0 B7R1.4 CC1=C(C)CNC1 AT22666 [0,0,0,0,0,0|3,0,1]=4 1 B7R1.4 CC1=C(N)C=NO1 AT19805 [0,0,0,0,0,0|2,0,2]=4 2 B7R1.4 CC1CNCC1O 72148 [0,0,0,0,0,0|2,0,2]=4 3 B7R1.4 CC1CNCC1O AT22587 [0,0,0,0,0,0|2,0,2]=4 4 B7R1.4 CN1C=NNC1=O AT21258 [0,0,0,0,0,0|4,0,0]=4 5 B7R1.4 CN1N=CNC1=O AT21264 [0,0,0,0,0,0|3,0,1]=4 6 B7R1.4 CN1N=NNC1=O E71860 [0,0,0,0,0,0|4,0,0]=4 7 B7R1.4 C[C@@H]1CCC[C@@H]1N 97379 [0,0,0,0,0,0|2,0,1]=3 8 B7R1.4 C[C@@H]1CNC[C@@H]1N AT23641 [0,0,0,0,0,0|3,0,1]=4 9 B7R1.4 C[C@@H]1CNC[C@@H]1N F13020 [0,0,0,0,0,0|3,0,1]=4 10 B7R1.4 C[C@@H]1CNC[C@@H]1N F13021 [0,0,0,0,0,0|3,0,1]=4 11 B7R1.4 C[C@H]1CCNC1=O C74322 [0,0,0,0,0,0|2,0,0]=2 12 B7R1.4 C[C@H]1CNCC1=O F13737 [0,0,0,0,0,0|2,0,0]=2 13 B7R1.4 C[C@H]1COCC1=O AT13358 [0,0,0,0,0,0|2,0,0]=2 14 B7R1.4 NC1CCCC1N 77840 [0,0,0,0,0,0|3,0,1]=4 15 B7R1.4 N[C@@H]1CCC[C@@H]1O P12481 [0,0,0,0,0,0|2,0,2]=4 16 B7R1.4 N[C@H]1CCOC1=O S11138 [0,0,0,0,0,0|3,0,0]=3 17 B7R1.4 O=C1CCCC1=O AC2232 [0,0,0,0,0,0|2,0,1]=3 18 B7R1.4 O[C@H]1CCC[C@@H]1O W19719 [0,0,0,0,0,0|2,0,2]=4 19 B6R1.2 CC1=CN=CO1 C77581 [1,0,0,0,0,0|1,0,2]=4 20 B6R1.2 C[C@H]1CCNC1 71655 [1,0,0,0,0,0|2,0,1]=4 21 B6R1.2 FC1CCCC1 T71800 [1,0,0,0,0,0|2,0,1]=4 22 B6R1.2 F[C@H]1CCNC1 FD10498 [1,0,0,0,0,0|2,0,1]=4 23 B6R1.2 O=C1CCON1 A11072 [1,0,0,0,0,0|1,0,0]=2 24 B6R1.2 O=C1CNCN1 C15062 [1,0,0,0,0,0|2,0,0]=3 25 B6R1.2 O[C@H]1CNOC1 AT14847 [1,0,0,0,0,0|1,0,2]=4 26 B8R1.11 CC1=C(C=O)N=CO1 AT18594 [0,1,0,0,0,0|1,0,2]=4 27 B8R1.11 CC[C@H]1CCNC1=O AT18851 [0,1,0,0,0,0|2,0,0]=3 28 B8R1.11 CO[C@H]1CCCC1=O AT25997 [0,1,0,0,0,0|1,0,0]=2 29 B8R1.11 CO[C@H]1CCC[C@@H]1N AT13762 [0,1,0,0,0,0|2,0,1]=4 30 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11485 [0,1,0,0,0,0|1,0,2]=4 31 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11487 [0,1,0,0,0,0|1,0,2]=4 32 B8R1.11 CO[C@H]1CCC[C@@H]1O AT11488 [0,1,0,0,0,0|1,0,2]=4 33 B8R1.11 N[C@H]1CCC[C@H]1CO AT21374 [0,1,0,0,0,0|2,0,1]=4 34 B8R1.11 OC[C@H]1OCC[C@@H]1O E71898 [0,1,0,0,0,0|0,0,2]=3 35 B8R1.18 CC1CC(=O)OC1C AC8330 [0,1,0,0,0,0|1,0,2]=4 36 B8R1.18 CN1C[C@@H](I)CC1=O D79270 [0,1,0,0,0,0|2,0,0]=3 37 B8R1.18 CN1C[C@@H](N)CC1=O AT19106 [0,1,0,0,0,0|2,0,0]=3 38 B8R1.18 CN1N=C(N)CC1=O F17277 [0,1,0,0,0,0|2,0,1]=4 39 B8R1.18 C[C@@H]1NC(=O)NC1=O A12693 [0,1,0,0,0,0|2,0,1]=4 40 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21041 [0,1,0,0,0,0|2,0,1]=4 41 B8R1.18 C[C@@H]1NC(=O)OC1=O FD21044 [0,1,0,0,0,0|2,0,1]=4 42 B8R1.18 C[C@@H]1NC(=S)NC1=O W17250 [0,1,0,0,0,0|2,0,1]=4 43 B8R1.18 C[C@@H]1OC(=O)NC1=O D75118 [0,1,0,0,0,0|1,0,1]=3 44 B8R1.18 C[C@@H]1SC(=O)NC1=O D73569 [0,1,0,0,0,0|1,1,1]=4 45 B8R1.18 C[C@H]1CC(=O)N(C)C1 F18257 [0,1,0,0,0,0|2,0,0]=3 46 B8R1.19 CC1(C)CCC[C@@H]1N P20914 [0,1,0,0,0,0|2,0,1]=4 47 B8R1.19 C[C@H]1CCOS1(=O)=O D76949 [0,1,0,0,0,0|3,0,0]=4 48 B8R1.50 CC1C(=O)NCC1O 94942 [0,1,0,0,0,0|2,0,0]=3 49 B8R1.50 CC1CCC(C)C1=O F12414 [0,1,0,0,0,0|1,0,0]=2 50 B8R1.50 CN1CC[C@H](N)C1=O D97088 [0,1,0,0,0,0|2,0,0]=3 51 B8R1.50 CN1CC[C@H](O)C1=O AT18763 [0,1,0,0,0,0|2,0,0]=3 52 B8R1.50 N[C@H]1CCN(O)C1=O 51422 [0,1,0,0,0,0|3,0,0]=4 53 B8R1.50 O=C1CCC(Br)=C1I 97935 [0,1,0,0,0,0|2,0,1]=4 54 B8R1.50 O=C1CCC(O)=C1F P19516 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.1 C=C[C@@H](C)CCC T72328 [0,0,1,0,0,0|2,0,0]=3 56 B6R0.1 CCC(=O)N=C=S AT25941 [0,0,1,0,0,0|1,1,1]=4 57 B6R0.1 CCC[C@H](C)CBr S11885 [0,0,1,0,0,0|2,0,1]=4 58 B6R0.1 CCNC(=O)OC C16084 [0,0,1,0,0,0|3,0,0]=4 59 B6R0.1 CC[C@H](N)CCO AT22371 [0,0,1,0,0,0|1,0,1]=3 60 B6R0.1 COCC(=O)CCl D85993 [0,0,1,0,0,0|3,0,0]=4 61 B6R0.1 COCC(=O)OC F53343 [0,0,1,0,0,0|3,0,0]=4 62 B6R0.1 C[C@H](CN)CCO AT20757 [0,0,1,0,0,0|2,0,1]=4 63 B6R0.1 C[C@H](CO)CCO 96740 [0,0,1,0,0,0|2,0,1]=4 64 B6R0.1 C\C(=C\CO)CO C92111 [0,0,1,0,0,0|2,0,1]=4 65 B6R0.1 NC[C@@H](N)CCO AT20759 [0,0,1,0,0,0|2,0,1]=4 66 B6R0.1 N[C@H](CO)CCO AB10001 [0,0,1,0,0,0|2,0,1]=4 67 B6R0.1 O=C(CCCl)NO AC8818 [0,0,1,0,0,0|3,0,0]=4 68 B6R0.3 C=C(CC)C(=O)O 81925 [0,0,1,0,0,0|2,0,1]=4 69 B6R0.3 C=CC(=O)C(C)C C77506 [0,0,1,0,0,0|1,0,2]=4 70 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,0,1,0,0,0|3,0,0]=4 71 B6R0.3 CC(O)C(N)CO D75101 [0,0,1,0,0,0|2,0,1]=4 72 B6R0.3 CCC(=O)C(N)=S 94003 [0,0,1,0,0,0|1,1,1]=4 73 B6R0.3 CCC(C)C(C)N 78513 [0,0,1,0,0,0|2,0,1]=4 74 B6R0.3 CCC(N)C(C)O N14662 [0,0,1,0,0,0|1,0,1]=3 75 B6R0.3 CC[C@H](N)C(C)C 74049 [0,0,1,0,0,0|2,0,1]=4 76 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,0,1,0,0,0|3,0,0]=4 77 B6R0.3 CN(C)C(=O)CS AT25548 [0,0,1,0,0,0|3,0,0]=4 78 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,0,1,0,0,0|3,0,0]=4 79 B6R0.3 C[C@@H](O)[C@@H](N)CO D75102 [0,0,1,0,0,0|2,0,1]=4 80 B6R0.3 C[C@@H](O)[C@@H](N)CO D75104 [0,0,1,0,0,0|2,0,1]=4 81 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,0,1,0,0,0|3,0,0]=4 82 B6R0.3 C[C@H](N)C(=O)NO AT14787 [0,0,1,0,0,0|3,0,0]=4 83 B6R0.3 C[C@H](N)C(=O)NO AT14821 [0,0,1,0,0,0|3,0,0]=4 84 B6R0.3 C[C@H](O)\C(N)=N\O AT25222 [0,0,1,0,0,0|3,0,0]=4 85 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,0,1,0,0,0|2,0,0]=3 86 B6R0.6 CCNCCSC AT25567 [0,0,1,0,0,0|3,0,0]=4 87 B6R0.6 CCOCCNN AC6859 [0,0,1,0,0,0|2,0,0]=3 88 B6R0.6 CCOCCON AT14482 [0,0,1,0,0,0|2,0,0]=3 89 B6R0.6 CCO\C=C\C=O F18326 [0,0,1,0,0,0|0,0,2]=3 90 B6R0.6 O=CNCCCO AC9004 [0,0,1,0,0,0|3,0,0]=4 91 B6R0.6 [2H]OCCCCC D99155 [0,0,1,0,0,0|3,0,0]=4 92 B8R2.2 CC12CCCC1O2 AT16552 [0,0,0,1,0,0|1,0,2]=4 93 B8R2.2 C[C@]12CCCC1O2 F50046 [0,0,0,1,0,0|1,0,2]=4 94 B8R2.38 O=C1CC[C@@H]2C[C@H]12 97893 [0,0,0,1,0,0|1,0,0]=2 95 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11212 [0,0,0,1,0,0|2,0,0]=3 96 B8R2.38 O[C@H]1CC[C@@H]2C[C@H]12 D74723 [0,0,0,1,0,0|1,0,2]=4 97 B6R1.4 CC1CCC1N W15200 [0,0,0,0,1,0|1,0,1]=3 98 B6R1.4 CC1NCC1O P13360 [0,0,0,0,1,0|1,0,2]=4 99 B6R1.4 CC1OCC1N P20429 [0,0,0,0,1,0|1,0,1]=3 100 B6R1.4 C[C@H]1NC[C@@H]1O AT24512 [0,0,0,0,1,0|1,0,2]=4 101 B6R1.4 N[C@H]1CC[C@@H]1O AT10977 [0,0,0,0,1,0|1,0,2]=4 102 B8R1.4 CC1CCNC(C)C1 D87679 [0,0,0,0,0,1|2,0,1]=4 103 B8R1.4 CC1CCOS(=O)O1 A12529 [0,0,0,0,0,1|3,0,0]=4 104 B8R1.4 CN1CCCC(=O)C1 C14007 [0,0,0,0,0,1|2,0,0]=3 105 B8R1.4 C[C@@H]1C[C@@H](N)CCO1 D79034 [0,0,0,0,0,1|1,0,1]=3 106 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [0,0,0,0,0,1|0,0,2]=3 107 B8R1.4 C[C@H]1CC(=O)CCN1 W10112 [0,0,0,0,0,1|1,0,0]=2 108 B8R1.4 C[C@H]1CCCC(=O)C1 90784 [0,0,0,0,0,1|1,0,0]=2 109 B8R1.4 C[C@H]1CCCC(=O)N1 90463 [0,0,0,0,0,1|1,0,0]=2 110 B8R1.4 C[C@H]1CCC[C@H](C)N1 P21143 [0,0,0,0,0,1|2,0,1]=4 111 B8R1.4 C[C@H]1CN(C)CCN1 C14012 [0,0,0,0,0,1|3,0,0]=4 112 B8R1.4 C[C@H]1CN(C)CCN1 F12388 [0,0,0,0,0,1|3,0,0]=4 113 B8R1.4 C[C@H]1CN(C)CCN1 P11099 [0,0,0,0,0,1|3,0,0]=4 114 B8R1.4 C[C@H]1CN(C)CCN1 S10064 [0,0,0,0,0,1|3,0,0]=4 115 B8R1.4 C[C@H]1CNCC(=O)N1 P13905 [0,0,0,0,0,1|2,0,0]=3 116 B8R1.4 C[C@H]1C[C@@H](O)CCN1 P12569 [0,0,0,0,0,1|1,0,2]=4 117 B8R1.4 N[C@@H]1COCC(=O)C1 F51972 [0,0,0,0,0,1|3,0,0]=4 118 B8R1.4 O=C1C=C(Cl)CCC1 D86029 [0,0,0,0,0,1|2,0,1]=4 119 B8R1.4 O=C1CCC[C@H](O)C1 P16037 [0,0,0,0,0,1|2,0,0]=3 120 B8R1.4 O=C1C[C@@H](F)CCN1 P19310 [0,0,0,0,0,1|3,0,0]=4 121 B8R1.5 C=C1CCCNC1=O D80229 [0,0,0,0,0,1|1,0,2]=4 122 B8R1.5 CC1CCNCC1O 38881 [0,0,0,0,0,1|1,0,2]=4 123 B8R1.5 CC1COCCC1N F13602 [0,0,0,0,0,1|1,0,1]=3 124 B8R1.5 CC1NCCCC1O W19147 [0,0,0,0,0,1|1,0,2]=4 125 B8R1.5 CC1NCCSC1C AT25273 [0,0,0,0,0,1|1,1,1]=4 126 B8R1.5 CN1CCCCC1=O C16744 [0,0,0,0,0,1|2,0,0]=3 127 B8R1.5 CN1CCSCC1=O AT12016 [0,0,0,0,0,1|2,0,0]=3 128 B8R1.5 C[C@@H]1CCNC[C@@H]1O 38884 [0,0,0,0,0,1|1,0,2]=4 129 B8R1.5 C[C@@H]1CNCC[C@@H]1O A11539 [0,0,0,0,0,1|1,0,2]=4 130 B8R1.5 C[C@@H]1NCCN[C@H]1C AT24345 [0,0,0,0,0,1|2,0,1]=4 131 B8R1.5 C[C@H]1CCNCC1=O P13522 [0,0,0,0,0,1|1,0,0]=2 132 B8R1.5 C[C@H]1CCNC[C@@H]1O P12384 [0,0,0,0,0,1|1,0,2]=4 133 B8R1.5 C[C@H]1CCNC[C@@H]1O W19323 [0,0,0,0,0,1|1,0,2]=4 134 B8R1.5 C[C@H]1CCOCC1=O F53480 [0,0,0,0,0,1|1,0,0]=2 135 B8R1.5 NC1CCOCC1O AT20154 [0,0,0,0,0,1|2,0,1]=4 136 B8R1.5 N[C@H]1CCCNC1=O 51548 [0,0,0,0,0,1|2,0,0]=3 137 B8R1.5 N[C@H]1CCOC[C@@H]1O AT20174 [0,0,0,0,0,1|2,0,1]=4 138 B8R1.5 N[C@H]1CCOC[C@@H]1O P19349 [0,0,0,0,0,1|2,0,1]=4 139 B8R1.5 O=C1CCCC=C1I 62778 [0,0,0,0,0,1|2,0,1]=4 140 B8R1.5 O=C1CCNC[C@@H]1Br F13559 [0,0,0,0,0,1|2,0,0]=3 141 B8R1.5 O=C1CCNC[C@@H]1Br F13560 [0,0,0,0,0,1|2,0,0]=3 142 B8R1.5 O=C1CCNC[C@@H]1F P11685 [0,0,0,0,0,1|2,0,0]=3 143 B8R1.5 O=C1NCCNC1=O AT12017 [0,0,0,0,0,1|2,0,1]=4 144 B8R1.5 O=C1OCCC=C1Br AC2797 [0,0,0,0,0,1|2,0,1]=4 145 B5R0.1 C=C(C)CCC D91296 [1,0,1,0,0,0|1,0,1]=4 146 B5R0.1 CC#CC(C)=O AC8567 [1,0,1,0,0,0|1,0,1]=4 147 B5R0.1 CC(=O)CCBr D82681 [1,0,1,0,0,0|1,0,0]=3 148 B5R0.1 CCC[C@H](C)N N10856 [1,0,1,0,0,0|1,0,1]=4 149 B5R0.1 CCC[C@H](C)N N15476 [1,0,1,0,0,0|1,0,1]=4 150 B5R0.1 CNCC(C)=O 72642 [1,0,1,0,0,0|1,0,0]=3 151 B5R0.1 CONC(C)=O AT24901 [1,0,1,0,0,0|1,0,0]=3 152 B5R0.1 CONC(N)=O AT24902 [1,0,1,0,0,0|2,0,0]=4 153 B5R0.1 C[C@H](N)CCO 83613 [1,0,1,0,0,0|1,0,1]=4 154 B5R0.1 C[C@H](N)CCO 83649 [1,0,1,0,0,0|1,0,1]=4 155 B5R0.1 C[C@H](O)CCN D77181 [1,0,1,0,0,0|1,0,1]=4 156 B5R0.1 C[C@H](O)CCN D77194 [1,0,1,0,0,0|1,0,1]=4 157 B5R0.1 C[S@](=O)CCN AT24516 [1,0,1,0,0,0|2,0,0]=4 158 B5R0.1 C[S@](=O)CCN AT24517 [1,0,1,0,0,0|2,0,0]=4 159 B5R0.1 C[S@](=O)CCO E72546 [1,0,1,0,0,0|1,0,0]=3 160 B5R0.1 C\C=C/C(C)C T72834 [1,0,1,0,0,0|1,0,1]=4 161 B5R0.1 N=C(N)CCO AT21673 [1,0,1,0,0,0|2,0,0]=4 162 B5R0.1 NCCC(=O)O T70551 [1,0,1,0,0,0|2,0,0]=4 163 B5R0.1 NCCC(N)=O AC6190 [1,0,1,0,0,0|2,0,0]=4 164 B5R0.1 [2H]C(=O)OCC D98566 [1,0,1,0,0,0|1,0,1]=4 165 B5R0.2 C#CCCOC AC9661 [1,0,1,0,0,0|1,0,1]=4 166 B5R0.2 C=CCCON S12259 [1,0,1,0,0,0|2,0,0]=4 167 B5R0.2 CCCCNN AC6660 [1,0,1,0,0,0|2,0,0]=4 168 B5R0.2 CCCCNO AT14838 [1,0,1,0,0,0|1,0,1]=4 169 B5R0.2 COCCNN AC7088 [1,0,1,0,0,0|2,0,0]=4 170 B5R0.2 CONCCO AT24903 [1,0,1,0,0,0|2,0,0]=4 171 B5R0.2 C\C=C\CCN AT22492 [1,0,1,0,0,0|1,0,1]=4 172 B5R0.2 [2H]OCCCC D98922 [1,0,1,0,0,0|2,0,0]=4 173 B5R0.3 C#C[C@@H](C)CC W11641 [1,0,1,0,0,0|1,0,1]=4 174 B5R0.3 C=C(CC)CBr C77504 [1,0,1,0,0,0|2,0,0]=4 175 B5R0.3 C=C(CC)CC D90428 [1,0,1,0,0,0|1,0,0]=3 176 B5R0.3 CCC(=O)CCl AT22640 [1,0,1,0,0,0|1,0,0]=3 177 B5R0.3 CCP(Cl)CC A12755 [1,0,1,0,0,0|2,0,0]=4 178 B5R0.3 CC[C@H](C)CBr D86395 [1,0,1,0,0,0|1,0,1]=4 179 B5R0.3 CC[C@H](C)CN 88661 [1,0,1,0,0,0|1,0,1]=4 180 B5R0.3 CC[C@H](C)CO 88660 [1,0,1,0,0,0|0,0,2]=4 181 B5R0.3 CC[C@H](C)NN AB8698 [1,0,1,0,0,0|2,0,0]=4 182 B5R0.3 CC[C@H](C)ON AT14504 [1,0,1,0,0,0|1,0,1]=4 183 B5R0.3 CO[C@@H](C)CN 91000 [1,0,1,0,0,0|1,0,1]=4 184 B5R0.3 O=C[C@@H](O)CO C15860 [1,0,1,0,0,0|2,0,0]=4 185 B5R0.3 O=C[C@@H](O)CO S10019 [1,0,1,0,0,0|2,0,0]=4 186 B5R0.3 [2H]N(CC)CC D98468 [1,0,1,0,0,0|2,0,0]=4 187 B5R0.5 CC(=O)[C@H](C)N 91522 [1,0,1,0,0,0|1,0,0]=3 188 B5R0.5 CC(C)C(=O)O A11457 [1,0,1,0,0,0|1,0,0]=3 189 B5R0.5 CC(C)S(=O)[O-] AT25017 [1,0,1,0,0,0|2,0,0]=4 190 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,0,1,0,0,0|1,0,0]=3 191 B5R0.5 CC(C)[C@H](C)Br AT23713 [1,0,1,0,0,0|1,0,1]=4 192 B5R0.5 CC(C)[C@H](C)N A12293 [1,0,1,0,0,0|1,0,1]=4 193 B5R0.5 CC(C)[S@](=O)[O-] C11403 [1,0,1,0,0,0|2,0,0]=4 194 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,0,1,0,0,0|2,0,0]=4 195 B5R0.5 C[C@H](F)C(=O)O 36890 [1,0,1,0,0,0|2,0,0]=4 196 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,0,1,0,0,0|2,0,0]=4 197 B5R0.5 C[C@H](O)C(=N)N F21307 [1,0,1,0,0,0|2,0,0]=4 198 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [1,0,1,0,0,0|1,0,1]=4 199 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,0,1,0,0,0|2,0,0]=4 200 B5R0.5 [2H]C(=O)N(C)C D99052 [1,0,1,0,0,0|2,0,0]=4 201 B5R0.5 [2H]N(C)C(C)=O D99692 [1,0,1,0,0,0|2,0,0]=4 202 B5R1.1 C1=NCCO1 F18129 [2,0,0,0,0,0|1,0,1]=4 203 B5R1.1 C1=NNCC1 F12428 [2,0,0,0,0,0|2,0,0]=4 204 B5R1.1 C1CNOC1 F14141 [2,0,0,0,0,0|1,0,1]=4 205 B7R0.2 CC(C)CC(=O)CN F50535 [0,1,1,0,0,0|2,0,0]=4 206 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,1,1,0,0,0|2,0,0]=4 207 B7R0.3 CCC(=O)OCOC D72002 [0,1,1,0,0,0|1,0,0]=3 208 B7R0.3 CCCNC(=O)CN C78397 [0,1,1,0,0,0|2,0,0]=4 209 B7R0.3 CNC(=O)NCCO AT23083 [0,1,1,0,0,0|1,0,0]=3 210 B7R0.3 CNC(=O)OCCO AT13707 [0,1,1,0,0,0|1,0,0]=3 211 B7R0.3 COC(=O)CCCN 32601 [0,1,1,0,0,0|2,0,0]=4 212 B7R0.3 COC(=O)NCCN AT13709 [0,1,1,0,0,0|2,0,0]=4 213 B7R0.3 COC(=O)\C=C\CO AT12483 [0,1,1,0,0,0|1,0,1]=4 214 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,1,1,0,0,0|2,0,0]=4 215 B7R0.5 CC(C)C(=O)NCO 81303 [0,1,1,0,0,0|1,0,0]=3 216 B7R0.5 CC(C)[C@@H](N)CCO F53378 [0,1,1,0,0,0|1,0,1]=4 217 B7R0.5 CC(C)[C@@H](N)CCO F53539 [0,1,1,0,0,0|1,0,1]=4 218 B7R0.5 CC(C)[C@@H](N)CCO F53816 [0,1,1,0,0,0|1,0,1]=4 219 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [0,1,1,0,0,0|2,0,0]=4 220 B7R0.5 CN(C)C(=O)CCCl F53638 [0,1,1,0,0,0|2,0,0]=4 221 B7R0.5 CN(C)C(=O)CCN P17578 [0,1,1,0,0,0|2,0,0]=4 222 B7R0.7 CCC[C@H](N)CCO N15481 [0,1,1,0,0,0|1,0,1]=4 223 B7R0.7 CCC[C@H](N)CCO N15482 [0,1,1,0,0,0|1,0,1]=4 224 B7R0.7 CCOC(=O)CCN F19878 [0,1,1,0,0,0|1,0,0]=3 225 B7R0.7 CCSC(=O)OCI C77591 [0,1,1,0,0,0|2,0,0]=4 226 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,1,1,0,0,0|0,1,0]=3 227 B7R0.7 O=C(CCBr)CCBr 52047 [0,1,1,0,0,0|1,0,0]=3 228 B7R0.10 CCC(C)C(N)CO D75056 [0,1,1,0,0,0|1,0,1]=4 229 B7R0.10 CNC(=O)[C@@H](N)CO N10757 [0,1,1,0,0,0|1,0,0]=3 230 B7R0.10 COC(=O)[C@@H](Br)CF AT23055 [0,1,1,0,0,0|2,0,0]=4 231 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,1,1,0,0,0|2,0,0]=4 232 B7R0.10 COC(=O)[C@@H](F)CN 94842 [0,1,1,0,0,0|2,0,0]=4 233 B7R0.10 COC(=O)[C@@H](N)CO D87908 [0,1,1,0,0,0|1,0,0]=3 234 B7R0.10 COC(=O)[C@@H](O)CN A11345 [0,1,1,0,0,0|2,0,0]=4 235 B7R0.11 C=CC(C)(C)CCC T70796 [0,1,1,0,0,0|2,0,0]=4 236 B7R0.11 CCOC(C)(C)C=O F20263 [0,1,1,0,0,0|0,0,0]=2 237 B7R0.11 CCOC(C)(C)CC D78478 [0,1,1,0,0,0|1,0,1]=4 238 B7R0.11 CCS(=O)(=O)CCN AT25558 [0,1,1,0,0,0|2,0,0]=4 239 B7R0.11 CNS(=O)(=O)CCO AT20622 [0,1,1,0,0,0|2,0,0]=4 240 B7R0.11 COCC(C)(C)C=O D84794 [0,1,1,0,0,0|2,0,0]=4 241 B7R0.13 CC[C@](C)(N)C(=O)O 75102 [0,1,1,0,0,0|2,0,0]=4 242 B7R0.13 COC(C)(C)C(=N)N AT24383 [0,1,1,0,0,0|2,0,0]=4 243 B7R0.13 COC(C)(C)C(C)=O S10204 [0,1,1,0,0,0|0,0,0]=2 244 B7R0.15 CCC(CC)C(N)=O AC2944 [0,1,1,0,0,0|2,0,0]=4 245 B7R0.15 CC[C@@H](CN)C(=O)O 97589 [0,1,1,0,0,0|2,0,0]=4 246 B7R0.15 COC(OC)C(=O)O AT19758 [0,1,1,0,0,0|1,0,0]=3 247 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,1,1,0,0,0|0,0,2]=4 248 B7R0.1 C=CCCCCCCl I11994 [0,1,1,0,0,0|2,0,0]=4 249 B7R0.1 C=CCCCCCO F14745 [0,1,1,0,0,0|2,0,0]=4 250 B7R0.1 COCCOCCN F50617 [0,1,1,0,0,0|2,0,0]=4 251 B7R0.1 COCCOCCS AT10124 [0,1,1,0,0,0|2,0,0]=4 252 B7R0.1 C\C=C/CCCCC T72919 [0,1,1,0,0,0|2,0,0]=4 253 B7R0.1 O=CCCCCCCl 24359 [0,1,1,0,0,0|1,0,0]=3 254 B7R0.4 CC(C)OCCON AT14483 [0,1,1,0,0,0|2,0,0]=4 255 B7R0.4 CCCCCC(N)=S W19000 [0,1,1,0,0,0|1,1,0]=4 256 B7R0.4 CCNCCC(N)=O A11725 [0,1,1,0,0,0|1,0,0]=3 257 B7R0.4 CC\C=C/CC(=O)O F18341 [0,1,1,0,0,0|1,0,1]=4 258 B7R0.4 CNCCCC(N)=O AB11605 [0,1,1,0,0,0|2,0,0]=4 259 B7R0.4 NC(=O)CCCCBr AC9465 [0,1,1,0,0,0|2,0,0]=4 260 B7R0.4 NC(=O)CCCCCl AC5718 [0,1,1,0,0,0|2,0,0]=4 261 B7R0.4 NCCCCC(N)=O AC3685 [0,1,1,0,0,0|2,0,0]=4 262 B7R1.1 CCC1CCCC1 T71889 [1,1,0,0,0,0|1,0,1]=4 263 B7R1.1 CC[C@H]1CCCN1 N12693 [1,1,0,0,0,0|1,0,1]=4 264 B7R1.1 CN[C@H]1CCOC1 P13110 [1,1,0,0,0,0|1,0,1]=4 265 B7R1.1 CN[C@H]1CCOC1 P13111 [1,1,0,0,0,0|1,0,1]=4 266 B7R1.1 ClC[C@H]1CCCN1 87778 [1,1,0,0,0,0|1,0,1]=4 267 B7R1.1 ClC[C@H]1CCCN1 D76474 [1,1,0,0,0,0|1,0,1]=4 268 B7R1.1 ClC[C@H]1CCOC1 N12624 [1,1,0,0,0,0|1,0,1]=4 269 B7R1.1 FC[C@H]1CCCN1 AT24807 [1,1,0,0,0,0|1,0,1]=4 270 B7R1.1 FC[C@H]1CCCN1 P12668 [1,1,0,0,0,0|1,0,1]=4 271 B7R1.1 NC[C@H]1CCCN1 C16283 [1,1,0,0,0,0|1,0,1]=4 272 B7R1.1 NC[C@H]1CCCN1 FD10638 [1,1,0,0,0,0|1,0,1]=4 273 B7R1.1 NC[C@H]1CCCN1 S10708 [1,1,0,0,0,0|1,0,1]=4 274 B7R1.1 NC[C@H]1CCOC1 68889 [1,1,0,0,0,0|1,0,1]=4 275 B7R1.1 NN[C@H]1CCOC1 91992 [1,1,0,0,0,0|1,0,1]=4 276 B7R1.1 NN[C@H]1CCOC1 C93321 [1,1,0,0,0,0|1,0,1]=4 277 B7R1.1 NN[C@H]1CCOC1 F15303 [1,1,0,0,0,0|1,0,1]=4 278 B7R1.1 OC[C@H]1CCCN1 11147 [1,1,0,0,0,0|1,0,1]=4 279 B7R1.2 CC1CC(O)CN1 AT24888 [1,1,0,0,0,0|1,0,1]=4 280 B7R1.2 CC1CNC(C)C1 83923 [1,1,0,0,0,0|1,0,1]=4 281 B7R1.2 CN1CCC(=O)C1 64219 [1,1,0,0,0,0|1,0,0]=3 282 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [1,1,0,0,0,0|2,0,0]=4 283 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [1,1,0,0,0,0|2,0,0]=4 284 B7R1.2 C[C@@H]1C[C@H](F)CN1 73102 [1,1,0,0,0,0|1,0,1]=4 285 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [1,1,0,0,0,0|1,0,1]=4 286 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [1,1,0,0,0,0|2,0,0]=4 287 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [1,1,0,0,0,0|2,0,0]=4 288 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [1,1,0,0,0,0|1,0,0]=3 289 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [1,1,0,0,0,0|1,0,1]=4 290 B7R1.2 O=C1CCC(=S)N1 N13285 [1,1,0,0,0,0|2,0,0]=4 291 B7R1.2 O=C1CC[C@H](F)C1 P11910 [1,1,0,0,0,0|1,0,0]=3 292 B7R1.2 O=C1CN[C@@H](S)S1 T72832 [1,1,0,0,0,0|2,0,0]=4 293 B7R1.2 O=C1C[C@H](S)CN1 39278 [1,1,0,0,0,0|2,0,0]=4 294 B7R1.14 CC1(C)NCCO1 A51220 [1,1,0,0,0,0|1,0,0]=3 295 B7R1.14 CC1(N)CCCC1 F50575 [1,1,0,0,0,0|1,0,1]=4 296 B7R1.14 C[C@]1(N)CCOC1 AT12753 [1,1,0,0,0,0|1,0,1]=4 297 B7R1.8 CN1CC[C@@H]1CN P13167 [0,1,0,0,1,0|2,0,0]=4 298 B7R1.8 CN1CC[C@@H]1CN P13169 [0,1,0,0,1,0|2,0,0]=4 299 B7R1.8 CN1CC[C@@H]1CN P15774 [0,1,0,0,1,0|2,0,0]=4 300 B7R1.8 CN1CC[C@@H]1CN P15856 [0,1,0,0,1,0|2,0,0]=4 301 B7R1.8 N#C[C@H]1CCC1=O 98576 [0,1,0,0,1,0|0,0,1]=3 302 B7R1.8 OC[C@H]1CC[C@@H]1O D79582 [0,1,0,0,1,0|0,0,2]=4 303 B9R1.2 CC[C@H]1CC(=O)CCN1 S10989 [0,1,0,0,0,1|1,0,0]=3 304 B9R1.2 COC1=CC(=O)CCC1 63648 [0,1,0,0,0,1|1,0,1]=4 305 B9R1.34 CC1CC(=O)CC(C)N1 F12422 [0,1,0,0,0,1|1,0,0]=3 306 B9R1.34 CC1CC(=O)CC(C)S1 89934 [0,1,0,0,0,1|0,1,0]=3 307 B9R1.34 CC1CC(O)CC(C)O1 AT13096 [0,1,0,0,0,1|0,0,2]=4 308 B9R1.34 C[C@H]1CC(=O)C[C@@H](C)N1 S11085 [0,1,0,0,0,1|1,0,0]=3 309 B9R1.34 C[C@H]1CC(=O)C[C@H](C)O1 P14538 [0,1,0,0,0,1|0,0,0]=2 310 B9R1.66 CC1(C)CC(=O)CCS1 89936 [0,1,0,0,0,1|0,1,0]=3 311 B9R1.66 CC1(C)C[C@@H](N)CCO1 32721 [0,1,0,0,0,1|1,0,1]=4 312 B9R1.66 C[C@H]1CS(=O)(=O)CCN1 AT10760 [0,1,0,0,0,1|2,0,0]=4 313 B9R1.66 C[C@H]1CS(=O)(=O)CCN1 AT10761 [0,1,0,0,0,1|2,0,0]=4 314 B9R1.15 CCN1CCCNC1=O AT26678 [0,1,0,0,0,1|2,0,0]=4 315 B9R1.15 CC[C@H]1CNCCC1=O O11002 [0,1,0,0,0,1|1,0,0]=3 316 B9R1.15 CN1CCOC[C@@H]1CN 27733 [0,1,0,0,0,1|2,0,0]=4 317 B9R1.15 CN1CCOC[C@@H]1CN 77625 [0,1,0,0,0,1|2,0,0]=4 318 B9R1.15 CO[C@H]1COCC[C@@H]1N AT20176 [0,1,0,0,0,1|1,0,1]=4 319 B9R1.15 CO[C@H]1COCC[C@@H]1N P15681 [0,1,0,0,0,1|1,0,1]=4 320 B9R1.15 C[C@@H]1OCCN[C@H]1CO 77689 [0,1,0,0,0,1|0,0,2]=4 321 B9R1.15 N#C[C@H]1CCNCC1=O AB9876 [0,1,0,0,0,1|1,0,1]=4 322 B9R1.15 O=C1CCCC[C@@H]1CO F18113 [0,1,0,0,0,1|1,0,0]=3 323 B9R1.15 O=C[C@@H]1CCCCC1=O AT23975 [0,1,0,0,0,1|1,0,1]=4 324 B9R1.40 C[C@H]1CNCCS1(=O)=O AT10753 [0,1,0,0,0,1|2,0,0]=4 325 B9R1.40 C[C@H]1CNCCS1(=O)=O AT10754 [0,1,0,0,0,1|2,0,0]=4 326 B9R1.40 C[C@H]1CNCCS1(=O)=O D75214 [0,1,0,0,0,1|2,0,0]=4 327 B9R1.24 O=S1(=O)CCC[C@@H]1CO AT13048 [0,2,0,0,0,0|2,0,0]=4 328 B9R1.33 COC[C@H]1CCNC1=O AT19084 [0,2,0,0,0,0|2,0,0]=4 329 B9R1.33 N#CCN1CCCC1=O W15995 [0,2,0,0,0,0|2,0,0]=4 330 B9R1.33 O=C1NCC[C@@H]1CCO AT19068 [0,2,0,0,0,0|2,0,0]=4 331 B9R1.41 CC(=O)[C@@H]1CCCC1=O F17111 [0,2,0,0,0,0|1,0,0]=3 332 B9R1.41 CC(C)[C@@H]1CCNC1=O D72753 [0,2,0,0,0,0|2,0,0]=4 333 B9R1.41 CN(C)[C@H]1CCNC1=O AT19092 [0,2,0,0,0,0|2,0,0]=4 334 B9R1.41 C[C@@H]1OCC[C@@H]1C(=O)O W10213 [0,2,0,0,0,0|0,0,1]=3 335 B9R1.132 C=C[C@@H]1CCC(=O)N1C 94190 [0,2,0,0,0,0|2,0,0]=4 336 B9R1.132 C=C[C@@H]1CCC(=O)N1C 94195 [0,2,0,0,0,0|2,0,0]=4 337 B9R1.132 CN1C(=O)CC[C@H]1C#N F13273 [0,2,0,0,0,0|2,0,0]=4 338 B9R1.132 CN1C(=O)CC[C@H]1C=O 94189 [0,2,0,0,0,0|2,0,0]=4 339 B9R1.132 CN1C(=O)CC[C@H]1C=O 94194 [0,2,0,0,0,0|2,0,0]=4 340 B9R1.132 CN[C@H]1CCN(C)C1=O AT19093 [0,2,0,0,0,0|2,0,0]=4 341 B9R1.202 C[C@]1(CO)CCNC1=O AT19085 [0,2,0,0,0,0|2,0,0]=4 342 B9R1.36 C[C@H]1CC(C)(C)NC1=O AT26047 [0,2,0,0,0,0|2,0,0]=4 343 B9R1.37 CC1C(O)CC(=O)N1C AT19118 [0,2,0,0,0,0|2,0,0]=4 344 B9R1.37 CN1C(=O)C[C@H](N)C1=O AT19101 [0,2,0,0,0,0|2,0,0]=4 345 B9R1.37 CN1C(=O)C[C@H](O)C1=O AT19102 [0,2,0,0,0,0|2,0,0]=4 346 B9R1.37 C[C@@H]1OC(O)[C@@H](O)[C@H]1O C15163 [0,2,0,0,0,0|0,0,2]=4 347 B9R1.37 C[C@H]1C(=O)CC(=O)N1C CS3303 [0,2,0,0,0,0|1,0,1]=4 348 B9R1.38 CC1(C)NC(=O)CC1=O 78084 [0,2,0,0,0,0|1,0,1]=4 349 B9R1.38 C[C@@H]1CC(=O)C(C)(C)C1 T72217 [0,2,0,0,0,0|1,0,0]=3 350 B9R1.106 CC1(C)C(=O)NC[C@@H]1N P14864 [0,2,0,0,0,0|2,0,0]=4 351 B9R1.138 CN1CCC(C)(C)C1=O F18102 [0,2,0,0,0,0|2,0,0]=4 352 B7R1.3 C=C1CCNCC1 33821 [0,0,1,1,0,0|2,0,0]=4 353 B7R1.3 CC1=CCOCC1 F17726 [0,0,1,1,0,0|1,0,1]=4 354 B7R1.3 O=S1CCOCC1 A51207 [0,0,1,1,0,0|1,0,0]=3 355 B7R1.3 S=C1CCCCC1 N16924 [0,0,1,1,0,0|1,1,0]=4 356 B7R1.6 OCC[C@H]1CCN1 D76473 [0,0,1,1,0,0|1,0,1]=4 357 B7R1.6 OCC[C@H]1CCN1 F50335 [0,0,1,1,0,0|1,0,1]=4 358 B7R1.21 OCCC1(O)CC1 33693 [0,0,1,1,0,0|0,0,2]=4 359 B7R1.22 CCC(=O)C1CC1 P11281 [0,0,1,1,0,0|1,0,0]=3 360 B7R1.22 NCC(=O)C1CC1 C77542 [0,0,1,1,0,0|2,0,0]=4 361 B7R1.25 CC1(C=O)CCC1 90943 [0,0,1,1,0,0|1,0,0]=3 362 B7R1.25 C[C@]1(CN)CCO1 D97140 [0,0,1,1,0,0|1,0,1]=4 363 B7R1.19 CC(=O)C1(F)CC1 W10354 [0,0,1,1,0,0|2,0,0]=4 364 B7R1.24 C1=CCCNCC1 C13802 [0,0,1,1,0,0|2,0,0]=4 365 B7R2.13 C1CC2CC2N1 P10693 [1,0,0,1,0,0|1,0,1]=4 366 B9R2.39 CC1=CC2CCC1C2 75573 [0,0,0,1,0,1|2,0,0]=4 367 B9R2.39 O=C1OC2CCC1C2 P17974 [0,0,0,1,0,1|1,0,0]=3 368 B9R2.3 C1C[C@@H]2CNC[C@@H]2O1 AT25846 [0,1,0,1,0,0|1,0,1]=4 369 B9R2.5 O=C1OCCC12CC2 33775 [0,1,0,1,0,0|2,0,0]=4 370 B5R1.2 C[C@H]1CCN1 71554 [1,0,0,0,1,0|1,0,0]=3 371 B5R1.2 O=C1CNC1 D87722 [1,0,0,0,1,0|1,0,0]=3 372 B5R1.4 C[C@H]1C[C@@H]1N 73029 [0,0,0,0,2,0|1,0,1]=4 373 B9R1.48 CN1CCCNC(=O)C1 AT20054 [0,0,0,0,0,2|2,0,0]=4 374 B9R1.5 CN1CCNCCC1=O AT20060 [0,0,0,0,0,2|2,0,0]=4 375 B9R1.5 C[C@@H]1OCCCNC1=O 73063 [0,0,0,0,0,2|0,0,0]=2 376 B9R1.5 N[C@H]1CSCCNC1=O C16734 [0,0,0,0,0,2|1,1,0]=4 377 B9R1.5 O=C1CCCCC[C@@H]1Br AT20921 [0,0,0,0,0,2|2,0,0]=4 378 B9R1.5 O=C1CCCCC[C@@H]1Cl T71318 [0,0,0,0,0,2|2,0,0]=4 379 B9R1.5 O=C1CCNCC[C@@H]1Br C90706 [0,0,0,0,0,2|2,0,0]=4 380 B9R1.5 O=C1NCCCC[C@@H]1Br F50955 [0,0,0,0,0,2|2,0,0]=4