0|3,0,0]=4 53 B10R1.64 O=C(O)CN1CCOC1=O CBR00228 [0,0,0,1,0,0|2,0,0]=3 54 B10R1.66 O=C(O)CCN1CCCO1 CBR00808 [0,0,0,1,0,0|3,0,0]=4 55 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,0,0,1,0,0|1,0,0]=2 56 B10R1.113 CC(C)C1CCCC(=O)C1 S883786 [0,0,0,1,0,0|2,0,1]=4 57 B10R1.113 CC(C)[C@@H]1CCOC(=O)C1 T253251 [0,0,0,1,0,0|1,0,1]=3 58 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,0,0,1,0,0|3,0,0]=4 59 B10R1.140 CCOC(=O)C1CC(=O)C1 T160598 [0,0,0,1,0,0|0,0,0]=1 60 B10R1.211 O=C(O)CNC(=O)C1CC1 CDS013336 [0,0,0,1,0,0|3,0,0]=4 61 B10R1.302 C[N+]1(CCNC(=O)CC1)C T281166 [0,0,0,1,0,0|3,0,0]=4 62 B10R1.302 O=C1CCCS(=O)(=O)CC1 T318825 [0,0,0,1,0,0|3,0,0]=4 63 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,0,0,0,1,0|1,0,0]=2 64 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,0,0,0,1,0|2,0,1]=4 65 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,0,0,0,1,0|0,0,0]=1 66 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,0,0,0,1,0|1,0,0]=2 67 B8R0.5 CCOC(=O)NC(C)C PH000346 [0,0,0,0,1,0|2,0,1]=4 68 B8R0.5 CCOC(=O)N[N+](=O)[O-] R580899 [0,0,0,0,1,0|3,0,0]=4 69 B10R0.3 CCNC(=S)SCCC(=O)O S516945 [0,0,0,0,0,1|2,1,0]=4 70 B10R0.3 CCOC(=O)CCCC(=O)O PH011452 [0,0,0,0,0,1|1,0,0]=2 71 B10R0.3 CCOC(=O)CCCN(C)C PH002341 [0,0,0,0,0,1|2,0,0]=3 72 B10R0.3 CCOC(=O)CCC[N+](=O)[O-] PH017280 [0,0,0,0,0,1|2,0,0]=3 73 B10R0.3 CCOC(=O)CCNC(=O)N S859575 [0,0,0,0,0,1|1,0,0]=2 74 B10R0.3 CCOC(=O)COCC(C)C T332593 [0,0,0,0,0,1|1,0,1]=3 75 B10R0.3 CCOC(=S)SCCC(=O)O PH006943 [0,0,0,0,0,1|1,1,0]=3 76 B10R0.3 NCCC(=O)NCCC(=O)O PH009697 [0,0,0,0,0,1|3,0,0]=4 77 B7R0.3 C=C(CC)CCCC CDS000215 [2,0,0,0,0,0|1,0,1]=4 78 B7R0.3 CCOCC(=O)OC EME00071 [2,0,0,0,0,0|1,0,1]=4 79 B7R0.3 CNCCC(=O)NC CBR01261 [2,0,0,0,0,0|2,0,0]=4 80 B7R0.3 COC(=O)CCC#N S369640 [2,0,0,0,0,0|1,0,1]=4 81 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|2,0,0]=4 82 B7R0.7 CCOC(=O)CCI T255378 [2,0,0,0,0,0|1,0,0]=3 83 B7R0.7 CCOC(=O)CNC PH000310 [2,0,0,0,0,0|1,0,0]=3 84 B7R0.7 CCOC(=O)CNN CDS009912 [2,0,0,0,0,0|2,0,0]=4 85 B7R0.7 CCOC(=O)NNC PH007943 [2,0,0,0,0,0|2,0,0]=4 86 B7R0.7 CCOC(=O)NOC PH005154 [2,0,0,0,0,0|2,0,0]=4 87 B7R0.7 CCSC(=O)SCC S189634 [2,0,0,0,0,0|1,1,0]=4 88 B7R0.4 CCC/C=C/C(=O)C CDS001219 [2,0,0,0,0,0|1,0,1]=4 89 B7R0.4 CCCCNC(=O)C CDS013581 [2,0,0,0,0,0|1,0,1]=4 90 B7R0.4 CCO/C=C/C(=O)O CDS016341 [2,0,0,0,0,0|1,0,1]=4 91 B7R0.4 CCOCCC(=N)N PH016244 [2,0,0,0,0,0|2,0,0]=4 92 B7R0.4 CCOCCC(=O)O S448745 [2,0,0,0,0,0|1,0,0]=3 93 B7R0.4 COCCCC(=O)O CDS021485 [2,0,0,0,0,0|1,0,1]=4 94 B7R0.6 CN(C)CCC(=O)O CDS000423 [2,0,0,0,0,0|2,0,0]=4 95 B7R0.6 CN(C)CCC(=O)O CDS013778 [2,0,0,0,0,0|2,0,0]=4 96 B7R0.6 CS(=O)CCS(=O)C PH008108 [2,0,0,0,0,0|2,0,0]=4 97 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [2,0,0,0,0,0|2,0,0]=4 98 B7R0.6 NC(=O)NCC(=O)O L100056 [2,0,0,0,0,0|2,0,0]=4 99 B7R0.6 O=C(O)CCC(=O)O S427594 [2,0,0,0,0,0|1,0,0]=3 100 B9R0.5 C=CCONC(=O)OCC T300969 [1,1,0,0,0,0|1,0,1]=4 101 B9R0.5 CCCCCC(=O)CCC S411825 [1,1,0,0,0,0|1,0,1]=4 102 B9R0.5 CCCCNC(=O)CCC EME00389 [1,1,0,0,0,0|1,0,1]=4 103 B9R0.5 CCCCNC(=O)NCC S802077 [1,1,0,0,0,0|1,0,1]=4 104 B9R0.5 CCCCNC(=O)OCC S406988 [1,1,0,0,0,0|0,0,1]=3 105 B9R0.5 CCNC(=O)NCCOC S804746 [1,1,0,0,0,0|2,0,0]=4 106 B9R0.5 CCOC(=O)CCCCI S677175 [1,1,0,0,0,0|0,0,1]=3 107 B9R0.5 CCOC(=O)CCCCN CDS023812 [1,1,0,0,0,0|0,0,1]=3 108 B9R0.5 CCOC(=O)CCN=C=S CDS000897 [1,1,0,0,0,0|0,1,1]=4 109 B9R0.5 CCOC(=O)NCCCBr PH001320 [1,1,0,0,0,0|1,0,1]=4 110 B9R0.5 [C-]#[N+]CCCC(=O)OCC PH015035 [1,1,0,0,0,0|0,0,2]=4 111 B9R0.8 CCCCC(=O)C(C)CC S431486 [1,1,0,0,0,0|1,0,1]=4 112 B9R0.34 C#C[C@@H](N)CC(=O)OCC PH016355 [1,1,0,0,0,0|0,0,2]=4 113 B9R0.35 CCCC(=O)C(O)CCC S705500 [1,1,0,0,0,0|1,0,1]=4 114 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [1,1,0,0,0,0|0,0,1]=3 115 B9R0.35 CCOC(=O)C(C)N=C=O PH010972 [1,1,0,0,0,0|1,0,1]=4 116 B9R0.2 CCCNOCCC(=O)C S581321 [1,1,0,0,0,0|2,0,0]=4 117 B9R0.7 CC(=O)NCC(=O)N(C)C EME00400 [1,1,0,0,0,0|2,0,0]=4 118 B9R0.7 CC(Br)C(=O)NCC(=O)O S342742 [1,1,0,0,0,0|2,0,0]=4 119 B9R0.7 CC(C)C(=O)NCC(=O)O CDS012058 [1,1,0,0,0,0|2,0,0]=4 120 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [1,1,0,0,0,0|1,0,1]=4 121 B9R0.7 CN(C)C(=O)CCC(=O)O PH010983 [1,1,0,0,0,0|2,0,0]=4 122 B9R0.21 COC(=O)CCS(=O)(=O)Cl CDS012396 [1,1,0,0,0,0|2,0,0]=4 123 B9R0.21 COC(=O)CCS(=O)(=O)N PH010251 [1,1,0,0,0,0|2,0,0]=4 124 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [1,1,0,0,0,0|1,0,1]=4 125 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [1,1,0,0,0,0|1,0,0]=3 126 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [1,1,0,0,0,0|1,0,0]=3 127 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [1,1,0,0,0,0|1,0,1]=4 128 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [1,1,0,0,0,0|2,0,0]=4 129 B9R0.23 [C@@H](C)(NC(=O)C)C(=O)OC S933279 [1,1,0,0,0,0|1,0,0]=3 130 B9R0.24 CCC(=O)NNC(=O)CC S889598 [1,1,0,0,0,0|2,0,0]=4 131 B9R0.24 CNC(=O)CCC(=O)NC S374857 [1,1,0,0,0,0|1,0,0]=3 132 B9R0.24 COC(=O)CNC(=O)CN R701602 [1,1,0,0,0,0|1,0,0]=3 133 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [1,1,0,0,0,0|1,0,1]=4 134 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [1,1,0,0,0,0|1,0,1]=4 135 B9R0.6 CCOC(=O)C(Br)C(C)Br S361623 [0,1,0,0,1,0|1,0,1]=4 136 B9R0.6 CCOC(=O)C(Br)C(C)C CDS001494 [0,1,0,0,1,0|1,0,1]=4 137 B9R0.44 CCOC(=O)CC(C)(C)C S547093 [0,1,0,0,1,0|1,0,1]=4 138 B9R0.44 CCOC(=O)CS(=O)(=O)[O-] T176354 [0,1,0,0,1,0|2,0,0]=4 139 B9R0.53 C/C(=C/C(=O)OC(C)C)/N R276480 [0,1,0,0,1,0|1,0,1]=4 140 B11R0.1 CCOC(=O)CC(N)CC(C)C CBR01344 [0,1,0,0,0,1|1,0,1]=4 141 B11R0.1 CCOC(=O)NC(=O)CC(=O)C PH005185 [0,1,0,0,0,1|0,0,1]=3 142 B11R0.141 CCOC(=O)CSC(=S)C(=O)N S925799 [0,1,0,0,0,1|1,0,1]=4 143 B11R0.141 [C@H](N)(CSC(=O)NCC)C(=O)O S451924 [0,1,0,0,0,1|2,0,0]=4 144 B11R0.147 CCCOC(=S)SCCC(=O)O PH007126 [0,1,0,0,0,1|1,1,0]=4 145 B11R0.174 C(=C(\C)/CO)\CCC(=O)OCC T255688 [0,1,0,0,0,1|0,0,1]=3 146 B11R0.163 C=CCOC(=O)C[C@H](N)C(=O)O PH008818 [0,2,0,0,0,0|1,0,1]=4 147 B11R0.187 C/C=C(\C)/C(O)CC(=O)OCC S133906 [0,2,0,0,0,0|1,0,0]=3 148 B11R0.146 CCCC(CCC(=O)C)[N+](=O)[O-] S919284 [0,2,0,0,0,0|1,0,1]=4 149 B11R0.240 CCOC(=O)C(C)(C)C[N+](=O)[O-] S918431 [0,2,0,0,0,0|2,0,0]=4 150 B11R0.171 CCN(CC)C(=O)CCC(=O)C PH008731 [0,2,0,0,0,0|1,0,0]=3 151 B11R0.171 CCN(CC)C(=O)CCC(=O)O PH009964 [0,2,0,0,0,0|2,0,0]=4 152 B11R0.46 CCCCCC(=O)CCC(=O)O T330051 [0,2,0,0,0,0|2,0,0]=4 153 B11R0.46 NCCCNC(=O)CCC(=O)O PH010609 [0,2,0,0,0,0|2,0,0]=4 154 B11R0.85 CN(C)CCC(=O)CCC(=O)O S936413 [0,2,0,0,0,0|2,0,0]=4 155 B9R1.33 C=CCC1CCOC1=O T230685 [1,0,0,1,0,0|0,0,1]=3 156 B9R1.49 CN1CCNC(=O)CC1 T298867 [1,0,0,1,0,0|2,0,0]=4 157 B9R1.183 CCOC(=O)C1CC1C R425907 [1,0,0,1,0,0|0,0,1]=3 158 B9R1.183 CCOC(=O)C1OC1C S462349 [1,0,0,1,0,0|1,0,1]=4 159 B9R1.6 CC(=O)C1CCCCC1 PH000084 [1,0,0,1,0,0|1,0,1]=4 160 B9R1.6 CC(=O)C1CCCNC1 CBR02306 [1,0,0,1,0,0|2,0,0]=4 161 B9R1.6 O=C(Cl)C1CC=CCC1 PH015122 [1,0,0,1,0,0|2,0,0]=4 162 B9R1.6 O=C(Cl)C1CCOCC1 CDS016614 [1,0,0,1,0,0|1,0,1]=4 163 B9R1.6 O=C(Cl)C1CCOCC1 SYX00374 [1,0,0,1,0,0|1,0,1]=4 164 B9R1.13 CC(=O)CC1CCCC1 L162353 [1,0,0,1,0,0|1,0,1]=4 165 B9R1.10 O=C1CCS(=O)(=O)CC1 SYX00405 [1,0,0,1,0,0|2,0,0]=4 166 B9R1.35 C=C(Br)C1COC(=O)C1 T254126 [1,0,0,1,0,0|1,0,1]=4 167 B9R1.185 CCC(=O)C1CC1(C)C CDS023554 [1,0,0,1,0,0|1,0,1]=4 168 B9R1.34 N1C(=O)NC(=O)CC1C S533564 [0,0,0,1,1,0|2,0,0]=4 169 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,0,0,1,1,0|1,0,0]=3 170 B11R1.15 CCOC(=O)C1=NNC(=O)C1 PH000060 [0,0,0,1,0,1|1,0,1]=4 171 B11R1.15 CCOC(=O)[C@@H]1CSC(=O)N1 R751480 [0,0,0,1,0,1|1,0,0]=3 172 B11R1.90 O=C(O)CCN1CCCC1=O CBR01629 [0,0,0,1,0,1|2,0,0]=4 173 B11R1.157 O=C(O)CC1CCCC(=O)C1 PH018197 [0,0,0,1,0,1|2,0,0]=4 174 B11R1.157 O=C(O)CN1CCNC(=O)C1 CBR00238 [0,0,0,1,0,1|2,0,0]=4 175 B11R1.313 CC(=O)CC1CCC(C1=O)C T214094 [0,1,0,1,0,0|1,0,0]=3 176 B11R1.489 CC1(OC(=O)CC1C(=O)O)C S462535 [0,1,0,1,0,0|1,0,0]=3 177 B11R1.228 COC(=O)CC1CCCC1=O T177318 [0,1,0,1,0,0|1,0,0]=3 178 B11R2.47 CC1=CC2CCC1CC2=O T233137 [0,0,0,2,0,0|2,0,0]=4 179 B11R2.66 [C@H]12C=C(C[C@H]1C(=O)CC2)C T227854 [0,0,0,2,0,0|2,0,0]=4 180 B7R0.2 CNC(=O)NC(=O)C S411868 [1,0,0,0,1,0|2,0,0]=4 181 B7R0.2 COC(=O)/C=C(/C)\N S613886 [1,0,0,0,1,0|1,0,1]=4 182 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [1,0,0,0,1,0|0,0,2]=4 183 B7R0.2 COC(=O)CC(=O)O CDS001491 [1,0,0,0,1,0|1,0,0]=3 184 B7R0.2 COC(=O)CC(C)Cl S559458 [1,0,0,0,1,0|1,0,1]=4 185 B7R0.2 COC(=O)NC(=O)N S876178 [1,0,0,0,1,0|2,0,0]=4 186 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,0,0,0,2,0|1,0,1]=4 187 B7R0.5 CCOC(=O)N(C)C PH001938 [0,0,0,0,2,0|2,0,0]=4 188 B7R0.5 CCOC(=O)N(C)N PH007944 [0,0,0,0,2,0|2,0,0]=4 189 B11R0.176 CCCC(=O)OCCCC(=O)C R396044 [0,0,0,0,0,2|1,0,0]=3 190 B11R0.176 CCOC(=O)CSCCC(=O)C PH010101 [0,0,0,0,0,2|0,0,0]=2 191 B11R0.176 CCOC(=O)OCCCN(C)C S389528 [0,0,0,0,0,2|2,0,0]=4