0 B6R1.2 BrC1=CSC=C1 B7562 [0,0,0,0,0,0|1,0,3]=4 1 B6R1.2 BrC1=CSC=N1 B12641 [0,0,0,0,0,0|2,0,2]=4 2 B6R1.2 BrC1=NSC=C1 B19313 [0,0,0,0,0,0|2,0,2]=4 3 B6R1.2 CC1CCNC1 M17094 [0,0,0,0,0,0|2,0,1]=3 4 B6R1.2 C[C@@H]1CCCN1 M7218 [0,0,0,0,0,0|3,0,1]=4 5 B6R1.2 C[C@H]1CCCN1 M3036 [0,0,0,0,0,0|3,0,1]=4 6 B6R1.2 F[C@H]1CCNC1 F12344 [0,0,0,0,0,0|2,0,1]=3 7 B6R1.2 NC1=CSC=N1 A19319 [0,0,0,0,0,0|2,0,2]=4 8 B6R1.2 NC1=NCCS1 A5327 [0,0,0,0,0,0|4,0,0]=4 9 B6R1.2 NC1=NCCS1 E5676 [0,0,0,0,0,0|4,0,0]=4 10 B6R1.2 N[C@@H]1CCNC1 A13883 [0,0,0,0,0,0|2,0,1]=3 11 B6R1.2 N[C@@H]1CCNC1 P6035 [0,0,0,0,0,0|2,0,1]=3 12 B6R1.2 N[C@H]1CCNC1 A6036 [0,0,0,0,0,0|2,0,1]=3 13 B6R1.2 N[C@H]1CCOC1 A19174 [0,0,0,0,0,0|1,1,1]=3 14 B6R1.2 O=C1C=CCC1 C18886 [0,0,0,0,0,0|1,0,1]=2 15 B6R1.2 O=C1C=CSN1 S19312 [0,0,0,0,0,0|1,0,2]=3 16 B6R1.2 O=C1CCSC1 T11319 [0,0,0,0,0,0|0,0,0]=0 17 B6R1.2 O=C1CC[NH2+]N1 P12961 [0,0,0,0,0,0|2,0,0]=2 18 B6R1.2 O=C1NCCO1 O11604 [0,0,0,0,0,0|3,0,0]=3 19 B6R1.2 O[C@@H]1CCNC1 P4795 [0,0,0,0,0,0|1,0,2]=3 20 B6R1.2 O[C@@H]1CCNC1 P4796 [0,0,0,0,0,0|1,0,2]=3 21 B6R1.2 O[C@@H]1CCOC1 H7200 [0,0,0,0,0,0|0,1,2]=3 22 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,0,0,0|1,0,2]=3 23 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,0,0,0|1,0,2]=3 24 B6R1.2 O[C@H]1CCNC1 P6678 [0,0,0,0,0,0|1,0,2]=3 25 B6R1.2 O[C@H]1CCOC1 H2612 [0,0,0,0,0,0|0,1,2]=3 26 B5R1.1 C1=CCNC1 P12964 [1,0,0,0,0,0|1,0,1]=3 27 B7R1.1 BrCC1CCCC1 B18461 [0,1,0,0,0,0|2,0,1]=4 28 B7R1.1 C(=O)C1=CSC=C1 T0722 [0,1,0,0,0,0|0,0,3]=4 29 B7R1.1 C(=O)C1=CSC=C1 T0722 [0,1,0,0,0,0|0,0,3]=4 30 B7R1.1 NCC1CCNC1 P13897 [0,1,0,0,0,0|2,0,1]=4 31 B7R1.1 O=CC1=CSC=N1 T17623 [0,1,0,0,0,0|1,0,2]=4 32 B7R1.2 CN1CCC(O)C1 P6737 [0,1,0,0,0,0|1,0,2]=4 33 B7R1.2 CN1CC[C@H](O)C1 M19385 [0,1,0,0,0,0|1,0,2]=4 34 B7R1.2 O=C1CCC(=O)C1 C13983 [0,1,0,0,0,0|1,0,0]=2 35 B7R1.2 O=C1CNC(=O)O1 O13300 [0,1,0,0,0,0|2,0,1]=4 36 B7R1.2 O=C1CSC(=O)N1 T0472 [0,1,0,0,0,0|1,0,1]=3 37 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,1,0,0,0,0|2,0,0]=3 38 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,0,0,0|2,0,0]=3 39 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,0,0,0|2,0,0]=3 40 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,1,0,0,0,0|2,0,0]=3 41 B7R1.2 OC1CCC(O)C1 C18885 [0,1,0,0,0,0|1,0,2]=4 42 B7R1.4 C=C1CCOC1=O M11697 [0,1,0,0,0,0|1,1,1]=4 43 B7R1.4 CC1OCCC1=O M5424 [0,1,0,0,0,0|0,1,0]=2 44 B7R1.4 CC1OCCC1S T12619 [0,1,0,0,0,0|0,2,1]=4 45 B7R1.4 CN1SC=CC1=O M5023 [0,1,0,0,0,0|1,0,2]=4 46 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,0,0,0|1,0,2]=4 47 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,0,0,0|1,0,2]=4 48 B7R1.4 N[C@@H]1CONC1=O C5656 [0,1,0,0,0,0|1,1,0]=3 49 B7R1.4 N[C@H]1CCC[C@@H]1O A13715 [0,1,0,0,0,0|1,0,2]=4 50 B7R1.4 N[C@H]1COC[C@@H]1O A15394 [0,1,0,0,0,0|0,1,2]=4 51 B7R1.4 O=C1OCCC1Br B11067 [0,1,0,0,0,0|2,0,0]=3 52 B5R0.1 CCCC(=O)O B18853 [0,0,1,0,0,0|2,0,0]=3 53 B5R0.1 CCC[C@H](C)O P4807 [0,0,1,0,0,0|1,0,2]=4 54 B5R0.1 CNCC(=O)O S18803 [0,0,1,0,0,0|2,0,0]=3 55 B5R0.1 COCC(=N)N M13846 [0,0,1,0,0,0|2,1,0]=4 56 B5R0.1 COC[C@@H](C)O M5850 [0,0,1,0,0,0|0,1,2]=4 57 B5R0.1 COC[C@H](C)O M5856 [0,0,1,0,0,0|0,1,2]=4 58 B5R0.1 CSCC(=N)N M13847 [0,0,1,0,0,0|2,0,0]=3 59 B5R0.1 C\C(I)=C\CI D16723 [0,0,1,0,0,0|2,0,1]=4 60 B5R0.1 N#CCC(N)=O C0404 [0,0,1,0,0,0|2,0,1]=4 61 B5R0.2 CNCCCN M14932 [0,0,1,0,0,0|2,0,1]=4 62 B5R0.3 C=C(CCl)CCl C19303 [0,0,1,0,0,0|3,0,0]=4 63 B5R0.3 COC(=O)CN G18901 [0,0,1,0,0,0|2,0,0]=3 64 B5R1.2 ClC1CCC1 C18781 [0,0,0,0,1,0|1,0,1]=3 65 B5R1.2 FC1CNC1 F12347 [0,0,0,0,1,0|2,0,1]=4 66 B5R1.2 FC1CNC1 F12347 [0,0,0,0,1,0|2,0,1]=4 67 B5R1.2 NC1CCC1 A18148 [0,0,0,0,1,0|1,0,1]=3 68 B5R1.2 NC1CNC1 A13816 [0,0,0,0,1,0|2,0,1]=4 69 B5R1.2 O=C1CCC1 C17719 [0,0,0,0,1,0|0,0,0]=1 70 B5R1.2 O=C1CCN1 A18280 [0,0,0,0,1,0|1,0,0]=2 71 B5R1.2 O=C1COC1 O19064 [0,0,0,0,1,0|0,1,0]=2 72 B5R1.2 OC1CNC1 H11075 [0,0,0,0,1,0|1,0,2]=4 73 B7R1.3 BrC1CCCCN1 B7610 [0,0,0,0,0,1|2,0,1]=4 74 B7R1.3 BrC1CCCNC1 B7611 [0,0,0,0,0,1|2,0,1]=4 75 B7R1.3 CC1CCCCN1 M6451 [0,0,0,0,0,1|2,0,1]=4 76 B7R1.3 CC1CCCNC1 P3032 [0,0,0,0,0,1|2,0,1]=4 77 B7R1.3 CC1CCNCC1 M11273 [0,0,0,0,0,1|2,0,1]=4 78 B7R1.3 CN1CCCCC1 M3042 [0,0,0,0,0,1|3,0,0]=4 79 B7R1.3 CN1CCNCC1 M12431 [0,0,0,0,0,1|3,0,0]=4 80 B7R1.3 CN1CCOCC1 C2066 [0,0,0,0,0,1|2,1,0]=4 81 B7R1.3 C[C@@H]1CNCCN1 R6055 [0,0,0,0,0,1|2,0,1]=4 82 B7R1.3 C[C@H]1CCCCN1 M3041 [0,0,0,0,0,1|2,0,1]=4 83 B7R1.3 ClC1CCNCC1 C7399 [0,0,0,0,0,1|2,0,1]=4 84 B7R1.3 FC1CCNCC1 F12346 [0,0,0,0,0,1|2,0,1]=4 85 B7R1.3 NC1CCCNC1 A11018 [0,0,0,0,0,1|2,0,1]=4 86 B7R1.3 NC1CCCNC1 P19410 [0,0,0,0,0,1|2,0,1]=4 87 B7R1.3 NC1CCCNC1 P7273 [0,0,0,0,0,1|2,0,1]=4 88 B7R1.3 NC1CCNCC1 A2317 [0,0,0,0,0,1|2,0,1]=4 89 B7R1.3 NC1CCNCC1 A8187 [0,0,0,0,0,1|2,0,1]=4 90 B7R1.3 NC1CCOCC1 A16695 [0,0,0,0,0,1|1,1,1]=4 91 B7R1.3 NC1CCOCC1 T11516 [0,0,0,0,0,1|1,1,1]=4 92 B7R1.3 NN1CCCCC1 A3686 [0,0,0,0,0,1|3,0,0]=4 93 B7R1.3 N[C@@H]1CCCNC1 A3658 [0,0,0,0,0,1|2,0,1]=4 94 B7R1.3 N[C@H]1CCCNC1 A11799 [0,0,0,0,0,1|2,0,1]=4 95 B7R1.3 O=C1C=CCCC1 C17765 [0,0,0,0,0,1|1,0,1]=3 96 B7R1.3 O=C1CCNCC1 P3649 [0,0,0,0,0,1|1,0,0]=2 97 B7R1.3 O=C1CCNCC1 P7276 [0,0,0,0,0,1|1,0,0]=2 98 B7R1.3 O=C1CCOCC1 T11055 [0,0,0,0,0,1|0,1,0]=2 99 B7R1.3 O=C1CNCCN1 P12440 [0,0,0,0,0,1|1,0,0]=2 100 B7R1.3 OC1CCCNC1 H6045 [0,0,0,0,0,1|1,0,2]=4 101 B7R1.3 OC1CCCNC1 P11038 [0,0,0,0,0,1|1,0,2]=4 102 B7R1.3 OC1CCNCC1 H0402 [0,0,0,0,0,1|1,0,2]=4 103 B7R1.3 OC1CCNCC1 H0402 [0,0,0,0,0,1|1,0,2]=4 104 B7R1.3 OC1CCNCC1 H5175 [0,0,0,0,0,1|1,0,2]=4 105 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,0,0,0,0,1|1,0,2]=4 106 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,0,0,0,0,1|1,0,2]=4 107 B7R1.3 O[C@H]1CCCNC1 P3031 [0,0,0,0,0,1|1,0,2]=4 108 B4R0.1 CC(=O)NO A3293 [1,0,1,0,0,0|1,1,0]=4 109 B4R0.1 CCC(=N)N P12993 [1,0,1,0,0,0|2,0,0]=4 110 B4R0.1 CC[C@@H](C)O B4806 [1,0,1,0,0,0|0,0,2]=4 111 B4R0.1 CC[C@H](C)O B4805 [1,0,1,0,0,0|0,0,2]=4 112 B4R0.1 CSC(=N)N M13864 [1,0,1,0,0,0|2,0,0]=4 113 B6R0.1 C=CC(=O)CCC H17062 [0,1,1,0,0,0|1,0,1]=4 114 B6R0.1 CCOC(=O)CN A14488 [0,1,1,0,0,0|2,0,0]=4 115 B6R0.1 CNCC(=O)OC M5408 [0,1,1,0,0,0|1,0,0]=3 116 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [0,1,1,0,0,0|1,0,1]=4 117 B6R0.2 C(C(=O)O)N(C)C D18801 [0,1,1,0,0,0|2,0,0]=4 118 B6R0.3 CCC(N)C(=O)O A2780 [0,1,1,0,0,0|2,0,0]=4 119 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,1,1,0,0,0|2,0,0]=4 120 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,1,0,0,0|2,0,0]=4 121 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,1,0,0,0|2,0,0]=4 122 B6R0.3 NCC(N)C(=O)O D14331 [0,1,1,0,0,0|2,0,0]=4 123 B6R0.3 NCC(N)C(=O)O D14332 [0,1,1,0,0,0|2,0,0]=4 124 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,1,1,0,0,0|2,0,0]=4 125 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,1,1,0,0,0|2,0,0]=4 126 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,1,0,0,0|1,0,0]=3 127 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,1,0,0,0|1,0,0]=3 128 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,1,0,0,0|1,0,0]=3 129 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,1,0,0,0|1,0,0]=3 130 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,1,1,0,0,0|1,1,0]=4 131 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,1,1,0,0,0|1,0,0]=3 132 B6R0.4 N=C(N)NCCS M17502 [0,1,1,0,0,0|2,0,0]=4 133 B6R0.4 NCCCC(=O)O A19243 [0,1,1,0,0,0|2,0,0]=4 134 B6R0.4 O=C(Cl)CCCCl C18875 [0,1,1,0,0,0|2,0,0]=4 135 B6R0.4 O=C([O-])CNCO S17161 [0,1,1,0,0,0|1,1,0]=4 136 B6R0.5 O=S(=O)([O-])CCS M1653 [0,1,1,0,0,0|2,0,0]=4 137 B6R1.4 CN1CCC1N A18235 [0,1,0,0,1,0|2,0,0]=4 138 B8R1.2 O=NN1CCOCC1 N17202 [0,1,0,0,0,1|1,1,0]=4 139 B8R1.3 CN1CCC(=O)CC1 M3185 [0,1,0,0,0,1|1,0,0]=3 140 B8R1.3 O=C1CCC(O)CC1 H15821 [0,1,0,0,0,1|1,0,0]=3 141 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [0,1,0,0,0,1|1,0,0]=3 142 B8R1.3 OC1CSC(O)CS1 D5391 [0,1,0,0,0,1|0,0,2]=4 143 B8R1.4 NC1=CC(=O)CCC1 A11848 [0,1,0,0,0,1|1,0,1]=4 144 B8R1.4 O=C1C=C(Cl)CCC1 C14310 [0,1,0,0,0,1|1,0,1]=4 145 B8R1.5 CC1CNCCC1=O M11274 [0,1,0,0,0,1|1,0,0]=3 146 B8R1.5 CC1CNCCC1=O M19160 [0,1,0,0,0,1|1,0,0]=3 147 B8R1.5 CC1NCCNC1=O M17109 [0,1,0,0,0,1|1,0,0]=3 148 B8R1.5 N[C@H]1CCCNC1=O A18130 [0,1,0,0,0,1|1,0,0]=3 149 B8R1.72 O=S1(=O)CCNCC1 T1545 [0,1,0,0,0,1|2,0,0]=4 150 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [0,2,0,0,0,0|2,0,0]=4 151 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,2,0,0,0,0|2,0,0]=4 152 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,2,0,0,0,0|2,0,0]=4 153 B8R1.7 O=C(O)C1CCNC1 P12835 [0,2,0,0,0,0|1,0,1]=4 154 B8R1.7 O=C(O)C1CCOC1 T15197 [0,2,0,0,0,0|0,1,1]=4 155 B8R1.7 O=C(O)[C@@H]1CSCN1 T17736 [0,2,0,0,0,0|1,0,1]=4 156 B8R1.11 C=CN1CCCC1=O P0980 [0,2,0,0,0,0|2,0,0]=4 157 B8R1.11 N#CC1CCCC1=O C17014 [0,2,0,0,0,0|1,0,0]=3 158 B8R1.11 O=C1CNCN1CO H13318 [0,2,0,0,0,0|2,0,0]=4 159 B8R1.18 N[C@@H]1CC(=O)OC1=O A18191 [0,2,0,0,0,0|2,0,0]=4 160 B8R1.50 O=C1CCC(=O)N1Br B12482 [0,2,0,0,0,0|2,0,0]=4 161 B8R1.50 O=C1CCC(=O)N1Cl C18802 [0,2,0,0,0,0|2,0,0]=4 162 B8R1.50 O=C1CCC(=O)N1O H0382 [0,2,0,0,0,0|2,0,0]=4 163 B6R1.11 CC(=O)C1CC1 C0960 [0,0,1,1,0,0|1,0,0]=3 164 B6R1.11 O=C(O)C1CC1 C1203 [0,0,1,1,0,0|2,0,0]=4 165 B6R1.1 C1CSCCN1 T4979 [0,0,1,1,0,0|1,0,1]=4