0 B4R0.1 C#C[C@@H](C)O CS-0094046 [0,0,0,0,0,0|1,0,3]=4 1 B4R0.1 CC(=N)NO CS-W008635 [0,0,0,0,0,0|2,0,1]=3 2 B4R0.1 CC(=O)CN CS-W004850 [0,0,0,0,0,0|1,0,1]=2 3 B4R0.1 CC(=O)CO CS-0017823 [0,0,0,0,0,0|0,0,2]=2 4 B4R0.1 CC(C)ON CS-W008733 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.1 CC(N)CF CS-0107816 [0,0,0,0,0,0|2,0,2]=4 6 B4R0.1 CCC(=N)N CS-W019290 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CCS(=O)[O-] CS-0020098 [0,0,0,0,0,0|3,0,1]=4 8 B4R0.1 CNN(C)C CS-M2145 [0,0,0,0,0,0|4,0,0]=4 9 B4R0.1 C[C@@H](O)CO CS-W020032 [0,0,0,0,0,0|0,0,4]=4 10 B4R0.1 C[C@H](N)CO CS-B1303 [0,0,0,0,0,0|1,0,3]=4 11 B4R0.1 C[C@H](O)CN CS-W019029 [0,0,0,0,0,0|1,0,3]=4 12 B4R0.1 C[C@H](O)CO CS-0011520 [0,0,0,0,0,0|0,0,4]=4 13 B4R0.1 N=C(O)CBr CS-W007330 [0,0,0,0,0,0|2,0,2]=4 14 B4R0.1 N=C(O)CO CS-W016686 [0,0,0,0,0,0|1,0,3]=4 15 B4R0.1 ON=C(Br)Br CS-W008748 [0,0,0,0,0,0|3,0,1]=4 16 B4R0.1 [C@@H](C)(N)CN CS-W008537 [0,0,0,0,0,0|2,0,2]=4 17 B4R0.1 [C@H](C)(O)CCl CS-W005784 [0,0,0,0,0,0|1,0,3]=4 18 B3R0.1 CCON CS-0017502 [1,0,0,0,0,0|2,0,1]=4 19 B3R0.1 CNOC CS-D1361 [1,0,0,0,0,0|3,0,0]=4 20 B3R0.2 CC(=O)[O-] CS-0084981 [1,0,0,0,0,0|0,0,1]=2 21 B3R0.2 CC(N)=S CS-W018499 [1,0,0,0,0,0|1,1,0]=3 22 B3R0.2 CS(=O)[O-] CS-0019422 [1,0,0,0,0,0|1,0,1]=3 23 B3R0.2 O=C([O-])[O-] CS-B1764 [1,0,0,0,0,0|1,0,1]=3 24 B5R0.1 CC#CC(=O)O CS-W007936 [0,1,0,0,0,0|2,0,1]=4 25 B5R0.1 CC(=O)CC#N CS-W020196 [0,1,0,0,0,0|1,0,1]=3 26 B5R0.1 CC(=O)CCCl CS-W022162 [0,1,0,0,0,0|1,0,1]=3 27 B5R0.1 CN(C)NC=O CS-M2144 [0,1,0,0,0,0|2,0,0]=3 28 B5R0.1 CNCC(=O)O CS-W013507 [0,1,0,0,0,0|2,0,1]=4 29 B5R0.1 COCC(=O)O CS-W020123 [0,1,0,0,0,0|1,0,2]=4 30 B5R0.1 C\C(N)=C\C#N CS-0005803 [0,1,0,0,0,0|2,0,0]=3 31 B5R0.1 O=C(O)\C=C\Br CS-0063842 [0,1,0,0,0,0|2,0,0]=3 32 B5R0.3 CCC(=N)NO CS-D0340 [0,1,0,0,0,0|2,0,1]=4 33 B5R0.3 NNC(=O)CO CS-W006527 [0,1,0,0,0,0|2,0,0]=3 34 B5R0.5 C=C(F)C(=O)O CS-W005285 [0,1,0,0,0,0|1,0,1]=3 35 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [0,1,0,0,0,0|0,0,0]=1 36 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [0,1,0,0,0,0|1,0,1]=3 37 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [0,1,0,0,0,0|1,0,1]=3 38 B5R0.5 O=C(O)C(=O)O CS-W004907 [0,1,0,0,0,0|1,0,0]=2 39 B5R1.2 O=C1CNC1 CS-W019264 [0,0,0,1,0,0|1,0,1]=3 40 B5R1.2 O=C1COC1 CS-M1912 [0,0,0,1,0,0|0,0,2]=3 41 B5R1.2 O=C1CSC1 CS-B0978 [0,0,0,1,0,0|0,1,1]=3 42 B2R0.1 CNO CS-W007348 [2,0,0,0,0,0|1,0,1]=4 43 B2R0.1 CSC CS-0015151 [2,0,0,0,0,0|1,0,1]=4 44 B2R0.1 N=CN CS-W007673 [2,0,0,0,0,0|2,0,0]=4 45 B4R0.3 NS(=O)(=O)Cl CS-0008551 [1,1,0,0,0,0|2,0,0]=4 46 B4R0.3 O=S(=O)(O)O CS-W013315 [1,1,0,0,0,0|2,0,0]=4 47 B4R0.3 O=S(=O)([O-])[O-] CS-0021580 [1,1,0,0,0,0|2,0,0]=4 48 B4R0.3 O=S(=O)([O-])[O-] CS-B1716 [1,1,0,0,0,0|2,0,0]=4 49 B6R0.1 CC#CC(=O)OC CS-0066219 [0,2,0,0,0,0|1,0,1]=4 50 B6R0.1 CCOC(=O)C#N CS-0022374 [0,2,0,0,0,0|1,0,1]=4 51 B6R0.1 CCOC(=O)CO CS-W019892 [0,2,0,0,0,0|0,0,2]=4 52 B6R0.1 CNC(=O)CC#N CS-W018827 [0,2,0,0,0,0|1,0,1]=4 53 B6R0.1 COC(=O)C#CBr CS-0043861 [0,2,0,0,0,0|1,0,1]=4 54 B6R0.1 COC(=O)CCBr CS-W008728 [0,2,0,0,0,0|1,0,1]=4 55 B6R0.1 COC(=O)\C=C\I CS-0042162 [0,2,0,0,0,0|1,0,0]=3 56 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,2,0,0,0,0|1,0,1]=4 57 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,2,0,0,0,0|1,0,0]=3 58 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,2,0,0,0,0|0,0,1]=3 59 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,2,0,0,0,0|0,0,1]=3 60 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,2,0,0,0,0|0,0,2]=4 61 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,2,0,0,0,0|1,0,0]=3 62 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,2,0,0,0,0|0,0,2]=4 63 B6R0.3 C=CC(C)C(=O)O CS-0006592 [0,2,0,0,0,0|1,0,1]=4 64 B6R0.3 CC(C)C(=O)NN CS-0053723 [0,2,0,0,0,0|1,0,1]=4 65 B6R0.3 CCC(N)C(=O)O CS-W011306 [0,2,0,0,0,0|1,0,1]=4 66 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [0,2,0,0,0,0|1,0,1]=4 67 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [0,2,0,0,0,0|1,0,1]=4 68 B6R0.3 CN(C)C(=O)CBr CS-W017882 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.3 CN(C)C(=O)CN CS-0041045 [0,2,0,0,0,0|1,0,1]=4 70 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [0,2,0,0,0,0|1,0,1]=4 71 B6R0.3 COC(=O)C(C)N CS-W011040 [0,2,0,0,0,0|1,0,1]=4 72 B6R0.3 COC(=O)[C@H](C)N CS-W008772 [0,2,0,0,0,0|1,0,1]=4 73 B6R0.3 N[C@H](CCl)C(=O)O CS-0100201 [0,2,0,0,0,0|1,0,1]=4 74 B6R0.3 N[C@H](CS)C(=O)O CS-0046802 [0,2,0,0,0,0|1,0,1]=4 75 B6R0.3 N[C@H](CS)C(=O)O CS-W002074 [0,2,0,0,0,0|1,0,1]=4 76 B6R0.3 N[C@H](CS)C(=O)O CS-W019341 [0,2,0,0,0,0|1,0,1]=4 77 B6R0.3 [C@@H](C)(Cl)C(=O)OC CS-W011191 [0,2,0,0,0,0|1,0,1]=4 78 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [0,2,0,0,0,0|1,0,1]=4 79 B6R0.3 [C@H](C)(N)C(=O)OC CS-W007986 [0,2,0,0,0,0|1,0,1]=4 80 B6R0.4 C=CCCC(=O)O CS-W009138 [0,2,0,0,0,0|2,0,0]=4 81 B6R0.4 CC(=O)NCCN CS-W013694 [0,2,0,0,0,0|1,0,1]=4 82 B6R0.4 CC(=O)NCCO CS-W013689 [0,2,0,0,0,0|0,0,2]=4 83 B6R0.4 CO\C=C\C(C)=O CS-W013712 [0,2,0,0,0,0|0,0,1]=3 84 B6R1.2 CC1=CC=CS1 CS-W011331 [0,1,0,1,0,0|1,1,0]=4 85 B6R1.2 CC1=COC=N1 CS-0028372 [0,1,0,1,0,0|1,0,1]=4 86 B6R1.2 CC1=NN=CO1 CS-W018813 [0,1,0,1,0,0|2,0,0]=4 87 B6R1.2 CC1=NNC=N1 CS-M1664 [0,1,0,1,0,0|2,0,0]=4 88 B6R1.2 CC1=NON=C1 CS-0063186 [0,1,0,1,0,0|1,0,1]=4 89 B6R1.2 O=C1C=CCC1 CS-W011359 [0,1,0,1,0,0|1,0,0]=3 90 B6R1.2 O=C1C=CCO1 CS-W008270 [0,1,0,1,0,0|1,0,0]=3 91 B6R1.2 O=C1C=CNN1 CS-W004179 [0,1,0,1,0,0|2,0,0]=4 92 B6R1.2 O=C1CCOC1 CS-D1574 [0,1,0,1,0,0|0,0,2]=4 93 B6R1.2 O=C1NCCS1 CS-W023026 [0,1,0,1,0,0|2,0,0]=4 94 B6R1.3 O=CNC1CC1 CS-M1370 [0,1,0,1,0,0|1,0,1]=4 95 B6R1.5 NC1CC(=O)C1 CS-W005321 [0,1,0,1,0,0|1,0,1]=4