0 B8R1.1 CCC1CCC(C1)C R289752 [0,0,0,0,0,0|2,0,1]=3 1 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,0,0,0,0,0|2,0,0]=2 2 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,0,0,0,0,0|2,0,0]=2 3 B8R1.1 CCN1CCC(C1)N CBR01844 [0,0,0,0,0,0|3,0,1]=4 4 B8R1.1 CN1CCC(C1)CBr CBR01706 [0,0,0,0,0,0|4,0,0]=4 5 B8R1.1 CN1CCC(C1)CCl CBR01971 [0,0,0,0,0,0|4,0,0]=4 6 B8R1.1 CNC1CCN(C1)C CDS000172 [0,0,0,0,0,0|4,0,0]=4 7 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,0,0,0,0,0|2,0,0]=2 8 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,0,0,0,0,0|3,0,0]=3 9 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,0,0,0,0,0|1,0,0]=1 10 B8R1.1 O=C1OCC(O1)CCl S416657 [0,0,0,0,0,0|2,0,0]=2 11 B7R1.1 BrCC1CCCC1 CDS005521 [1,0,0,0,0,0|2,0,1]=4 12 B7R1.1 BrCC1CCCO1 CDS001200 [1,0,0,0,0,0|1,0,1]=3 13 B7R1.1 CCC1C=CCC1 S416223 [1,0,0,0,0,0|1,0,0]=2 14 B7R1.1 CNC1CCCC1 CDS004583 [1,0,0,0,0,0|2,0,1]=4 15 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [1,0,0,0,0,0|3,0,0]=4 16 B7R1.1 CN[C@H]1CCNC1 CDS000053 [1,0,0,0,0,0|3,0,0]=4 17 B7R1.1 COC1C=CCC1 S702501 [1,0,0,0,0,0|2,0,0]=3 18 B7R1.1 COC1CCNC1 CDS009205 [1,0,0,0,0,0|3,0,0]=4 19 B7R1.1 ClCC1CCOC1 CDS022549 [1,0,0,0,0,0|3,0,0]=4 20 B7R1.1 NCC1CCCC1 SYX00193 [1,0,0,0,0,0|2,0,1]=4 21 B7R1.1 NCC1CCNC1 CDS009628 [1,0,0,0,0,0|3,0,0]=4 22 B7R1.1 O=CC1CCCO1 CDS005466 [1,0,0,0,0,0|1,0,2]=4 23 B7R1.1 OCC1CCCN1 CDS000339 [1,0,0,0,0,0|2,0,1]=4 24 B7R1.2 CC1CCC(N1)C S652032 [1,0,0,0,0,0|2,0,1]=4 25 B7R1.2 CC1CNC(=S)S1 S920002 [1,0,0,0,0,0|1,2,0]=4 26 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,0,0,0|2,0,0]=3 27 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,0,0,0|2,0,0]=3 28 B7R1.2 CC1COS(=O)O1 S409928 [1,0,0,0,0,0|2,0,0]=3 29 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,0,0,0|1,0,0]=2 30 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [1,0,0,0,0,0|2,0,1]=4 31 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,0,0,0|2,0,0]=3 32 B7R1.2 O=C1C=C(CC1)Cl PH014653 [1,0,0,0,0,0|2,0,1]=4 33 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,0,0,0|3,0,0]=4 34 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,0,0,0|3,0,0]=4 35 B7R1.2 OC1CCC(O1)O S806188 [1,0,0,0,0,0|1,0,2]=4 36 B9R1.22 CCC1CC(=O)NN1C PH013333 [0,1,0,0,0,0|3,0,0]=4 37 B9R1.23 CN1CC(CC1=O)CN CBR00012 [0,1,0,0,0,0|3,0,0]=4 38 B9R1.125 CC1(CCC(=O)N1)C#N PH001391 [0,1,0,0,0,0|2,0,1]=4 39 B9R1.125 CC1(COC(=O)N1)CO S756229 [0,1,0,0,0,0|3,0,0]=4 40 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,1,0,0,0,0|1,0,0]=2 41 B9R1.132 COC1CCC(=C1Br)C T272337 [0,1,0,0,0,0|3,0,0]=4 42 B9R1.133 CNC1CCS(=O)(=O)C1 R523976 [0,1,0,0,0,0|3,0,0]=4 43 B9R1.133 COC1CCS(=O)(=O)C1 PH003012 [0,1,0,0,0,0|3,0,0]=4 44 B9R1.133 O=S1(=O)CCC(C1)CO CBR01811 [0,1,0,0,0,0|3,0,0]=4 45 B9R1.133 O=S1(=O)CCC(N1)CO PH018393 [0,1,0,0,0,0|3,0,0]=4 46 B9R1.133 O=S1(=O)CC[C@@H](N1)CO PH018887 [0,1,0,0,0,0|3,0,0]=4 47 B9R1.133 O=S1(=O)CC[C@H](N1)CO PH018886 [0,1,0,0,0,0|3,0,0]=4 48 B7R0.2 C=CC(C)OC(=O)C S413755 [0,0,1,0,0,0|0,0,2]=3 49 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,0,1,0,0,0|2,0,1]=4 50 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,0,1,0,0,0|2,0,0]=3 51 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,0,1,0,0,0|3,0,0]=4 52 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,0,1,0,0,0|2,0,0]=3 53 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,0,1,0,0,0|3,0,0]=4 54 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,0,1,0,0,0|3,0,0]=4 55 B7R0.3 C=C(CC)CCCC CDS000215 [0,0,1,0,0,0|2,0,0]=3 56 B7R0.3 C=CCCC(O)CC PH011335 [0,0,1,0,0,0|1,0,0]=2 57 B7R0.3 C=CCOC(=O)CBr PH008698 [0,0,1,0,0,0|1,0,2]=4 58 B7R0.3 C=CCSC(C)CC S366307 [0,0,1,0,0,0|3,0,0]=4 59 B7R0.3 CCC#CC(=O)OC T242845 [0,0,1,0,0,0|2,0,1]=4 60 B7R0.3 CCCCC(N)CC CDS021471 [0,0,1,0,0,0|2,0,1]=4 61 B7R0.3 CCCNC(=O)CCl OTV000047 [0,0,1,0,0,0|2,0,0]=3 62 B7R0.3 CCCNC(=S)NC S512176 [0,0,1,0,0,0|2,1,0]=4 63 B7R0.3 CCCOC(=O)CBr PH011324 [0,0,1,0,0,0|1,0,0]=2 64 B7R0.3 CCCOC(=O)CCl S431443 [0,0,1,0,0,0|1,0,0]=2 65 B7R0.3 CCCOC(=O)CN PH019063 [0,0,1,0,0,0|1,0,0]=2 66 B7R0.3 CCCSC(C)CC S570672 [0,0,1,0,0,0|1,1,1]=4 67 B7R0.3 CCOCC(=O)OC EME00071 [0,0,1,0,0,0|3,0,0]=4 68 B7R0.3 CCSCS(=O)CC S697834 [0,0,1,0,0,0|3,0,0]=4 69 B7R0.3 CNC(=O)OCCCl L163082 [0,0,1,0,0,0|2,0,0]=3 70 B7R0.3 CNC(=O)OCCO S392650 [0,0,1,0,0,0|2,0,0]=3 71 B7R0.3 CNCCC(=O)NC CBR01261 [0,0,1,0,0,0|3,0,0]=4 72 B7R0.3 NNC(=O)OCCO S749680 [0,0,1,0,0,0|3,0,0]=4 73 B7R0.4 C=C(Br)CCCCBr S881252 [0,0,1,0,0,0|3,0,0]=4 74 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,0,1,0,0,0|0,0,3]=4 75 B7R0.4 C=CCOCC(=O)O CDS023318 [0,0,1,0,0,0|1,0,2]=4 76 B7R0.4 CC(=O)NCCCO OTV000276 [0,0,1,0,0,0|3,0,0]=4 77 B7R0.4 CC(=O)OCCCS S786683 [0,0,1,0,0,0|3,0,0]=4 78 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,0,1,0,0,0|1,0,2]=4 79 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,0,1,0,0,0|1,0,2]=4 80 B7R0.4 CCCCCC(=N)N CBR01197 [0,0,1,0,0,0|2,0,0]=3 81 B7R0.4 CCCCCC(C)Cl CDS000285 [0,0,1,0,0,0|2,0,1]=4 82 B7R0.4 CCCCNC(=O)C CDS013581 [0,0,1,0,0,0|2,0,0]=3 83 B7R0.4 CCCCNC(=S)N S565970 [0,0,1,0,0,0|2,1,0]=4 84 B7R0.4 CCCCSC(=N)N S500534 [0,0,1,0,0,0|3,0,0]=4 85 B7R0.4 CCCCSC(=N)N S557153 [0,0,1,0,0,0|3,0,0]=4 86 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,0,1,0,0,0|2,0,1]=4 87 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,0,1,0,0,0|1,0,2]=4 88 B7R0.4 CCOCCC(=N)N PH016244 [0,0,1,0,0,0|3,0,0]=4 89 B7R0.4 CCOCCC(=O)O S448745 [0,0,1,0,0,0|1,0,0]=2 90 B7R0.4 CNCCCC(=O)O PH006886 [0,0,1,0,0,0|1,0,0]=2 91 B7R0.4 COCCCC(=O)O CDS021485 [0,0,1,0,0,0|1,0,0]=2 92 B7R0.4 COCCCC(C)O S671169 [0,0,1,0,0,0|2,0,1]=4 93 B7R0.4 CSCCCC(=O)O OTV000795 [0,0,1,0,0,0|1,0,0]=2 94 B7R0.4 CSCCOC(=O)C S375721 [0,0,1,0,0,0|3,0,0]=4 95 B7R0.4 N#CCCCC(=O)O CDS007802 [0,0,1,0,0,0|1,0,1]=3 96 B7R0.4 N#CCSCC(=O)O EME00129 [0,0,1,0,0,0|2,0,1]=4 97 B7R0.4 NC(=O)CCCCO S441481 [0,0,1,0,0,0|2,0,0]=3 98 B7R0.4 NC(=O)COCCO S449792 [0,0,1,0,0,0|3,0,0]=4 99 B7R0.4 NCCNCC(=O)O CDS000144 [0,0,1,0,0,0|2,0,0]=3 100 B7R0.4 NCCOCC(=O)O T160229 [0,0,1,0,0,0|2,0,0]=3 101 B7R0.12 CCC(CC)N=C=O CDS019809 [0,0,1,0,0,0|1,0,1]=3 102 B7R0.12 CCOC(CC)CN CBR01063 [0,0,1,0,0,0|2,0,1]=4 103 B9R2.20 O=C1C=CC2C1CC2 T178160 [0,0,0,1,0,0|1,0,2]=4 104 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [0,0,0,1,0,0|1,0,0]=2 105 B9R2.39 C=C1CC2CCC1C2 R229288 [0,0,0,1,0,0|2,0,0]=3 106 B9R2.39 O=C1CC2C=CC1C2 T227005 [0,0,0,1,0,0|1,0,2]=4 107 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,1,0,0|1,0,1]=3 108 B9R2.68 C1C[C@@H]2CNC[C@H]1O2 CDS019254 [0,0,0,1,0,0|2,0,1]=4 109 B9R2.68 [C@@H]12CC[C@@H](O1)CNC2 CDS010649 [0,0,0,1,0,0|2,0,1]=4 110 B9R1.1 CCC1CCC(CC1)N CDS002619 [0,0,0,0,0,1|2,0,1]=4 111 B9R1.1 CCC1CCC(CC1)O S504939 [0,0,0,0,0,1|1,0,2]=4 112 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,0,0,0,0,1|1,0,2]=4 113 B9R1.1 COC1CC=C(CC1)C T196010 [0,0,0,0,0,1|3,0,0]=4 114 B9R1.1 N#CC1CCC(=O)CC1 CDS023626 [0,0,0,0,0,1|2,0,1]=4 115 B9R1.1 N1CC(CCC1C)CC S361844 [0,0,0,0,0,1|2,0,1]=4 116 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,0,0,0,0,1|2,0,0]=3 117 B9R1.2 C=CC1CCCC(=O)O1 T220795 [0,0,0,0,0,1|0,0,2]=3 118 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,0,0,0,0,1|1,0,0]=2 119 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,0,0,0,0,1|2,0,1]=4 120 B6R0.1 C(=O)CC(C)OC T278319 [1,0,1,0,0,0|2,0,0]=4 121 B6R0.1 C/C=C/[C@H](C)CC R289493 [1,0,1,0,0,0|1,0,0]=3 122 B6R0.1 C/C=C\C(C)CC R289485 [1,0,1,0,0,0|1,0,0]=3 123 B6R0.1 CC/C=C(\C)/CC R289574 [1,0,1,0,0,0|1,0,1]=4 124 B6R0.1 CC/C=C(\C)/CC R289582 [1,0,1,0,0,0|1,0,1]=4 125 B6R0.1 CCC(=O)COC CDS024044 [1,0,1,0,0,0|1,0,0]=3 126 B6R0.1 CCC(=O)OCS PH000959 [1,0,1,0,0,0|1,0,0]=3 127 B6R0.1 CCC(C)CCN CBR00385 [1,0,1,0,0,0|2,0,0]=4 128 B6R0.1 CCC(C)NC=O S620394 [1,0,1,0,0,0|1,0,0]=3 129 B6R0.1 CCCC(N)CC CBR01120 [1,0,1,0,0,0|1,0,1]=4 130 B6R0.1 CCNC(=O)CBr CBR01984 [1,0,1,0,0,0|2,0,0]=4 131 B6R0.1 CCNC(=O)CCl TMT00299 [1,0,1,0,0,0|2,0,0]=4 132 B6R0.1 CCNC(C)CC CBR00870 [1,0,1,0,0,0|1,0,1]=4 133 B6R0.1 CCOC(=O)NC PH010865 [1,0,1,0,0,0|1,0,0]=3 134 B6R0.1 CCOC(=O)N[O-] S859273 [1,0,1,0,0,0|2,0,0]=4 135 B6R0.1 CCSC(=O)CC CDS001498 [1,0,1,0,0,0|0,1,0]=3 136 B6R0.1 CNCC(=O)NC CBR00235 [1,0,1,0,0,0|2,0,0]=4 137 B6R0.1 CNCC(=O)OC PH006931 [1,0,1,0,0,0|2,0,0]=4 138 B6R0.1 [Li]OC(=O)CCC S813958 [1,0,1,0,0,0|2,0,0]=4 139 B6R0.2 C=C(C)CC(C)C R289256 [1,0,1,0,0,0|2,0,0]=4 140 B6R0.2 CC(=CC(C)C)C R289302 [1,0,1,0,0,0|2,0,0]=4 141 B6R0.2 CC(=O)NC(C)C S378992 [1,0,1,0,0,0|1,0,0]=3 142 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,0,1,0,0,0|2,0,0]=4 143 B6R0.2 CC(C)OC(=S)N PH008713 [1,0,1,0,0,0|1,1,0]=4 144 B6R0.4 C=CCCC(C)C R289442 [1,0,1,0,0,0|2,0,0]=4 145 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,1,0,0,0|2,0,0]=4 146 B6R0.4 CC(=O)OCCS S363049 [1,0,1,0,0,0|1,0,0]=3 147 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,1,0,0,0|1,0,1]=4 148 B6R0.4 CCCC=C(C)C S419117 [1,0,1,0,0,0|2,0,0]=4 149 B6R0.4 CCCCC(=N)N PH017352 [1,0,1,0,0,0|2,0,0]=4 150 B6R0.4 CCCCC(=S)N PH000512 [1,0,1,0,0,0|1,1,0]=4 151 B6R0.4 CCCSC(=O)C CDS000298 [1,0,1,0,0,0|0,1,0]=3 152 B6R0.4 CCNCC(=O)N S877379 [1,0,1,0,0,0|2,0,0]=4 153 B6R0.4 CCNCC(=O)N S986194 [1,0,1,0,0,0|2,0,0]=4 154 B6R0.4 CCSCC(=O)C S614262 [1,0,1,0,0,0|2,0,0]=4 155 B6R0.4 CNCCC(=O)O CDS013939 [1,0,1,0,0,0|1,0,0]=3 156 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,1,0,0,0|2,0,0]=4 157 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,1,0,0,0|1,0,1]=4 158 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,1,0,0,0|2,0,0]=4 159 B6R0.4 O=C(O)CCCS CDS004545 [1,0,1,0,0,0|1,0,0]=3 160 B6R0.6 C=CCSCCC S357391 [1,0,1,0,0,0|2,0,0]=4 161 B6R0.6 CCCCCSC S357952 [1,0,1,0,0,0|2,0,0]=4 162 B6R0.6 CCCCNC=O S550981 [1,0,1,0,0,0|1,0,0]=3 163 B6R0.6 CCCNCCC R580155 [1,0,1,0,0,0|1,0,1]=4 164 B6R0.6 CCCSCCO S408859 [1,0,1,0,0,0|1,0,1]=4 165 B6R0.6 CCSCCCO PH017932 [1,0,1,0,0,0|1,0,1]=4 166 B6R0.6 COCCCC=O CDS022820 [1,0,1,0,0,0|1,0,0]=3 167 B6R0.6 COCCNC=O PH007296 [1,0,1,0,0,0|2,0,0]=4 168 B6R0.9 CCC(CC)CN CDS014133 [1,0,1,0,0,0|1,0,1]=4 169 B6R0.9 CCC(CC)NC CBR01265 [1,0,1,0,0,0|1,0,1]=4 170 B6R0.9 CCC(CN)OC CBR00912 [1,0,1,0,0,0|1,0,1]=4 171 B6R0.9 CCC(CN)OC CDS002072 [1,0,1,0,0,0|1,0,1]=4 172 B6R1.2 CC1CCNC1 CDS003772 [2,0,0,0,0,0|2,0,0]=4 173 B6R1.2 C[C@@H]1CCNC1 CDS006861 [2,0,0,0,0,0|2,0,0]=4 174 B6R1.2 C[C@H]1CCNC1 CDS009158 [2,0,0,0,0,0|2,0,0]=4 175 B6R1.2 O=C1NCCS1 CDS011623 [2,0,0,0,0,0|1,1,0]=4 176 B6R1.2 OC1CCCO1 CDS007077 [2,0,0,0,0,0|0,0,2]=4 177 B6R1.2 P1(=O)OCCO1 S428957 [2,0,0,0,0,0|2,0,0]=4 178 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,1,1,0,0,0|2,0,0]=4 179 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,1,1,0,0,0|2,0,0]=4 180 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,1,1,0,0,0|2,0,0]=4 181 B8R0.16 CC(=O)OC(CCl)CCl PH007003 [0,1,1,0,0,0|1,0,0]=3 182 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,1,1,0,0,0|1,0,0]=3 183 B8R0.19 CCC(C)NC(=O)NC S724750 [0,1,1,0,0,0|1,0,0]=3 184 B8R0.23 CC(=O)ON(C)C(=O)C S295159 [0,1,1,0,0,0|1,0,1]=4 185 B8R0.34 C=C(C)CC(C)(O)CC S433195 [0,1,1,0,0,0|2,0,0]=4 186 B8R0.34 CCC(C)(C)OC(=O)C S851981 [0,1,1,0,0,0|0,0,0]=2 187 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,1,1,0,0,0|2,0,0]=4 188 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,1,1,0,0,0|2,0,0]=4 189 B8R0.1 CC=CC(=O)NCCC T173770 [0,1,1,0,0,0|1,0,1]=4 190 B8R0.1 CCCC(O)CCCO S838322 [0,1,1,0,0,0|0,0,2]=4 191 B8R0.1 CCCCC(=O)CCC S456489 [0,1,1,0,0,0|1,0,0]=3 192 B8R0.1 CCCNC(=O)NCC S805858 [0,1,1,0,0,0|1,0,0]=3 193 B8R0.1 CCCNC(=O)OCC S361909 [0,1,1,0,0,0|1,0,0]=3 194 B8R0.1 CCOC(=O)CCOC CDS025273 [0,1,1,0,0,0|2,0,0]=4 195 B8R0.1 CCOC(=O)NCCO S391980 [0,1,1,0,0,0|2,0,0]=4 196 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,1,0,0,0|1,0,0]=3 197 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,1,1,0,0,0|2,0,0]=4 198 B8R0.6 C=CC(=O)OCCCC S444715 [0,1,1,0,0,0|0,0,2]=4 199 B8R0.6 C=CCOCC(O)CCl S553174 [0,1,1,0,0,0|2,0,0]=4 200 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,1,1,0,0,0|2,0,0]=4 201 B8R0.6 CCCCCC(=O)SC CDS010601 [0,1,1,0,0,0|2,0,0]=4 202 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,1,1,0,0,0|2,0,0]=4 203 B8R0.6 CCCCNC(=O)OC S352683 [0,1,1,0,0,0|2,0,0]=4 204 B8R0.6 CCCCOC(=O)CCl S431451 [0,1,1,0,0,0|1,0,0]=3 205 B8R0.6 CCCCOC(=O)CS S436992 [0,1,1,0,0,0|1,0,0]=3 206 B8R0.6 CCOCCC(=O)OC PH000125 [0,1,1,0,0,0|2,0,0]=4 207 B8R0.6 CCOCCC(O)CC S347981 [0,1,1,0,0,0|1,0,1]=4 208 B8R0.6 CCSCCC(=O)OC S365688 [0,1,1,0,0,0|2,0,0]=4 209 B8R0.6 O=CCCCC(O)C=O PH009970 [0,1,1,0,0,0|1,0,1]=4 210 B8R0.8 C=CCCC(O)C(=C)C S885347 [0,1,1,0,0,0|1,0,1]=4 211 B8R0.8 CCCCC(=O)N(C)C S939811 [0,1,1,0,0,0|2,0,0]=4 212 B8R0.8 COCCC(=O)C(C)C CDS024032 [0,1,1,0,0,0|2,0,0]=4 213 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,1,1,0,0,0|0,0,2]=4 214 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,1,0,0,0|2,0,0]=4 215 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,1,0,0,0|2,0,0]=4 216 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,1,0,0,0|0,0,2]=4 217 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,1,0,0,0|1,0,1]=4 218 B8R0.25 CCCCC(C)(O)CC S433217 [0,1,1,0,0,0|1,0,1]=4 219 B8R0.25 CCCCS(=O)(=O)CC S775738 [0,1,1,0,0,0|2,0,0]=4 220 B8R0.7 C=CCOCCC(=O)O CDS000343 [0,1,1,0,0,0|0,0,2]=4 221 B8R0.7 CC(=O)NCCCCN CDS021099 [0,1,1,0,0,0|2,0,0]=4 222 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [0,1,1,0,0,0|0,0,1]=3 223 B8R0.7 CCCCCOC(=O)Cl CDS000346 [0,1,1,0,0,0|1,0,0]=3 224 B8R0.7 CCCCOCC(=O)O CDS008145 [0,1,1,0,0,0|0,0,0]=2 225 B8R0.7 CCCC[Hg]OC(=O)C S814512 [0,1,1,0,0,0|2,0,0]=4 226 B8R0.7 CCCNCCC(=O)O OTV000481 [0,1,1,0,0,0|0,0,0]=2 227 B8R0.7 CCSCCCC(=O)O PH008798 [0,1,1,0,0,0|0,0,0]=2 228 B8R0.7 N#CCCNCC(=O)O R436143 [0,1,1,0,0,0|1,0,1]=4 229 B8R0.7 NC(=O)CCCCCBr CDS003086 [0,1,1,0,0,0|1,0,0]=3 230 B8R0.7 NCCCCCC(=O)N CDS015235 [0,1,1,0,0,0|1,0,0]=3 231 B8R0.7 NCCSCCC(=O)O PH011733 [0,1,1,0,0,0|1,0,0]=3 232 B8R0.7 O=C(O)CCNCCO S888699 [0,1,1,0,0,0|1,0,0]=3 233 B8R0.7 O=C(O)CCOCCO CDS021155 [0,1,1,0,0,0|1,0,0]=3 234 B8R0.21 CCCCCC(C)(C)O S431567 [0,1,1,0,0,0|1,0,1]=4 235 B8R0.21 CCCCCS(=O)(=O)O PH018433 [0,1,1,0,0,0|1,0,0]=3 236 B8R0.21 CCCCNS(=O)(=O)O R159344 [0,1,1,0,0,0|2,0,0]=4 237 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,1,1,0,0,0|1,0,1]=4 238 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,1,1,0,0,0|1,0,0]=3 239 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,1,1,0,0,0|2,0,0]=4 240 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,1,1,0,0,0|2,0,0]=4 241 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,1,1,0,0,0|0,0,0]=2 242 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,1,1,0,0,0|1,0,0]=3 243 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,1,1,0,0,0|2,0,0]=4 244 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,1,1,0,0,0|1,0,1]=4 245 B8R0.31 C=CCC(O)(CC)CC S417378 [0,1,1,0,0,0|2,0,0]=4 246 B8R1.7 CC(C)C1CCCC1 R289671 [1,1,0,0,0,0|1,0,1]=4 247 B8R1.8 CCCC1C=CCC1 R289795 [1,1,0,0,0,0|1,0,0]=3 248 B8R1.8 CCCC1OCCO1 S364665 [1,1,0,0,0,0|1,0,1]=4 249 B8R1.8 CCNC1CCCC1 CBR00868 [1,1,0,0,0,0|1,0,1]=4 250 B8R1.8 CCOC1CCNC1 CDS023169 [1,1,0,0,0,0|2,0,0]=4 251 B8R1.8 CNCC1CCOC1 CBR01975 [1,1,0,0,0,0|2,0,0]=4 252 B8R1.8 NCCC1CCCC1 CDS008185 [1,1,0,0,0,0|1,0,1]=4 253 B8R1.8 NCCC1CCCC1 T175072 [1,1,0,0,0,0|1,0,1]=4 254 B8R1.8 [C-]#[N+]CC1CCCO1 PH015408 [1,1,0,0,0,0|0,0,2]=4 255 B8R1.11 CCC1CCNC1=O CBR01663 [1,1,0,0,0,0|2,0,0]=4 256 B8R1.18 CC1CC(C(=O)O1)C S327565 [1,1,0,0,0,0|0,0,0]=2 257 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [1,1,0,0,0,0|0,0,0]=2 258 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [1,1,0,0,0,0|0,0,0]=2 259 B8R1.51 CC1(CNC(=O)O1)C T283703 [1,1,0,0,0,0|1,0,0]=3 260 B8R1.51 CC1(COC(=O)N1)C CBR01583 [1,1,0,0,0,0|2,0,0]=4 261 B10R1.1 C=CCC1C=CC(=O)CC1 T220426 [0,1,0,0,0,1|1,0,1]=4 262 B10R1.1 CCOC1CCC(=O)CC1 MNO000113 [0,1,0,0,0,1|1,0,0]=3 263 B10R1.13 CC(C)C1=CCC(=O)CC1 T203416 [0,1,0,0,0,1|1,0,1]=4 264 B10R1.13 CC(C)N1CCC(=O)CC1 S563617 [0,1,0,0,0,1|2,0,0]=4 265 B10R1.13 CC(C)[C@@H]1CCC(=O)OC1 T295736 [0,1,0,0,0,1|0,0,0]=2 266 B10R1.25 CCN1CCC(=O)NC1=O S932698 [0,1,0,0,0,1|2,0,0]=4 267 B10R1.176 CCC1CCC(=O)C(=O)C1 PH008686 [0,1,0,0,0,1|1,0,0]=3 268 B10R1.176 CN1CC(OCC1=O)CN PH018254 [0,1,0,0,0,1|2,0,0]=4 269 B10R1.473 CC1=COC(CC1)(C)CO S360945 [0,1,0,0,0,1|2,0,0]=4 270 B10R1.2 CCN1CCNC(=O)C1=O PH011088 [0,1,0,0,0,1|2,0,0]=4 271 B10R1.8 CCC1CC(=O)CC(=O)C1 CDS014187 [0,1,0,0,0,1|1,0,0]=3 272 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [0,1,0,0,0,1|0,0,0]=2 273 B10R1.113 CC(C)C1CCCC(=O)C1 S883786 [0,1,0,0,0,1|1,0,0]=3 274 B10R1.113 CC(C)[C@@H]1CCOC(=O)C1 T253251 [0,1,0,0,0,1|1,0,0]=3 275 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [0,2,0,0,0,0|1,0,1]=4 276 B10R1.16 C=CCCC1CCC(=O)C1 T221252 [0,2,0,0,0,0|1,0,0]=3 277 B10R1.94 CCCC1=C(C(=O)CC1)Br PH015992 [0,2,0,0,0,0|1,0,1]=4 278 B10R1.94 CCCC1=C(C(=O)CC1)O PH008317 [0,2,0,0,0,0|1,0,1]=4 279 B10R1.95 CCNC1CCS(=O)(=O)C1 CBR00799 [0,2,0,0,0,0|2,0,0]=4 280 B10R1.95 CC[NH2+]C1CCS(=O)(=O)C1 S62287 [0,2,0,0,0,0|2,0,0]=4 281 B10R1.95 O=S1(=O)CCC(C1)CCBr CBR01785 [0,2,0,0,0,0|2,0,0]=4 282 B10R1.131 CCCC1OC(=O)C(O1)C S397873 [0,2,0,0,0,0|1,0,0]=3 283 B10R1.131 CNCC1CC(=O)N(C1)C CBR01734 [0,2,0,0,0,0|2,0,0]=4 284 B10R1.444 CC1(CC(=O)OC1CO)C R160636 [0,2,0,0,0,0|1,0,0]=3 285 B10R1.55 CC(C)(C)C1=CC(=O)CC1 T214434 [0,2,0,0,0,0|1,0,1]=4 286 B10R1.55 CC(C)(C)C1NCC(=O)N1 PH009486 [0,2,0,0,0,0|2,0,0]=4 287 B8R1.4 CC1CCOC(O1)C S346918 [0,0,1,1,0,0|0,0,2]=4 288 B8R1.4 CC1CCOS(=O)O1 S359173 [0,0,1,1,0,0|2,0,0]=4 289 B8R1.34 NC(=O)OC1CSC1 T163708 [0,0,1,1,0,0|2,0,0]=4 290 B8R1.2 CCC1=NCCCS1 PH008217 [0,0,1,1,0,0|1,1,0]=4 291 B8R1.2 CCC1=NOCCO1 PH016313 [0,0,1,1,0,0|2,0,0]=4 292 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,1,1,0,0|1,0,0]=3 293 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,1,1,0,0|2,0,0]=4 294 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,0,1,1,0,0|1,0,1]=4 295 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,0,1,1,0,0|1,0,1]=4 296 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,1,1,0,0|0,0,0]=2 297 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,1,1,0,0|1,0,0]=3 298 B8R1.5 CC1SCCNC1=O R305707 [0,0,1,1,0,0|2,0,0]=4 299 B8R1.5 NC1CCCNC1=O CDS020148 [0,0,1,1,0,0|2,0,0]=4 300 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,0,1,1,0,0|2,0,0]=4 301 B8R1.22 CC1CCCCCO1 T168866 [0,0,1,1,0,0|1,0,1]=4 302 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,1,1,0,0|2,0,0]=4 303 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,1,1,0,0|2,0,0]=4 304 B8R1.22 OC1CCCCCO1 S866032 [0,0,1,1,0,0|0,0,2]=4 305 B8R1.38 COC(=O)C1CCC1 S851957 [0,0,1,1,0,0|2,0,0]=4 306 B8R1.19 CC1CCCS1(=O)=O S566659 [0,0,1,1,0,0|1,0,1]=4 307 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,0,1,1,0,0|0,0,2]=4 308 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [1,0,0,1,0,0|1,0,1]=4 309 B10R2.178 O=C1C=CC2CCC1C2 T188239 [0,0,0,1,0,1|1,0,0]=3 310 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,0,0,1,0,1|1,0,0]=3 311 B10R2.32 BrC1=C2CCCC2CC1 T219266 [0,1,0,1,0,0|2,0,0]=4 312 B10R2.32 O=C1CCC2N1C=CC2 PH015928 [0,1,0,1,0,0|1,0,1]=4 313 B10R2.32 [C@@H]12CCC[C@@H]1C(=O)CC2 T298077 [0,1,0,1,0,0|1,0,0]=3 314 B6R0.3 CC(CN)C(=O)O CDS014136 [0,0,1,0,1,0|2,0,0]=4 315 B6R0.3 CC(CS)C(=O)O CDS000283 [0,0,1,0,1,0|2,0,0]=4 316 B6R0.3 CCC(C)C(=O)N S799637 [0,0,1,0,1,0|1,0,0]=3 317 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,0,1,0,1,0|2,0,0]=4 318 B6R0.3 CCC(N)C(=O)N S784044 [0,0,1,0,1,0|2,0,0]=4 319 B6R0.3 CCC(O)C(=O)O CDS000492 [0,0,1,0,1,0|2,0,0]=4 320 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,0,1,0,1,0|2,0,0]=4 321 B6R0.3 CNC(C)C(=O)N CBR00065 [0,0,1,0,1,0|2,0,0]=4 322 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,0,1,0,1,0|2,0,0]=4 323 B6R1.6 NCC1CCC1 CDS009558 [1,0,0,0,1,0|1,0,1]=4 324 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,0,1,0|0,0,0]=2 325 B6R1.4 O=C1CCC1=O S869309 [1,0,0,0,1,0|1,0,1]=4 326 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,0,1,0|2,0,0]=4 327 B6R1.8 CCC1CC1N CDS012189 [0,0,0,0,2,0|1,0,1]=4