0 B5R0.1 CC#CC(=O)O CS-W007936 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.1 CC(=O)CC#N CS-W020196 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.1 CC(=O)CCCl CS-W022162 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CCOC(=N)N CS-W019160 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CCOC(=S)[S-] CS-W020193 [0,0,0,0,0,0|2,1,1]=4 5 B5R0.1 CN(C)NC=O CS-M2144 [0,0,0,0,0,0|4,0,0]=4 6 B5R0.1 CNCC(=O)O CS-W013507 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.1 COCC(=O)O CS-W020123 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.1 COC[C@H](C)O CS-0031378 [0,0,0,0,0,0|1,0,3]=4 9 B5R0.1 C\C(N)=C\C#N CS-0005803 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 O=C(O)\C=C\Br CS-0063842 [0,0,0,0,0,0|2,0,0]=2 11 B4R0.1 CC(=N)NO CS-W008635 [1,0,0,0,0,0|3,0,0]=4 12 B4R0.1 CC(=O)CN CS-W004850 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 CC(=O)CO CS-0017823 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 CCC(=N)N CS-W019290 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CCS(=O)[O-] CS-0020098 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 CNN(C)C CS-M2145 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.1 CC#CC(=O)OC CS-0066219 [0,1,0,0,0,0|0,0,2]=3 18 B6R0.1 CCOC(=O)C#N CS-0022374 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.1 CCOC(=O)CO CS-W019892 [0,1,0,0,0,0|1,0,1]=3 20 B6R0.1 CNC(=O)CC#N CS-W018827 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.1 COC(=O)C#CBr CS-0043861 [0,1,0,0,0,0|1,0,2]=4 22 B6R0.1 COC(=O)CCBr CS-W008728 [0,1,0,0,0,0|1,0,2]=4 23 B6R0.1 COC(=O)\C=C\I CS-0042162 [0,1,0,0,0,0|1,0,0]=2 24 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,1,0,0,0,0|0,0,0]=1 26 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,1,0,0,0,0|0,0,0]=1 27 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,1,0,0,0,0|0,0,0]=1 28 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.3 C=CC(C)C(=O)O CS-0006592 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.3 CCC(N)C(=O)O CS-W011306 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [0,1,0,0,0,0|1,0,2]=4 35 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.3 COC(=O)C(C)N CS-W011040 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.3 COC(=O)[C@H](C)N CS-W008772 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 [C@@H](C)(Cl)C(=O)OC CS-W011191 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.3 [C@H](C)(N)C(=O)OC CS-W007986 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.4 C=CCCC(=O)O CS-W009138 [0,1,0,0,0,0|1,0,2]=4 42 B6R0.4 CC(=O)NCCN CS-W013694 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.4 CC(=O)NCCO CS-W013689 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.4 CCOCC(=O)O CS-0071579 [0,1,0,0,0,0|1,0,2]=4 45 B6R0.4 CO\C=C\C(C)=O CS-W013712 [0,1,0,0,0,0|0,0,0]=1 46 B6R0.4 O=C(O)CCCBr CS-W016047 [0,1,0,0,0,0|1,0,2]=4 47 B6R1.2 CC1=CC=CS1 CS-W011331 [0,0,0,1,0,0|0,1,1]=3 48 B6R1.2 CC1=COC=N1 CS-0028372 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.2 CC1=NN=CO1 CS-W018813 [0,0,0,1,0,0|3,0,0]=4 50 B6R1.2 CC1=NNC=N1 CS-M1664 [0,0,0,1,0,0|3,0,0]=4 51 B6R1.2 CC1=NON=C1 CS-0063186 [0,0,0,1,0,0|3,0,0]=4 52 B6R1.2 CN1C=CC=N1 CS-W023191 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.2 ClC1=NNC=C1 CS-W021893 [0,0,0,1,0,0|3,0,0]=4 54 B6R1.2 IC1=NNC=C1 CS-D0881 [0,0,0,1,0,0|3,0,0]=4 55 B6R1.2 NC1=CC=NN1 CS-0032811 [0,0,0,1,0,0|3,0,0]=4 56 B6R1.2 O=C1C=CCC1 CS-W011359 [0,0,0,1,0,0|0,0,0]=1 57 B6R1.2 O=C1C=CCO1 CS-W008270 [0,0,0,1,0,0|1,0,0]=2 58 B6R1.2 O=C1C=CNN1 CS-W004179 [0,0,0,1,0,0|2,0,0]=3 59 B6R1.2 O=C1CCOC1 CS-D1574 [0,0,0,1,0,0|1,0,1]=3 60 B6R1.2 O=C1NCCS1 CS-W023026 [0,0,0,1,0,0|2,0,1]=4 61 B6R1.5 NC1CC(=O)C1 CS-W005321 [0,0,0,1,0,0|1,0,2]=4 62 B3R0.1 CNOC CS-D1361 [2,0,0,0,0,0|2,0,0]=4 63 B3R0.2 CC(=O)[O-] CS-0084981 [2,0,0,0,0,0|1,0,0]=3 64 B3R0.2 CC(N)=S CS-W018499 [2,0,0,0,0,0|1,1,0]=4 65 B3R0.2 CS(=O)[O-] CS-0019422 [2,0,0,0,0,0|2,0,0]=4 66 B3R0.2 O=C([O-])[O-] CS-B1764 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.3 NNC(=O)CO CS-W006527 [1,1,0,0,0,0|2,0,0]=4 68 B5R0.5 C=C(F)C(=O)O CS-W005285 [1,1,0,0,0,0|1,0,0]=3 69 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [1,1,0,0,0,0|1,0,0]=3 70 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.5 O=C(O)C(=O)O CS-W004907 [1,1,0,0,0,0|2,0,0]=4 73 B5R0.2 BrC\C=C\CBr CS-0017873 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.2 COC(=O)CC(=O)[O-] CS-M3561 [0,2,0,0,0,0|1,0,1]=4 76 B7R0.2 C\C(C=O)=C/N(C)C CS-M0504 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.2 [C@H](C)(O)CC(=O)OC CS-W011223 [0,2,0,0,0,0|0,0,2]=4 78 B7R0.3 COC(=O)CCCBr CS-W004701 [0,2,0,0,0,0|0,0,2]=4 79 B7R0.3 COC(=O)CCCCl CS-0001466 [0,2,0,0,0,0|0,0,2]=4 80 B7R0.5 CCOC(=O)C(=O)[O-] CS-0046170 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.5 CCOC(=O)[C@@H](C)N CS-W018066 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.7 CC#CC(=O)OCC CS-W009547 [0,2,0,0,0,0|0,0,2]=4 83 B7R0.7 CCOC(=O)CCBr CS-W007449 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.7 CCOC(=O)CNC CS-W020595 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.10 C=C(CBr)C(=O)OC CS-W017298 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.10 CC[C@@H](N)C(=O)OC CS-0059300 [0,2,0,0,0,0|0,0,2]=4 87 B7R0.10 COC(=O)C(=O)CBr CS-W008779 [0,2,0,0,0,0|1,0,0]=3 88 B7R0.4 CC(=O)OCCCCl CS-W017752 [0,2,0,0,0,0|0,0,2]=4 89 B7R0.4 CCO\C=C\C(=O)O CS-W019195 [0,2,0,0,0,0|1,0,0]=3 90 B7R0.4 COC\C=C\C(=O)O CS-0100437 [0,2,0,0,0,0|1,0,0]=3 91 B7R0.6 CC(=O)NN=C(C)C CS-M2558 [0,2,0,0,0,0|1,0,0]=3 92 B7R0.6 CC(=O)NNC(C)C CS-M2559 [0,2,0,0,0,0|1,0,1]=4 93 B5R1.2 O=C1CNC1 CS-W019264 [1,0,0,1,0,0|1,0,1]=4 94 B5R1.2 O=C1COC1 CS-M1912 [1,0,0,1,0,0|1,0,1]=4 95 B5R1.2 O=C1CSC1 CS-B0978 [1,0,0,1,0,0|1,0,1]=4 96 B7R1.1 BrCC1=CSC=C1 CS-0019157 [0,1,0,1,0,0|2,0,0]=4 97 B7R1.1 COC1=CSC=C1 CS-W008023 [0,1,0,1,0,0|2,0,0]=4 98 B7R1.1 NCC1=CC=CS1 CS-W007649 [0,1,0,1,0,0|0,1,1]=4 99 B7R1.1 O=CC1=CNC=C1 CS-D1061 [0,1,0,1,0,0|1,0,1]=4 100 B7R1.1 O=CC1=COC=C1 CS-M0782 [0,1,0,1,0,0|1,0,1]=4 101 B7R1.1 OCC1=CC=NO1 CS-D0212 [0,1,0,1,0,0|1,0,1]=4 102 B7R1.1 OCC1=COC=C1 CS-W007708 [0,1,0,1,0,0|2,0,0]=4 103 B7R1.1 OCC1=NNC=C1 CS-0052530 [0,1,0,1,0,0|2,0,0]=4 104 B7R1.2 CC1=CC=C(Br)S1 CS-W017381 [0,1,0,1,0,0|0,1,1]=4 105 B7R1.2 CC1=CN(C)C=N1 CS-0047070 [0,1,0,1,0,0|2,0,0]=4 106 B7R1.2 CC1=CN(C)N=C1 CS-W021288 [0,1,0,1,0,0|2,0,0]=4 107 B7R1.2 CC1=CN=C(C)N1 CS-W013729 [0,1,0,1,0,0|1,0,0]=3 108 B7R1.2 CC1=CN=C(N)S1 CS-WAA0121 [0,1,0,1,0,0|1,1,0]=4 109 B7R1.2 CC1=CNC(=S)N1 CS-0063879 [0,1,0,1,0,0|1,1,0]=4 110 B7R1.2 CC1=CNC(C)=C1 CS-W011342 [0,1,0,1,0,0|1,0,0]=3 111 B7R1.2 CC1=CSC(N)=N1 CS-W009130 [0,1,0,1,0,0|2,0,0]=4 112 B7R1.2 CC1=NC(Br)=CS1 CS-0044498 [0,1,0,1,0,0|2,0,0]=4 113 B7R1.2 CC1=NC(I)=CN1 CS-D0992 [0,1,0,1,0,0|2,0,0]=4 114 B7R1.2 CC1=NN=C(N)C1 CS-0031478 [0,1,0,1,0,0|2,0,0]=4 115 B7R1.2 CN1C=CC(O)=N1 CS-W004808 [0,1,0,1,0,0|1,0,1]=4 116 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [0,1,0,1,0,0|1,0,1]=4 117 B7R1.2 NC1=CC(=O)NN1 CS-W005676 [0,1,0,1,0,0|2,0,0]=4 118 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [0,1,0,1,0,0|1,0,1]=4 119 B7R1.2 O=C1CC(O)CN1 CS-W018808 [0,1,0,1,0,0|1,0,1]=4 120 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [0,1,0,1,0,0|0,0,1]=3 121 B7R1.2 O=C1C[C@@H](O)CN1 CS-W013709 [0,1,0,1,0,0|1,0,1]=4 122 B7R1.3 CC1=NC=CC=N1 CS-W016665 [0,1,0,1,0,0|1,0,1]=4 123 B7R1.3 O=C1C=NC=CN1 CS-W013733 [0,1,0,1,0,0|1,0,1]=4 124 B7R1.3 O=C1CCNCC1 CS-W018762 [0,1,0,1,0,0|0,0,2]=4 125 B7R1.3 O=C1CCNCC1 CS-W020094 [0,1,0,1,0,0|0,0,2]=4 126 B7R1.3 O=C1COCCN1 CS-D1427 [0,1,0,1,0,0|1,0,1]=4 127 B7R1.3 O=C1COCCO1 CS-0031423 [0,1,0,1,0,0|1,0,1]=4 128 B7R1.3 O=C1CSCCN1 CS-W019146 [0,1,0,1,0,0|1,0,1]=4 129 B7R1.3 O=C1N=CC=CN1 CS-W002079 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.3 OC1=NCCC=C1 CS-W006454 [0,1,0,1,0,0|0,0,1]=3 131 B7R1.4 CC1=C(Cl)SC=C1 CS-W013401 [0,1,0,1,0,0|2,0,0]=4 132 B7R1.4 CC1=CNN=C1C CS-W005197 [0,1,0,1,0,0|2,0,0]=4 133 B7R1.4 CC1=NNC=C1I CS-W022199 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.4 CN1N=CC=C1O CS-W008402 [0,1,0,1,0,0|1,0,1]=4 135 B7R1.4 N[C@H]1CCOC1=O CS-0022019 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.4 O=C1CCC=C1O CS-W019237 [0,1,0,1,0,0|0,0,0]=2 137 B7R1.4 O=C1NCCC1O CS-W005201 [0,1,0,1,0,0|1,0,1]=4 138 B7R1.4 O=C1OCCC1O CS-W013699 [0,1,0,1,0,0|1,0,1]=4 139 B7R1.22 COC(=O)[C@H]1CO1 CS-B1238 [0,1,0,1,0,0|1,0,1]=4