0 B5R0.1 CC#CC(=O)O CS-W007936 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 CC(=O)CC#N CS-W020196 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 CC(=O)CCCl CS-W022162 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CCOC(=N)N CS-W019160 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CCOC(=S)[S-] CS-W020193 [0,0,0,0,0,0|1,1,2]=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|3,0,1]=4 7 B5R0.1 COCC(=O)O CS-W020123 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 C\C(N)=C\C#N CS-0005803 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 O=C(O)\C=C\Br CS-0063842 [0,0,0,0,0,0|3,0,0]=3 10 B4R0.1 CC(=N)NO CS-W008635 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 CC(=O)CN CS-W004850 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 CC(=O)CO CS-0017823 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 CC(C)ON CS-W008733 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.1 CC#CC(=O)OC CS-0066219 [0,1,0,0,0,0|1,0,2]=4 15 B6R0.1 CCOC(=O)C#N CS-0022374 [0,1,0,0,0,0|0,0,3]=4 16 B6R0.1 CCOC(=O)CO CS-W019892 [0,1,0,0,0,0|0,0,2]=3 17 B6R0.1 CNC(=O)CC#N CS-W018827 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.1 COC(=O)C#CBr CS-0043861 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.1 COC(=O)CCBr CS-W008728 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.1 COC(=O)\C=C\I CS-0042162 [0,1,0,0,0,0|2,0,0]=3 21 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,1,0,0,0,0|1,0,2]=4 22 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,1,0,0,0,0|1,0,1]=3 23 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,1,0,0,0,0|1,0,1]=3 24 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,1,0,0,0,0|3,0,0]=4 26 B6R0.3 C=CC(C)C(=O)O CS-0006592 [0,1,0,0,0,0|2,0,0]=3 27 B6R0.4 C=CCCC(=O)O CS-W009138 [0,1,0,0,0,0|2,0,0]=3 28 B6R0.4 CC(=O)NCCN CS-W013694 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.4 CC(=O)NCCO CS-W013689 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.4 CCOCC(=O)O CS-0071579 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.4 CO\C=C\C(C)=O CS-W013712 [0,1,0,0,0,0|1,0,1]=3 32 B6R1.2 CC1=CC=CS1 CS-W011331 [0,0,0,1,0,0|1,1,0]=3 33 B6R1.2 CC1=COC=N1 CS-0028372 [0,0,0,1,0,0|3,0,0]=4 34 B6R1.2 CC1=NN=CO1 CS-W018813 [0,0,0,1,0,0|2,0,0]=3 35 B6R1.2 CC1=NNC=N1 CS-M1664 [0,0,0,1,0,0|3,0,0]=4 36 B6R1.2 CN1C=CC=N1 CS-W023191 [0,0,0,1,0,0|3,0,0]=4 37 B6R1.2 NC1CC=CC1 CS-W022621 [0,0,0,1,0,0|2,0,1]=4 38 B6R1.2 O=C1C=CCC1 CS-W011359 [0,0,0,1,0,0|1,0,1]=3 39 B6R1.2 O=C1C=CCO1 CS-W008270 [0,0,0,1,0,0|0,0,2]=3 40 B6R1.2 O=C1C=CNN1 CS-W004179 [0,0,0,1,0,0|2,0,1]=4 41 B6R1.2 O=C1CCOC1 CS-D1574 [0,0,0,1,0,0|2,0,1]=4 42 B6R1.5 NC1CC(=O)C1 CS-W005321 [0,0,0,1,0,0|2,0,1]=4 43 B3R0.1 CCON CS-0017502 [2,0,0,0,0,0|1,0,1]=4 44 B3R0.1 CNOC CS-D1361 [2,0,0,0,0,0|1,0,1]=4 45 B3R0.2 CC(=O)[O-] CS-0084981 [2,0,0,0,0,0|0,0,1]=3 46 B3R0.2 CC(N)=S CS-W018499 [2,0,0,0,0,0|1,1,0]=4 47 B3R0.2 CS(=O)[O-] CS-0019422 [2,0,0,0,0,0|1,0,1]=4 48 B3R0.2 O=C([O-])[O-] CS-B1764 [2,0,0,0,0,0|1,0,1]=4 49 B5R0.3 NNC(=O)CO CS-W006527 [1,1,0,0,0,0|2,0,0]=4 50 B5R0.5 C=C(F)C(=O)O CS-W005285 [1,1,0,0,0,0|1,0,0]=3 51 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [1,1,0,0,0,0|1,0,0]=3 52 B5R0.5 O=C(O)C(=O)O CS-W004907 [1,1,0,0,0,0|2,0,0]=4 53 B5R0.2 C=CCCCBr CS-W018483 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,2,0,0,0,0|2,0,0]=4 55 B7R0.2 COC(=O)CC(=O)[O-] CS-M3561 [0,2,0,0,0,0|2,0,0]=4 56 B7R0.5 CCOC(=O)[C@@H](C)N CS-W018066 [0,2,0,0,0,0|0,0,2]=4 57 B7R0.7 CC#CC(=O)OCC CS-W009547 [0,2,0,0,0,0|0,0,2]=4 58 B7R0.7 CCOC(=O)CCBr CS-W007449 [0,2,0,0,0,0|0,0,2]=4 59 B7R0.7 CCOC(=O)CNC CS-W020595 [0,2,0,0,0,0|0,0,2]=4 60 B7R0.4 CC(=O)OCCCCl CS-W017752 [0,2,0,0,0,0|0,0,2]=4 61 B7R0.6 CC(=O)NN=C(C)C CS-M2558 [0,2,0,0,0,0|1,0,1]=4 62 B5R1.2 O=C1CNC1 CS-W019264 [1,0,0,1,0,0|1,0,1]=4 63 B5R1.2 O=C1COC1 CS-M1912 [1,0,0,1,0,0|1,0,1]=4 64 B5R1.2 O=C1CSC1 CS-B0978 [1,0,0,1,0,0|1,0,1]=4 65 B7R1.1 CCC1=NN=CO1 CS-0028803 [0,1,0,1,0,0|2,0,0]=4 66 B7R1.1 COC1=NC=CS1 CS-W005816 [0,1,0,1,0,0|1,1,0]=4 67 B7R1.1 ClCC1=NC=CO1 CS-D0011 [0,1,0,1,0,0|1,0,0]=3 68 B7R1.1 N#CC1=CC=CO1 CS-W016667 [0,1,0,1,0,0|1,0,1]=4 69 B7R1.1 N#CC1=NC=CO1 CS-0103521 [0,1,0,1,0,0|1,0,1]=4 70 B7R1.1 NCC1=CC=CS1 CS-W007649 [0,1,0,1,0,0|1,1,0]=4 71 B7R1.1 O=CC1=NC=CN1 CS-W007321 [0,1,0,1,0,0|2,0,0]=4 72 B7R1.1 OCC1=CC=NO1 CS-D0212 [0,1,0,1,0,0|2,0,0]=4 73 B7R1.1 OCC1=NC=CS1 CS-0028735 [0,1,0,1,0,0|1,1,0]=4 74 B7R1.2 CC1=CC=C(Br)S1 CS-W017381 [0,1,0,1,0,0|1,1,0]=4 75 B7R1.2 CC1=CN=C(C)N1 CS-W013729 [0,1,0,1,0,0|2,0,0]=4 76 B7R1.2 CC1=CNC(C)=C1 CS-W011342 [0,1,0,1,0,0|2,0,0]=4 77 B7R1.2 CC1=NC(Br)=CS1 CS-0044498 [0,1,0,1,0,0|1,1,0]=4 78 B7R1.2 CC1=NC(I)=CN1 CS-D0992 [0,1,0,1,0,0|2,0,0]=4 79 B7R1.2 CC1=NC(N)=NO1 CS-W022407 [0,1,0,1,0,0|2,0,0]=4 80 B7R1.2 CC1=NNC(=S)O1 CS-0061408 [0,1,0,1,0,0|2,0,0]=4 81 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [0,1,0,1,0,0|0,0,2]=4 82 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [0,1,0,1,0,0|0,0,2]=4 83 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [0,1,0,1,0,0|1,0,1]=4 84 B7R1.3 CC1=NC=CC=N1 CS-W016665 [0,1,0,1,0,0|2,0,0]=4 85 B7R1.3 O=C1C=NC=CN1 CS-W013733 [0,1,0,1,0,0|1,0,1]=4 86 B7R1.3 O=C1COCCO1 CS-0031423 [0,1,0,1,0,0|0,0,2]=4 87 B7R1.3 O=C1N=CC=CN1 CS-W002079 [0,1,0,1,0,0|1,0,1]=4 88 B7R1.4 CC1=C(Cl)SC=C1 CS-W013401 [0,1,0,1,0,0|1,1,0]=4 89 B7R1.4 CN1C=CN=C1Cl CS-0101166 [0,1,0,1,0,0|2,0,0]=4 90 B7R1.4 CN1C=CNC1=N CS-W004745 [0,1,0,1,0,0|2,0,0]=4 91 B7R1.4 N[C@H]1CCOC1=O CS-0022019 [0,1,0,1,0,0|0,0,2]=4 92 B7R1.4 O=C1CCC=C1O CS-W019237 [0,1,0,1,0,0|1,0,1]=4 93 B7R1.4 O=C1OCCC1O CS-W013699 [0,1,0,1,0,0|0,0,2]=4