0 B8R1.4 CC1=CC=NC(=O)C1 S681601 [0,0,0,0,0,0|1,0,3]=4 1 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,0,0,0,0,0|0,0,2]=2 2 B8R1.4 CC1CC(CCN1)O CDS008819 [0,0,0,0,0,0|1,0,2]=3 3 B8R1.4 CC1CCCC(C1)N CDS007614 [0,0,0,0,0,0|1,0,1]=2 4 B8R1.4 CC1CCCC(C1)S CDS023316 [0,0,0,0,0,0|0,1,1]=2 5 B8R1.4 CC1CCOC(O1)C S346918 [0,0,0,0,0,0|3,0,1]=4 6 B8R1.4 CC1CCOS(=O)O1 S359173 [0,0,0,0,0,0|3,0,0]=3 7 B8R1.4 CC1COCC(N1)C CDS019404 [0,0,0,0,0,0|3,0,1]=4 8 B8R1.4 CC1CSCC(O1)C S347396 [0,0,0,0,0,0|3,0,1]=4 9 B8R1.4 CN1CCCC(C1)N CDS007772 [0,0,0,0,0,0|2,0,1]=3 10 B8R1.4 C[C@H]1CN(CCN1)C CDS008983 [0,0,0,0,0,0|3,0,0]=3 11 B8R1.4 N1C(CCCC1C)C S379425 [0,0,0,0,0,0|2,0,1]=3 12 B8R1.4 N1C(CCCC1C)C S379727 [0,0,0,0,0,0|2,0,1]=3 13 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,0,0,0,0|1,0,2]=3 14 B8R1.4 NC1=NC(=O)CCS1 PH012053 [0,0,0,0,0,0|3,0,1]=4 15 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,0,0,0,0,0|2,0,0]=2 16 B8R1.4 O=C1CNCC(=O)N1 CDS019497 [0,0,0,0,0,0|3,0,1]=4 17 B8R1.4 O=C1CSCC(=O)N1 R305316 [0,0,0,0,0,0|3,0,1]=4 18 B8R1.4 O=S1CCCS(=O)C1 L165794 [0,0,0,0,0,0|3,0,0]=3 19 B8R1.4 OC1C=C(CCC1)Br T262986 [0,0,0,0,0,0|2,0,1]=3 20 B7R1.3 BrC1CCSCC1 CBR02203 [1,0,0,0,0,0|2,0,1]=4 21 B7R1.3 CC1=CCCNC1 PHB00292 [1,0,0,0,0,0|1,0,2]=4 22 B7R1.3 CC1=CCNCC1 CBR01822 [1,0,0,0,0,0|2,0,1]=4 23 B7R1.3 CC1=NCCCN1 PH016717 [1,0,0,0,0,0|3,0,0]=4 24 B7R1.3 CC1=NCCCS1 PH000571 [1,0,0,0,0,0|3,0,0]=4 25 B7R1.3 CC1CNCCO1 CDS022716 [1,0,0,0,0,0|2,0,0]=3 26 B7R1.3 CC1NCCCS1 T149675 [1,0,0,0,0,0|2,0,1]=4 27 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,0,0,0|1,0,1]=3 28 B7R1.3 NC1CCCCC1 S512877 [1,0,0,0,0,0|1,0,1]=3 29 B7R1.3 NC1CCCCC1 S669822 [1,0,0,0,0,0|1,0,1]=3 30 B7R1.3 NC1CCCCC1 S926507 [1,0,0,0,0,0|1,0,1]=3 31 B7R1.3 NC1CCCOC1 CDS009128 [1,0,0,0,0,0|2,0,0]=3 32 B7R1.3 NC1CCOCC1 CDS006264 [1,0,0,0,0,0|2,0,1]=4 33 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,0,0,0|1,0,0]=2 34 B7R1.3 O=C1COCCN1 T160245 [1,0,0,0,0,0|2,0,0]=3 35 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,0,0,0|2,0,0]=3 36 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,0,0,0|2,0,0]=3 37 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,0,0,0|2,0,0]=3 38 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,0,0,0|2,0,0]=3 39 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,0,0,0|2,0,0]=3 40 B7R1.3 O=S1CCCSC1 S885002 [1,0,0,0,0,0|2,0,0]=3 41 B7R1.3 O=S1CCNCC1 CDS019871 [1,0,0,0,0,0|2,0,0]=3 42 B7R1.3 OC1CCCSC1 S461172 [1,0,0,0,0,0|2,0,0]=3 43 B7R1.3 SC1CCNCC1 PHB00269 [1,0,0,0,0,0|1,1,1]=4 44 B7R1.3 SC1CCOCC1 CDS023754 [1,0,0,0,0,0|1,1,1]=4 45 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [0,1,0,0,0,0|0,0,1]=2 46 B9R1.2 C=CC1CCCC(=O)O1 T220795 [0,1,0,0,0,0|1,0,1]=3 47 B9R1.2 CC1CCCC(C1)CBr CDS021385 [0,1,0,0,0,0|1,0,1]=3 48 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,1,0,0,0,0|2,0,0]=3 49 B9R1.2 CCN1CCCC(C1)Cl S443654 [0,1,0,0,0,0|2,0,1]=4 50 B9R1.2 CN1CCCC(C1)CBr CBR01438 [0,1,0,0,0,0|2,0,0]=3 51 B9R1.2 CN1CCNC(C1)CO CDS008722 [0,1,0,0,0,0|3,0,0]=4 52 B9R1.2 CN1CCOC(C1)CN CBR01836 [0,1,0,0,0,0|3,0,0]=4 53 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,1,0,0,0,0|0,0,2]=3 54 B9R1.3 CC1=C(CCCC1=O)Cl S884774 [0,1,0,0,0,0|1,0,2]=4 55 B9R1.3 CC1=C(CCCC1=O)O PH001252 [0,1,0,0,0,0|1,0,2]=4 56 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,1,0,0,0,0|1,0,2]=4 57 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,1,0,0,0,0|0,0,0]=1 58 B9R1.3 CC1CCCC(C1C)N PH010573 [0,1,0,0,0,0|1,0,1]=3 59 B9R1.3 CC1CCCC(C1N)C PH016106 [0,1,0,0,0,0|1,0,1]=3 60 B9R1.3 CC1OCCC(C1O)O PH008649 [0,1,0,0,0,0|1,0,2]=4 61 B9R1.3 O=C1CCCC(=O)C1Br PH009749 [0,1,0,0,0,0|1,0,1]=3 62 B9R1.3 O=C1CCCC(=O)N1Br S525502 [0,1,0,0,0,0|2,0,1]=4 63 B9R1.34 CC1CC(=O)CC(C1)C S419052 [0,1,0,0,0,0|0,0,0]=1 64 B9R1.34 C[C@@H]1C[C@@H](C[C@@H](C1)C)O PH019597 [0,1,0,0,0,0|0,0,2]=3 65 B9R1.34 N1C(=O)NC(=O)CC1C S533564 [0,1,0,0,0,0|2,0,1]=4 66 B9R1.66 CC1(CC(CCO1)N)C CDS009920 [0,1,0,0,0,0|2,0,1]=4 67 B9R1.66 CC1(CCCC(C1)O)C S480940 [0,1,0,0,0,0|0,0,2]=3 68 B9R1.66 CN1CCNC(C1)(C)C CBR00658 [0,1,0,0,0,0|3,0,0]=4 69 B9R1.66 O=C1CS(=O)(=O)CCN1 R299561 [0,1,0,0,0,0|3,0,0]=4 70 B9R1.69 CC1CC(CCC1O)O PH007017 [0,1,0,0,0,0|0,0,2]=3 71 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,1,0,0,0,0|1,0,2]=4 72 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,1,0,0,0,0|1,0,1]=3 73 B9R1.69 CC1CN(CCN1C)C S365289 [0,1,0,0,0,0|3,0,0]=4 74 B9R1.69 CN1CC(=O)NCC1=O PH008413 [0,1,0,0,0,0|2,0,1]=4 75 B9R1.69 C[C@H]1CN([C@H](CN1)C)C PH019511 [0,1,0,0,0,0|3,0,0]=4 76 B7R0.2 C=C(CO)CC(C)C T296279 [0,0,1,0,0,0|2,0,0]=3 77 B7R0.2 C=CC(C)OC(=O)C S413755 [0,0,1,0,0,0|1,0,2]=4 78 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,0,1,0,0,0|2,0,1]=4 79 B7R0.2 CC(C)CC(=O)C#N R260371 [0,0,1,0,0,0|1,0,1]=3 80 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,0,1,0,0,0|2,0,1]=4 81 B7R0.2 CC(C)OC(=O)CS S593931 [0,0,1,0,0,0|2,0,0]=3 82 B7R0.2 CC(C)OC(=O)NF PH009513 [0,0,1,0,0,0|3,0,0]=4 83 B7R0.2 CC(CCl)CN(C)C R276561 [0,0,1,0,0,0|3,0,0]=4 84 B7R0.2 CC(CN)CN(C)C CBR00154 [0,0,1,0,0,0|3,0,0]=4 85 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,0,1,0,0,0|1,0,0]=2 86 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,0,1,0,0,0|1,0,0]=2 87 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,0,1,0,0,0|2,0,0]=3 88 B7R0.2 CCC(O)CC(C)C S447455 [0,0,1,0,0,0|0,0,2]=3 89 B7R0.2 CCC(O)CC(C)O PH001987 [0,0,1,0,0,0|1,0,2]=4 90 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,0,1,0,0,0|1,0,0]=2 91 B7R0.2 CN(C)CC(=O)NN CDS000357 [0,0,1,0,0,0|3,0,0]=4 92 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,0,1,0,0,0|2,0,0]=3 93 B7R0.2 COC(=O)CC(C)Cl S559458 [0,0,1,0,0,0|2,0,0]=3 94 B7R0.2 COC(=O)NC(C)C PH006940 [0,0,1,0,0,0|2,0,0]=3 95 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,0,1,0,0,0|3,0,0]=4 96 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,0,1,0,0,0|3,0,0]=4 97 B7R0.4 C#CCOCC(=O)C S38874 [0,0,1,0,0,0|1,0,2]=4 98 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,0,1,0,0,0|2,0,1]=4 99 B7R0.4 C=C(Br)CCCCBr S881252 [0,0,1,0,0,0|2,0,1]=4 100 B7R0.4 C=CCCOC(=O)C S510343 [0,0,1,0,0,0|1,0,2]=4 101 B7R0.4 C=COCCN(C)C S441066 [0,0,1,0,0,0|3,0,0]=4 102 B7R0.4 C=CSCCN(C)C S339865 [0,0,1,0,0,0|3,0,0]=4 103 B7R0.4 CC(=O)NCCCO OTV000276 [0,0,1,0,0,0|2,0,0]=3 104 B7R0.4 CC(=O)OCCCS S786683 [0,0,1,0,0,0|2,0,0]=3 105 B7R0.4 CC(C)CNCCO CBR01428 [0,0,1,0,0,0|1,0,2]=4 106 B7R0.4 CC(C)CSCCO PH017930 [0,0,1,0,0,0|1,0,2]=4 107 B7R0.4 CC(C)OCCC#N S563188 [0,0,1,0,0,0|2,0,1]=4 108 B7R0.4 CC(C)OCCCO CBR02059 [0,0,1,0,0,0|1,0,2]=4 109 B7R0.4 CC(C)OCCNN PH019433 [0,0,1,0,0,0|3,0,0]=4 110 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,0,1,0,0,0|0,0,2]=3 111 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,0,1,0,0,0|1,0,2]=4 112 B7R0.4 CCCCCC(=N)N CBR01197 [0,0,1,0,0,0|2,0,0]=3 113 B7R0.4 CCCCCC(C)Cl CDS000285 [0,0,1,0,0,0|1,0,1]=3 114 B7R0.4 CCCCNC(=O)C CDS013581 [0,0,1,0,0,0|1,0,0]=2 115 B7R0.4 CCCCNC(=S)N S565970 [0,0,1,0,0,0|2,1,0]=4 116 B7R0.4 CCCCSC(=N)N S500534 [0,0,1,0,0,0|3,0,0]=4 117 B7R0.4 CCCCSC(=N)N S557153 [0,0,1,0,0,0|3,0,0]=4 118 B7R0.4 CCCCSC(C)C S570605 [0,0,1,0,0,0|2,0,1]=4 119 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,0,1,0,0,0|1,0,2]=4 120 B7R0.4 CCCSCC(C)C S547131 [0,0,1,0,0,0|2,0,1]=4 121 B7R0.4 CCOCCC(=N)N PH016244 [0,0,1,0,0,0|3,0,0]=4 122 B7R0.4 CCOCCC(=O)O S448745 [0,0,1,0,0,0|2,0,0]=3 123 B7R0.4 CN(C)CCCC#N S346624 [0,0,1,0,0,0|2,0,1]=4 124 B7R0.4 CN(C)CCCCN CDS013751 [0,0,1,0,0,0|2,0,1]=4 125 B7R0.4 CNCCCC(=O)O PH006886 [0,0,1,0,0,0|2,0,0]=3 126 B7R0.4 COCCCC(=O)O CDS021485 [0,0,1,0,0,0|2,0,0]=3 127 B7R0.4 COCCCC(C)O S671169 [0,0,1,0,0,0|1,0,2]=4 128 B7R0.4 COCCNC(C)C CDS000174 [0,0,1,0,0,0|3,0,0]=4 129 B7R0.4 CSCCCC(=O)O OTV000795 [0,0,1,0,0,0|2,0,0]=3 130 B7R0.4 CSCCOC(=O)C S375721 [0,0,1,0,0,0|2,0,0]=3 131 B7R0.4 N#CCCCC(=O)O CDS007802 [0,0,1,0,0,0|2,0,1]=4 132 B7R0.4 NC(=O)CCCCO S441481 [0,0,1,0,0,0|2,0,0]=3 133 B7R0.4 NC(=O)COCCO S449792 [0,0,1,0,0,0|3,0,0]=4 134 B7R0.4 NCCNCC(=O)O CDS000144 [0,0,1,0,0,0|3,0,0]=4 135 B7R0.4 NCCOCC(=O)O T160229 [0,0,1,0,0,0|3,0,0]=4 136 B7R0.7 C/C=C/C(O)CCC S417386 [0,0,1,0,0,0|2,0,1]=4 137 B7R0.7 C=CCC(O)CCC S350389 [0,0,1,0,0,0|2,0,0]=3 138 B7R0.7 CCCC(C)CC#N PH002982 [0,0,1,0,0,0|1,0,1]=3 139 B7R0.7 CCCC(Cl)CCC S563323 [0,0,1,0,0,0|1,0,1]=3 140 B7R0.7 CCCC(S)CCO CDS001520 [0,0,1,0,0,0|1,0,2]=4 141 B7R0.7 CCCS(=O)CCC S440973 [0,0,1,0,0,0|1,0,0]=2 142 B7R0.7 CCNC(=O)CC#N OTV000131 [0,0,1,0,0,0|2,0,1]=4 143 B7R0.7 CCOC(=O)CCI T255378 [0,0,1,0,0,0|2,0,0]=3 144 B7R0.7 CCOC(=O)CNC PH000310 [0,0,1,0,0,0|2,0,0]=3 145 B7R0.7 CCOC(=O)CNN CDS009912 [0,0,1,0,0,0|3,0,0]=4 146 B7R0.7 CCOC(=O)NNC PH007943 [0,0,1,0,0,0|3,0,0]=4 147 B7R0.7 CCOC(=O)NOC PH005154 [0,0,1,0,0,0|3,0,0]=4 148 B7R0.7 CCOC(C)CCO S322008 [0,0,1,0,0,0|1,0,2]=4 149 B7R0.7 CCOC(C)CNC CBR01487 [0,0,1,0,0,0|3,0,0]=4 150 B7R0.7 CCSC(=O)SCC S189634 [0,0,1,0,0,0|2,0,0]=3 151 B9R2.39 C=C1CC2CCC1C2 R229288 [0,0,0,1,0,0|1,0,0]=2 152 B9R2.39 O=C1CC2C=CC1C2 T227005 [0,0,0,1,0,0|0,0,2]=3 153 B9R2.39 [C@@H]12CCN(C1)C[C@H]2O PH007931 [0,0,0,1,0,0|1,0,2]=4 154 B9R2.39 [C@@H]12CN([C@@H](C1)CN2)C CDS013695 [0,0,0,1,0,0|3,0,0]=4 155 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,1,0,0|2,0,1]=4 156 B9R2.68 C1CN2CCC(C2)N1 CBR01721 [0,0,0,1,0,0|3,0,0]=4 157 B9R2.68 C1C[C@H]2CNC[C@@H]1C2 CBR01679 [0,0,0,1,0,0|2,0,1]=4 158 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,1,0,0|0,0,0]=1 159 B7R1.2 CC1CCC(N1)C S652032 [0,0,0,0,1,0|2,0,1]=4 160 B7R1.2 CC1CNC(=S)S1 S920002 [0,0,0,0,1,0|2,1,0]=4 161 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,0,1,0|1,0,0]=2 162 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,0,1,0|2,0,0]=3 163 B7R1.2 CC1COS(=O)O1 S409928 [0,0,0,0,1,0|3,0,0]=4 164 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,0,1,0|2,0,0]=3 165 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,0,0,0,1,0|2,0,1]=4 166 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,0,1,0|2,0,0]=3 167 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,0,1,0|1,0,2]=4 168 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,0,1,0|2,0,0]=3 169 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,0,1,0|2,0,0]=3 170 B7R1.4 CC1=C(CCC1)Br T256854 [0,0,0,0,1,0|1,0,1]=3 171 B7R1.4 CC1=CCCC1O T295310 [0,0,0,0,1,0|2,0,1]=4 172 B7R1.4 CC1CCCC1C R289701 [0,0,0,0,1,0|1,0,1]=3 173 B7R1.4 CC1CCCC1O CDS001174 [0,0,0,0,1,0|0,0,2]=3 174 B7R1.4 CN1CCN=C1N S897663 [0,0,0,0,1,0|3,0,0]=4 175 B7R1.4 CN1CCNC1=O CDS006142 [0,0,0,0,1,0|2,0,0]=3 176 B7R1.4 NC1CCOC1=O CDS012715 [0,0,0,0,1,0|2,0,0]=3 177 B7R1.4 NC1CCSC1=O S784036 [0,0,0,0,1,0|2,0,0]=3 178 B7R1.4 NN1CCOC1=O S462624 [0,0,0,0,1,0|3,0,0]=4 179 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,0,0,0,1,0|2,0,0]=3 180 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,0,0,0,1,0|2,0,0]=3 181 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,0,0,0,1,0|2,0,1]=4 182 B9R1.48 CC1=CCCCC(=C1)C T180785 [0,0,0,0,0,1|1,0,2]=4 183 B9R1.48 CC1CN(CCCN1)C CBR00656 [0,0,0,0,0,1|2,0,0]=3 184 B9R1.48 CC1CN(CCCN1)C PH019496 [0,0,0,0,0,1|2,0,0]=3 185 B9R1.49 C=C1CCCC(CC1)C T170666 [0,0,0,0,0,1|1,0,0]=2 186 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,0,0,0,0,1|1,0,0]=2 187 B9R1.49 CN1CCCN(CC1)C S347000 [0,0,0,0,0,1|3,0,0]=4 188 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,0,0,0,0,1|2,0,0]=3 189 B9R1.49 ClC1CCCC(CC1)Cl T170011 [0,0,0,0,0,1|2,0,1]=4 190 B6R0.1 C(=O)CC(C)OC T278319 [1,0,1,0,0,0|1,0,0]=3 191 B6R0.1 C/C=C/[C@H](C)CC R289493 [1,0,1,0,0,0|0,0,1]=3 192 B6R0.1 C/C=C\C(C)CC R289485 [1,0,1,0,0,0|0,0,1]=3 193 B6R0.1 CC(CO)CCN CDS000171 [1,0,1,0,0,0|1,0,1]=4 194 B6R0.1 CC/C=C(\C)/CC R289574 [1,0,1,0,0,0|1,0,1]=4 195 B6R0.1 CC/C=C(\C)/CC R289582 [1,0,1,0,0,0|1,0,1]=4 196 B6R0.1 CCC(=O)COC CDS024044 [1,0,1,0,0,0|1,0,0]=3 197 B6R0.1 CCC(=O)OCS PH000959 [1,0,1,0,0,0|2,0,0]=4 198 B6R0.1 CCC(C)CCN CBR00385 [1,0,1,0,0,0|1,0,1]=4 199 B6R0.1 CCC(C)NC=O S620394 [1,0,1,0,0,0|1,0,0]=3 200 B6R0.1 CCCC(C)NC PH018184 [1,0,1,0,0,0|1,0,1]=4 201 B6R0.1 CCCC(N)CC CBR01120 [1,0,1,0,0,0|1,0,1]=4 202 B6R0.1 CCNC(=O)CBr CBR01984 [1,0,1,0,0,0|2,0,0]=4 203 B6R0.1 CCNC(=O)CCl TMT00299 [1,0,1,0,0,0|2,0,0]=4 204 B6R0.1 CCNC(C)CC CBR00870 [1,0,1,0,0,0|1,0,1]=4 205 B6R0.1 CCOC(=O)NC PH010865 [1,0,1,0,0,0|2,0,0]=4 206 B6R0.1 CCSC(=O)CC CDS001498 [1,0,1,0,0,0|1,0,0]=3 207 B6R0.1 CC[C@H](N)COC PH019017 [1,0,1,0,0,0|2,0,0]=4 208 B6R0.1 CNCC(=O)NC CBR00235 [1,0,1,0,0,0|2,0,0]=4 209 B6R0.1 CNCC(=O)OC PH006931 [1,0,1,0,0,0|2,0,0]=4 210 B6R0.1 C[C@@H](CO)CCN CDS000036 [1,0,1,0,0,0|1,0,1]=4 211 B6R0.1 [Li]OC(=O)CCC S813958 [1,0,1,0,0,0|2,0,0]=4 212 B6R0.2 C=C(C)CC(C)C R289256 [1,0,1,0,0,0|1,0,0]=3 213 B6R0.2 CC(=CC(C)C)C R289302 [1,0,1,0,0,0|1,0,1]=4 214 B6R0.2 CC(=N)CC(=O)C S366234 [1,0,1,0,0,0|1,0,1]=4 215 B6R0.2 CC(=O)NC(C)C S378992 [1,0,1,0,0,0|1,0,0]=3 216 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,0,1,0,0,0|1,0,0]=3 217 B6R0.2 CC(Cl)CC(=O)O S419621 [1,0,1,0,0,0|2,0,0]=4 218 B6R0.2 CN(C)CC(=O)Cl CDS013657 [1,0,1,0,0,0|2,0,0]=4 219 B6R0.4 C=CCCC(C)C R289442 [1,0,1,0,0,0|0,0,1]=3 220 B6R0.4 C=CCNC(C)C CBR02371 [1,0,1,0,0,0|1,0,1]=4 221 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,1,0,0,0|2,0,0]=4 222 B6R0.4 CC(=O)OCCS S363049 [1,0,1,0,0,0|2,0,0]=4 223 B6R0.4 CC(C)OCCN CDS000373 [1,0,1,0,0,0|2,0,0]=4 224 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,1,0,0,0|0,0,2]=4 225 B6R0.4 CCCC=C(C)C S419117 [1,0,1,0,0,0|1,0,1]=4 226 B6R0.4 CCCCC(=N)N PH017352 [1,0,1,0,0,0|2,0,0]=4 227 B6R0.4 CCCCC(=S)N PH000512 [1,0,1,0,0,0|1,1,0]=4 228 B6R0.4 CCCSC(=O)C CDS000298 [1,0,1,0,0,0|1,0,0]=3 229 B6R0.4 CCCSC(C)C S570702 [1,0,1,0,0,0|1,0,1]=4 230 B6R0.4 CCNCC(=O)N S877379 [1,0,1,0,0,0|2,0,0]=4 231 B6R0.4 CCNCC(=O)N S986194 [1,0,1,0,0,0|2,0,0]=4 232 B6R0.4 CCSCC(=O)C S614262 [1,0,1,0,0,0|1,0,0]=3 233 B6R0.4 CNCCC(=O)O CDS013939 [1,0,1,0,0,0|2,0,0]=4 234 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,1,0,0,0|2,0,0]=4 235 B6R0.4 CSCCC(C)C S351520 [1,0,1,0,0,0|1,0,1]=4 236 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,1,0,0,0|2,0,0]=4 237 B6R0.4 O=C(O)CCCS CDS004545 [1,0,1,0,0,0|2,0,0]=4 238 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [1,0,1,0,0,0|1,0,1]=4 239 B6R0.6 C=CCSCCC S357391 [1,0,1,0,0,0|1,0,1]=4 240 B6R0.6 CCCCCSC S357952 [1,0,1,0,0,0|1,0,0]=3 241 B6R0.6 CCCCNC=O S550981 [1,0,1,0,0,0|1,0,0]=3 242 B6R0.6 CCCNCCC R580155 [1,0,1,0,0,0|1,0,0]=3 243 B6R0.6 CCCSCCO S408859 [1,0,1,0,0,0|2,0,0]=4 244 B6R0.6 COCCCC=O CDS022820 [1,0,1,0,0,0|1,0,0]=3 245 B6R0.6 COCCNC=O PH007296 [1,0,1,0,0,0|2,0,0]=4 246 B6R1.1 C1COCCN1 S503576 [2,0,0,0,0,0|2,0,0]=4 247 B6R1.1 C1COCCN1 S579327 [2,0,0,0,0,0|2,0,0]=4 248 B6R1.1 C1COCCN1 S683396 [2,0,0,0,0,0|2,0,0]=4 249 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,1,1,0,0,0|1,0,1]=4 250 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,1,1,0,0,0|1,0,0]=3 251 B8R0.2 CCC(C)C(C)C(C)O S416983 [0,1,1,0,0,0|0,0,2]=4 252 B8R0.2 CCC(C)C(O)C(C)C S408050 [0,1,1,0,0,0|1,0,1]=4 253 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,1,1,0,0,0|1,0,0]=3 254 B8R0.2 CC[C@@H](C)[C@H](O)[C@@H](C)O T259209 [0,1,1,0,0,0|0,0,2]=4 255 B8R0.2 COC(=O)C(N)C(C)O S765430 [0,1,1,0,0,0|2,0,0]=4 256 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [0,1,1,0,0,0|1,0,0]=3 257 B8R0.5 C/C=C/C(=O)NC(C)C PH006962 [0,1,1,0,0,0|1,0,1]=4 258 B8R0.5 CC(C)OC(=O)CC#N S615137 [0,1,1,0,0,0|1,0,1]=4 259 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,1,1,0,0,0|1,0,1]=4 260 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,1,1,0,0,0|2,0,0]=4 261 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,1,1,0,0,0|1,0,1]=4 262 B8R0.5 CCOC(=O)NC(C)C PH000346 [0,1,1,0,0,0|1,0,0]=3 263 B8R0.16 CC(=O)OC(CCl)CCl PH007003 [0,1,1,0,0,0|2,0,0]=4 264 B8R0.16 CCN(CC)CC(=O)O PH011958 [0,1,1,0,0,0|2,0,0]=4 265 B8R0.19 CCC(C)CC(O)CC S430854 [0,1,1,0,0,0|0,0,2]=4 266 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,1,1,0,0,0|1,0,0]=3 267 B8R0.19 CCC(C)NC(=O)NC S724750 [0,1,1,0,0,0|1,0,0]=3 268 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,1,1,0,0,0|0,0,2]=4 269 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,1,1,0,0,0|1,0,1]=4 270 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,1,1,0,0,0|1,0,1]=4 271 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,1,1,0,0,0|0,0,2]=4 272 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,1,1,0,0,0|2,0,0]=4 273 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,1,1,0,0,0|2,0,0]=4 274 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,1,1,0,0,0|2,0,0]=4 275 B8R0.24 C=C(CO)CC(C)(C)C S448338 [0,1,1,0,0,0|2,0,0]=4 276 B8R0.24 CC(C)(C)NC(=O)CI PH000979 [0,1,1,0,0,0|2,0,0]=4 277 B8R0.24 CC(C)(C)OC(=O)CN T243442 [0,1,1,0,0,0|2,0,0]=4 278 B8R0.24 CNC(=O)OC(C)(C)C SYX00012 [0,1,1,0,0,0|2,0,0]=4 279 B8R0.34 C=C(C)CC(C)(O)CC S433195 [0,1,1,0,0,0|1,0,0]=3 280 B8R0.34 CCC(C)(C)OC(=O)C S851981 [0,1,1,0,0,0|1,0,0]=3 281 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,1,1,0,0,0|1,0,0]=3 282 B8R0.34 CCC(C)(O)CC(C)C S411906 [0,1,1,0,0,0|0,0,2]=4 283 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,1,1,0,0,0|1,0,0]=3 284 B8R0.6 C#CCCCC(=O)OC T287598 [0,1,1,0,0,0|0,0,2]=4 285 B8R0.6 C=CC(=O)OCCCC S444715 [0,1,1,0,0,0|1,0,1]=4 286 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,1,1,0,0,0|0,0,2]=4 287 B8R0.6 CCCCCC(=O)NN S849049 [0,1,1,0,0,0|1,0,0]=3 288 B8R0.6 CCCCCC(=O)SC CDS010601 [0,1,1,0,0,0|0,0,0]=2 289 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,1,1,0,0,0|1,0,0]=3 290 B8R0.6 CCCCNC(=O)OC S352683 [0,1,1,0,0,0|1,0,0]=3 291 B8R0.6 CCCCOC(=O)CCl S431451 [0,1,1,0,0,0|1,0,0]=3 292 B8R0.6 CCCCOC(=O)CS S436992 [0,1,1,0,0,0|1,0,0]=3 293 B8R0.6 CCOCCC(=O)OC PH000125 [0,1,1,0,0,0|1,0,0]=3 294 B8R0.6 CCSCCC(=O)OC S365688 [0,1,1,0,0,0|1,0,0]=3 295 B8R0.6 O=CCCCC(O)C=O PH009970 [0,1,1,0,0,0|1,0,1]=4 296 B8R0.7 C(=O)NCCCN(C)C S360856 [0,1,1,0,0,0|1,0,0]=3 297 B8R0.7 C(=O)OCCCC(=O)C R396036 [0,1,1,0,0,0|1,0,1]=4 298 B8R0.7 CC(=CCCCCBr)C PH009497 [0,1,1,0,0,0|1,0,1]=4 299 B8R0.7 CC(=O)NCCCCN CDS021099 [0,1,1,0,0,0|1,0,0]=3 300 B8R0.7 CC(C)CCCCCN CDS001505 [0,1,1,0,0,0|1,0,1]=4 301 B8R0.7 CC(C)CCNCCO S393983 [0,1,1,0,0,0|0,0,2]=4 302 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [0,1,1,0,0,0|1,0,1]=4 303 B8R0.7 CCCCCCC(C)C S430935 [0,1,1,0,0,0|1,0,1]=4 304 B8R0.7 CCCCCCC(C)Cl S564516 [0,1,1,0,0,0|1,0,1]=4 305 B8R0.7 CCCCCOC(=O)Cl CDS000346 [0,1,1,0,0,0|1,0,0]=3 306 B8R0.7 CCCCOCC(=O)O CDS008145 [0,1,1,0,0,0|1,0,0]=3 307 B8R0.7 CCCCSCC(C)C S570567 [0,1,1,0,0,0|1,0,1]=4 308 B8R0.7 CCCC[Hg]OC(=O)C S814512 [0,1,1,0,0,0|1,0,0]=3 309 B8R0.7 CCCNCCC(=O)O OTV000481 [0,1,1,0,0,0|1,0,0]=3 310 B8R0.7 CCSCCCC(=O)O PH008798 [0,1,1,0,0,0|1,0,0]=3 311 B8R0.7 CN(C)CCCCCN CDS002923 [0,1,1,0,0,0|2,0,0]=4 312 B8R0.7 NC(=O)CCCCCBr CDS003086 [0,1,1,0,0,0|1,0,0]=3 313 B8R0.7 NCCCCCC(=O)N CDS015235 [0,1,1,0,0,0|1,0,0]=3 314 B8R0.7 NCCSCCC(=O)O PH011733 [0,1,1,0,0,0|2,0,0]=4 315 B8R0.7 O=C(O)CCNCCO S888699 [0,1,1,0,0,0|2,0,0]=4 316 B8R0.7 O=C(O)CCOCCO CDS021155 [0,1,1,0,0,0|2,0,0]=4 317 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,1,1,0,0,0|1,0,0]=3 318 B8R0.8 CCCCC(C)C(C)O S374199 [0,1,1,0,0,0|0,0,2]=4 319 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,1,1,0,0,0|1,0,0]=3 320 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,1,1,0,0,0|2,0,0]=4 321 B8R0.8 NCCCC(N)C(=O)O S594881 [0,1,1,0,0,0|2,0,0]=4 322 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,1,1,0,0,0|2,0,0]=4 323 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,1,0,0,0|2,0,0]=4 324 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,1,1,0,0,0|2,0,0]=4 325 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,1,0,0,0|1,0,1]=4 326 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,1,0,0,0|1,0,1]=4 327 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,1,0,0,0|1,0,1]=4 328 B8R0.21 CC(C)(S)CCOC=O CDS012047 [0,1,1,0,0,0|1,0,0]=3 329 B8R0.21 CCCCCC(C)(C)O S431567 [0,1,1,0,0,0|0,0,2]=4 330 B8R0.21 CCCCCS(=O)(=O)O PH018433 [0,1,1,0,0,0|2,0,0]=4 331 B8R0.21 CCCCC[Si](C)(Cl)Cl S584622 [0,1,1,0,0,0|1,1,0]=4 332 B8R0.21 CCCCOS(=O)(=O)C CDS014297 [0,1,1,0,0,0|2,0,0]=4 333 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,1,1,0,0,0|1,0,1]=4 334 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,1,1,0,0,0|1,0,1]=4 335 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,1,1,0,0,0|1,0,1]=4 336 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,1,1,0,0,0|0,0,0]=2 337 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,1,1,0,0,0|1,0,0]=3 338 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [0,1,1,0,0,0|2,0,0]=4 339 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,1,1,0,0,0|1,0,1]=4 340 B8R0.28 CC(=O)COCC(=O)C S38912 [0,1,1,0,0,0|1,0,1]=4 341 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,1,1,0,0,0|1,0,0]=3 342 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,1,1,0,0,0|2,0,0]=4 343 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,1,1,0,0,0|0,0,0]=2 344 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,1,1,0,0,0|1,0,0]=3 345 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,1,1,0,0,0|1,0,0]=3 346 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,1,1,0,0,0|1,0,1]=4 347 B8R0.1 CC=CC(=O)NCCC T173770 [0,1,1,0,0,0|0,0,2]=4 348 B8R0.1 CCCC(O)CCCO S838322 [0,1,1,0,0,0|0,0,2]=4 349 B8R0.1 CCCCC(=O)CCC S456489 [0,1,1,0,0,0|0,0,0]=2 350 B8R0.1 CCCNC(=O)NCC S805858 [0,1,1,0,0,0|1,0,0]=3 351 B8R0.1 CCCNC(=O)OCC S361909 [0,1,1,0,0,0|1,0,0]=3 352 B8R0.1 CCOC(=O)CCC#N PH003642 [0,1,1,0,0,0|1,0,1]=4 353 B8R0.1 CCOC(=O)CCOC CDS025273 [0,1,1,0,0,0|1,0,0]=3 354 B8R0.1 CCOC(=O)NCCO S391980 [0,1,1,0,0,0|2,0,0]=4 355 B8R0.3 CCCC(=O)C(Br)CC PH011136 [0,1,1,0,0,0|0,0,0]=2 356 B8R0.3 CCCC(O)C(C)CC S412430 [0,1,1,0,0,0|0,0,2]=4 357 B8R0.3 CCOC(=O)C(Cl)CC S918407 [0,1,1,0,0,0|1,0,0]=3 358 B8R0.3 CCOC(=O)C(F)CC S431370 [0,1,1,0,0,0|1,0,0]=3 359 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [0,1,1,0,0,0|2,0,0]=4 360 B8R0.22 CCCC(C=O)CCC PH014413 [0,1,1,0,0,0|0,0,1]=3 361 B8R0.30 C=CCC(C)(O)CCC S417416 [0,1,1,0,0,0|1,0,0]=3 362 B8R0.30 CCCC(C)(O)CCC S431621 [0,1,1,0,0,0|0,0,2]=4 363 B8R0.30 CCCS(=O)(=O)CCCl R397296 [0,1,1,0,0,0|2,0,0]=4 364 B8R1.2 BrCC1CCOCC1 CDS013754 [1,1,0,0,0,0|1,0,1]=4 365 B8R1.2 CCC1CNCCN1 CBR00969 [1,1,0,0,0,0|2,0,0]=4 366 B8R1.2 CCC1CNCCO1 CDS009046 [1,1,0,0,0,0|2,0,0]=4 367 B8R1.2 CNC1CCOCC1 CDS001741 [1,1,0,0,0,0|1,0,1]=4 368 B8R1.2 COC1CC=CCC1 PH007914 [1,1,0,0,0,0|0,0,1]=3 369 B8R1.2 COC1CCCNC1 CDS007978 [1,1,0,0,0,0|1,0,0]=3 370 B8R1.2 N#CC1CC=CCC1 S454052 [1,1,0,0,0,0|0,0,2]=4 371 B8R1.2 N#CC1CCCNC1 CDS008635 [1,1,0,0,0,0|1,0,1]=4 372 B8R1.2 N#C[C@@H]1CCCNC1 CDS008821 [1,1,0,0,0,0|1,0,1]=4 373 B8R1.2 NCC1=CCCCC1 CBR00863 [1,1,0,0,0,0|1,0,1]=4 374 B8R1.2 NCC1CCCCO1 CDS006458 [1,1,0,0,0,0|1,0,1]=4 375 B8R1.2 NCC1CCCCO1 CDS006719 [1,1,0,0,0,0|1,0,1]=4 376 B8R1.2 NCC1CCCNC1 CDS013586 [1,1,0,0,0,0|1,0,0]=3 377 B8R1.2 NCC1CCOCC1 CDS003651 [1,1,0,0,0,0|1,0,1]=4 378 B8R1.2 NNC1CCCCC1 S859435 [1,1,0,0,0,0|1,0,1]=4 379 B8R1.2 O=CC1CCCCO1 CDS019507 [1,1,0,0,0,0|1,0,1]=4 380 B8R1.2 O=CC1CCNCC1 CDS013816 [1,1,0,0,0,0|1,0,1]=4 381 B8R1.2 O=CC1CCOCC1 CDS020197 [1,1,0,0,0,0|1,0,1]=4 382 B8R1.2 O=CC1CCSCC1 CDS020250 [1,1,0,0,0,0|1,0,1]=4 383 B8R1.2 OCC1CCCOC1 CDS015486 [1,1,0,0,0,0|1,0,0]=3 384 B8R1.2 ON=C1CCSCC1 SYX00364 [1,1,0,0,0,0|1,0,1]=4 385 B8R1.2 SCC1CCCCC1 CDS020661 [1,1,0,0,0,0|0,0,1]=3 386 B8R1.2 SCN1CCCCC1 S302953 [1,1,0,0,0,0|1,0,1]=4 387 B8R1.3 CC1=CCC(CC1)Cl S109576 [1,1,0,0,0,0|1,0,1]=4 388 B8R1.3 CC1CCC(CC1)Br CDS001451 [1,1,0,0,0,0|0,0,1]=3 389 B8R1.3 CC1CCC(CC1)N T138053 [1,1,0,0,0,0|0,0,1]=3 390 B8R1.3 CN1CCC(CC1)Cl CDS003957 [1,1,0,0,0,0|1,0,1]=4 391 B8R1.3 CN1CCC(CC1)N CDS000065 [1,1,0,0,0,0|1,0,1]=4 392 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [1,1,0,0,0,0|0,0,1]=3 393 B8R1.3 ClC1CCC(CC1)Cl PH011417 [1,1,0,0,0,0|1,0,1]=4 394 B8R1.3 NC1CCC(=O)CC1 CDS009700 [1,1,0,0,0,0|0,0,0]=2 395 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [1,1,0,0,0,0|1,0,0]=3 396 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [1,1,0,0,0,0|0,0,2]=4 397 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [1,1,0,0,0,0|0,0,2]=4 398 B8R1.3 O=C1CCC(CC1)O T292184 [1,1,0,0,0,0|0,0,0]=2 399 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [1,1,0,0,0,0|1,0,0]=3 400 B8R1.5 CC1CC=CCC1C T152838 [1,1,0,0,0,0|0,0,1]=3 401 B8R1.5 CC1SCCNC1=O R305707 [1,1,0,0,0,0|2,0,0]=4 402 B8R1.5 FC1=C(CCCC1)Br S896187 [1,1,0,0,0,0|1,0,1]=4 403 B8R1.5 FC1CCCCC1Br CDS002897 [1,1,0,0,0,0|1,0,1]=4 404 B8R1.5 NC1CCCNC1=O CDS020148 [1,1,0,0,0,0|1,0,0]=3 405 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [1,1,0,0,0,0|0,0,2]=4 406 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [1,1,0,0,0,0|0,0,2]=4 407 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [1,1,0,0,0,0|1,0,1]=4 408 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [1,1,0,0,0,0|1,0,0]=3 409 B8R1.5 O=C1CCOCC1F SYX00096 [1,1,0,0,0,0|1,0,0]=3 410 B8R1.5 OC1CCCC=C1Br T272590 [1,1,0,0,0,0|1,0,1]=4 411 B8R1.5 OC1CCCCC1Br PH007482 [1,1,0,0,0,0|0,0,2]=4 412 B8R1.5 O[C@@H]1CNCC[C@H]1F OMC00066 [1,1,0,0,0,0|2,0,0]=4 413 B8R1.72 CC1(CC=CCC1)O T180912 [1,1,0,0,0,0|0,0,1]=3 414 B8R1.72 CC1(CCCCN1)C PH019129 [1,1,0,0,0,0|1,0,1]=4 415 B8R1.72 CC1(CCNCC1)C CDS012487 [1,1,0,0,0,0|1,0,1]=4 416 B8R1.72 CC1(CCNCC1)F OMC00032 [1,1,0,0,0,0|1,0,1]=4 417 B8R1.72 CC1(CNCCN1)C CDS009230 [1,1,0,0,0,0|2,0,0]=4 418 B8R1.72 CC1(CNCCO1)C CDS019319 [1,1,0,0,0,0|2,0,0]=4 419 B8R1.72 C[N+]1(CCCCC1)C S347310 [1,1,0,0,0,0|1,0,1]=4 420 B8R1.72 C[Si]1(CCCCC1)C S584983 [1,1,0,0,0,0|0,1,1]=4 421 B8R1.72 FC1(CCCNC1)F CDS014010 [1,1,0,0,0,0|2,0,0]=4 422 B8R1.1 CCC1CCC(C1)C R289752 [0,1,0,0,1,0|1,0,1]=4 423 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,1,0,0,1,0|1,0,0]=3 424 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,1,0,0,1,0|2,0,0]=4 425 B8R1.1 CN1CCC(C1)CBr CBR01706 [0,1,0,0,1,0|2,0,0]=4 426 B8R1.1 CN1CCC(C1)CCl CBR01971 [0,1,0,0,1,0|2,0,0]=4 427 B8R1.1 CNC1CCN(C1)C CDS000172 [0,1,0,0,1,0|2,0,0]=4 428 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,1,0,0,1,0|1,0,0]=3 429 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,1,0,0,1,0|1,0,0]=3 430 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,0,1,0|1,0,0]=3 431 B8R1.1 O=C1OCC(O1)CCl S416657 [0,1,0,0,1,0|2,0,0]=4 432 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,0,1,0|1,0,0]=3 433 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,0,1,0|1,0,0]=3 434 B8R1.50 CC1CCC(C1O)O S352810 [0,1,0,0,1,0|0,0,2]=4 435 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,1,0,0,1,0|0,0,2]=4 436 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,1,0,0,1,0|1,0,0]=3 437 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,1,0,0,1,0|2,0,0]=4 438 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,1,0,0,1,0|2,0,0]=4 439 B8R1.51 NC1CCS(=O)(=O)C1 PH009969 [0,1,0,0,1,0|2,0,0]=4 440 B8R1.51 NC1CCS(=O)(=O)C1 S172014 [0,1,0,0,1,0|2,0,0]=4 441 B8R1.11 CC1CCC=C1C#N T238554 [0,1,0,0,1,0|1,0,1]=4 442 B8R1.11 CCC1CCNC1=O CBR01663 [0,1,0,0,1,0|1,0,0]=3 443 B8R1.11 CN1CCCC1CCl CBR02411 [0,1,0,0,1,0|2,0,0]=4 444 B8R1.11 CN1CCCC1CN CBR00699 [0,1,0,0,1,0|2,0,0]=4 445 B8R1.11 CN1CCCC1CO CDS011078 [0,1,0,0,1,0|2,0,0]=4 446 B8R1.11 N#CC1CCCC1=O CDS020714 [0,1,0,0,1,0|0,0,1]=3 447 B8R1.11 N[C@H]1CCC[C@H]1CO BBO000401 [0,1,0,0,1,0|1,0,1]=4 448 B8R1.11 O=C1CCCN1CO S362557 [0,1,0,0,1,0|1,0,0]=3 449 B8R1.19 CC1CCCS1(=O)=O S566659 [0,1,0,0,1,0|1,0,0]=3 450 B8R1.19 CN1CCCS1(=O)=O CDS023411 [0,1,0,0,1,0|2,0,0]=4 451 B10R1.162 CN1CCNCC(C1)CO PH019191 [0,1,0,0,0,1|2,0,0]=4 452 B10R1.162 COC1=NC(CCCC1)C PH007837 [0,1,0,0,0,1|1,0,1]=4 453 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,1,0,0,0,1|1,0,1]=4 454 B10R1.302 CC1(CC=CC(=O)CC1)C T202908 [0,1,0,0,0,1|0,0,2]=4 455 B10R1.302 C[N+]1(CCNC(=O)CC1)C T281166 [0,1,0,0,0,1|2,0,0]=4 456 B10R1.302 O=C1CCCS(=O)(=O)CC1 T318825 [0,1,0,0,0,1|2,0,0]=4 457 B10R1.332 CN1CCC(=O)CCC1=O PH018619 [0,1,0,0,0,1|1,0,1]=4 458 B10R1.2 CC1CCC/C(=C\O)/C1=O T219460 [0,2,0,0,0,0|0,0,2]=4 459 B10R1.8 CCC1CC(=O)CC(=O)C1 CDS014187 [0,2,0,0,0,0|0,0,1]=3 460 B10R1.10 CC1CCCN(C1)CC#N KOB0169 [0,2,0,0,0,0|2,0,0]=4 461 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [0,2,0,0,0,0|1,0,0]=3 462 B10R1.10 CN1CCCC(C1)CNN PH019446 [0,2,0,0,0,0|2,0,0]=4 463 B10R1.113 CC(=O)N1CCCC(C1)N CBR00904 [0,2,0,0,0,0|2,0,0]=4 464 B10R1.113 CC(=O)N1CCCC(C1)O CBR01458 [0,2,0,0,0,0|2,0,0]=4 465 B10R1.113 CC(C)C1CCCC(=O)C1 S883786 [0,2,0,0,0,0|0,0,0]=2 466 B10R1.113 CC(C)[C@@H]1CCOC(=O)C1 T253251 [0,2,0,0,0,0|1,0,0]=3 467 B10R1.113 CN1CCCC(C1)C(=O)N PH013754 [0,2,0,0,0,0|1,0,1]=4 468 B10R1.113 CN1CCCC(C1)C(=O)O CDS003577 [0,2,0,0,0,0|1,0,1]=4 469 B10R1.113 CN1CCCC(C1)C(=O)O CDS015858 [0,2,0,0,0,0|1,0,1]=4 470 B10R1.113 NC(=O)[C@H]1CCC[C@@H](C1)N CDS023691 [0,2,0,0,0,0|1,0,1]=4 471 B10R1.113 NC1CCCC(C1)C(=O)O CDS000338 [0,2,0,0,0,0|1,0,1]=4 472 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,2,0,0,0,0|1,0,1]=4 473 B10R1.171 C(=O)C1CCOC(C1)(C)C CDS021747 [0,2,0,0,0,0|1,0,1]=4 474 B10R1.171 CC1(CCC/C(=N/O)/C1)C PH009687 [0,2,0,0,0,0|0,0,1]=3 475 B10R1.172 C(=O)C1CCCN(C1)CC CBR00859 [0,2,0,0,0,0|1,0,1]=4 476 B10R1.172 CCN1CCCC(C1)CN PH009880 [0,2,0,0,0,0|2,0,0]=4 477 B10R1.172 OCC1CCCC(C1)CO S460303 [0,2,0,0,0,0|0,0,2]=4 478 B10R1.176 CCC1CCC(=O)C(=O)C1 PH008686 [0,2,0,0,0,0|0,0,1]=3 479 B10R1.485 C=CC1(CCCC(=O)C1)C T294519 [0,2,0,0,0,0|0,0,0]=2 480 B10R1.485 CN1CCCC(C1)(C)CO CBR00480 [0,2,0,0,0,0|2,0,0]=4 481 B10R1.114 CC1(C(=O)CCCC1=O)C PHB00189 [0,2,0,0,0,0|1,0,1]=4 482 B10R1.245 CC1=CCCC(C1C=O)C PH015085 [0,2,0,0,0,0|1,0,1]=4 483 B10R1.329 CC1CC(CC(C1)(C)C)N PH009940 [0,2,0,0,0,0|1,0,1]=4 484 B10R1.329 CC1CC(CC(C1)(C)C)O S419001 [0,2,0,0,0,0|0,0,2]=4 485 B10R1.147 CC1(CCC(=O)C(=O)C1)C PH008262 [0,2,0,0,0,0|0,0,1]=3 486 B10R1.118 CC1CC(C(CC1O)O)C R179647 [0,2,0,0,0,0|1,0,1]=4 487 B10R1.118 C[C@H]1C[C@@H](C(=O)CC1=O)C T257206 [0,2,0,0,0,0|1,0,1]=4 488 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T257192 [0,2,0,0,0,0|1,0,1]=4 489 B10R1.118 C[C@H]1C[C@H](C(=O)CC1=O)C T269158 [0,2,0,0,0,0|1,0,1]=4 490 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,0,1,1,0,0|2,0,0]=4 491 B8R1.40 NCC(=O)NC1CC1 CBR00910 [0,0,1,1,0,0|2,0,0]=4 492 B8R1.42 CC(C)CC1(CC1)N CBR00866 [0,0,1,1,0,0|1,0,1]=4 493 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,0,1,1,0,0|2,0,0]=4 494 B8R1.83 COC(=O)C1CC1C EME00059 [0,0,1,1,0,0|1,0,0]=3 495 B8R1.7 CC(C)C1CCCC1 R289671 [0,0,1,1,0,0|1,0,1]=4 496 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,0,1,1,0,0|1,0,0]=3 497 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,0,1,1,0,0|2,0,0]=4 498 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,0,1,1,0,0|2,0,0]=4 499 B8R1.22 CC1=NCCCCN1 S168785 [0,0,1,1,0,0|2,0,0]=4 500 B8R1.22 CC1CCCCCO1 T168866 [0,0,1,1,0,0|0,0,2]=4 501 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,1,1,0,0|2,0,0]=4 502 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,1,1,0,0|2,0,0]=4 503 B8R1.22 O=C1CSCCSC1 CBR01192 [0,0,1,1,0,0|2,0,0]=4 504 B8R1.8 CCCC1=NCCO1 S396397 [0,0,1,1,0,0|1,0,1]=4 505 B8R1.8 CCCC1C=CCC1 R289795 [0,0,1,1,0,0|1,0,1]=4 506 B8R1.8 NCCC1CCCC1 CDS008185 [0,0,1,1,0,0|1,0,1]=4 507 B8R1.8 NCCC1CCCC1 T175072 [0,0,1,1,0,0|1,0,1]=4 508 B8R1.37 CCCC(=O)N1CC1 S406996 [0,0,1,1,0,0|1,0,0]=3 509 B8R2.25 C1=CC[C@H]2C[C@H]2C1 T187259 [1,0,0,1,0,0|0,0,1]=3 510 B8R2.34 [C@H]12CC[C@H](C1)NC2 CDS019247 [1,0,0,1,0,0|1,0,0]=3 511 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [1,0,0,1,0,0|0,0,2]=4 512 B10R2.61 O=C1CC2CCCC1C2 T289124 [0,0,0,1,0,1|0,0,0]=2 513 B10R2.174 [C@@H]1(CC[C@H]2[C@@H]1C(=C2)C)O T184446 [0,0,0,1,0,1|2,0,0]=4 514 B10R2.174 [C@H]1(CC[C@H]2[C@@H]1C(=C2)C)O T184187 [0,0,0,1,0,1|2,0,0]=4 515 B10R2.244 OC1CCOCC2C1C2 T177660 [0,0,0,1,0,1|0,0,2]=4 516 B10R2.30 [C@@H]1(CC[C@H]2[C@@H]1C=C2C)O T184470 [0,0,0,1,0,1|2,0,0]=4 517 B10R2.37 [C@@H]12C=CC(=O)CC[C@@H]1C2 T169374 [0,0,0,1,0,1|0,0,1]=3 518 B10R2.37 [C@@H]12CCC(=O)CC[C@@H]1C2 T181390 [0,0,0,1,0,1|0,0,0]=2 519 B10R2.37 [C@H]12C=CC(=C)CC[C@H]1C2 T181889 [0,0,0,1,0,1|1,0,1]=4 520 B10R2.64 [C@H]12C=C(C[C@H]1C(=O)C2)C T227846 [0,0,0,1,0,1|0,0,2]=4 521 B10R2.178 O=C1C=CC2CCC1C2 T188239 [0,0,0,1,0,1|0,0,1]=3 522 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,0,0,1,0,1|0,0,0]=2 523 B10R2.179 CC12CCCC(=O)C1C2 T179531 [0,0,0,1,0,1|0,0,0]=2 524 B10R2.179 CC1CCCC2(C1C2)C T180742 [0,0,0,1,0,1|1,0,1]=4 525 B10R2.179 [C@H]1(CCCC2(C1C2)C)O T179604 [0,0,0,1,0,1|0,0,2]=4 526 B10R2.179 [C@H]1(CCCC2(C1C2)C)O T180033 [0,0,0,1,0,1|0,0,2]=4 527 B10R2.62 O=C1CC2C=CC1CC2 T287628 [0,1,0,1,0,0|0,0,1]=3 528 B10R2.62 O=C1NC2CCC1CC2 PH001109 [0,1,0,1,0,0|1,0,0]=3 529 B10R2.62 O=C1OC2CCC1CC2 PH008267 [0,1,0,1,0,0|1,0,0]=3 530 B10R2.62 OC1CC2CCC1CC2 PH008493 [0,1,0,1,0,0|0,0,2]=4 531 B10R2.62 [C@H]12CC[C@H](NC1)C(=O)O2 PH016451 [0,1,0,1,0,0|1,0,0]=3 532 B10R2.99 CCC1CC2CCC1C2 R289833 [0,1,0,1,0,0|1,0,1]=4 533 B10R2.99 O/N=C/1\CC2CCC1C2 S447749 [0,1,0,1,0,0|0,0,1]=3 534 B10R2.408 C1C[C@@H]2CNC[C@H](C1)C2 PH019131 [0,1,0,1,0,0|1,0,1]=4 535 B10R2.25 BrC1C2CCC(C2)C1Br S283983 [0,1,0,1,0,0|1,0,1]=4 536 B10R2.25 CC1C2CCC(C2)C1N T282251 [0,1,0,1,0,0|1,0,1]=4 537 B10R2.25 ClC1C2CCC(C2)C1Cl S283975 [0,1,0,1,0,0|1,0,1]=4 538 B10R2.65 CC12CC1CCCC2=O T180947 [0,1,0,1,0,0|0,0,0]=2 539 B10R2.65 CC1=CCCC2C1(C2)C T180890 [0,1,0,1,0,0|1,0,1]=4 540 B10R2.189 CC1(CCCC2C1C2)O T180122 [0,1,0,1,0,0|0,0,2]=4 541 B10R2.189 C[C@@]1(CCCC2C1C2)O T180017 [0,1,0,1,0,0|0,0,2]=4 542 B10R2.189 ClC1(CCCC2C1C2)Cl S360279 [0,1,0,1,0,0|1,0,1]=4 543 B10R2.253 CC12CS(=O)(=O)CC1O2 R263435 [0,1,0,1,0,0|2,0,0]=4 544 B10R3.72 C1C2C1CC3C(C2)O3 T191523 [0,0,0,2,0,0|0,0,2]=4 545 B6R0.3 CC(C)C(=O)NN CDS003555 [0,0,1,0,1,0|2,0,0]=4 546 B6R0.3 CC(CN)C(=O)O CDS014136 [0,0,1,0,1,0|2,0,0]=4 547 B6R0.3 CC(CS)C(=O)O CDS000283 [0,0,1,0,1,0|2,0,0]=4 548 B6R0.3 CCC(C)C(=O)N S799637 [0,0,1,0,1,0|1,0,0]=3 549 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,0,1,0,1,0|2,0,0]=4 550 B6R0.3 CCC(N)C(=O)N S784044 [0,0,1,0,1,0|2,0,0]=4 551 B6R0.3 CCC(O)C(=O)O CDS000492 [0,0,1,0,1,0|2,0,0]=4 552 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,0,1,0,1,0|2,0,0]=4 553 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,0,1,0,1,0|2,0,0]=4 554 B6R0.3 CN(C)C(=O)CO CDS023758 [0,0,1,0,1,0|2,0,0]=4 555 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,0,1,0,1,0|2,0,0]=4 556 B6R0.3 CNC(C)C(=O)N CBR00065 [0,0,1,0,1,0|2,0,0]=4 557 B6R0.3 COC(=O)C(C)N S378909 [0,0,1,0,1,0|2,0,0]=4 558 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,0,1,0,1,0|2,0,0]=4 559 B6R1.2 CC1CCNC1 CDS003772 [1,0,0,0,1,0|1,0,0]=3 560 B6R1.2 CC1NCCS1 CDS001533 [1,0,0,0,1,0|2,0,0]=4 561 B6R1.2 CC1SCCS1 CDS001515 [1,0,0,0,1,0|2,0,0]=4 562 B6R1.2 C[C@@H]1CCNC1 CDS006861 [1,0,0,0,1,0|1,0,0]=3 563 B6R1.2 C[C@H]1CCNC1 CDS009158 [1,0,0,0,1,0|1,0,0]=3 564 B6R1.2 O=C1CC=CC1 CDS003851 [1,0,0,0,1,0|0,0,2]=4 565 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,0,1,0|2,0,0]=4 566 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,0,1,0|2,0,0]=4 567 B6R1.2 O[C@H]1CCNC1 CDS003495 [1,0,0,0,1,0|2,0,0]=4 568 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,0,2,0|0,0,0]=2 569 B6R1.4 O=C1CCC1=O S869309 [0,0,0,0,2,0|1,0,1]=4 570 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,0,2,0|1,0,0]=3 571 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,0,0,0,0,2|1,0,1]=4