0 B6R0.1 CCOC(=O)C#N CS-0022374 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 CCOC(=O)CO CS-W019892 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.1 CCO\C(O)=N\N CS-W008412 [0,0,0,0,0,0|4,0,0]=4 3 B5R0.1 CC#CC(=O)O CS-W007936 [1,0,0,0,0,0|1,0,2]=4 4 B5R0.1 CC(=O)CC#N CS-W020196 [1,0,0,0,0,0|1,0,2]=4 5 B5R0.1 CC(=O)CCCl CS-W022162 [1,0,0,0,0,0|1,0,1]=3 6 B5R0.1 CCOC(=N)N CS-W019160 [1,0,0,0,0,0|3,0,0]=4 7 B5R0.1 CCOC(=S)[S-] CS-W020193 [1,0,0,0,0,0|2,1,0]=4 8 B5R0.1 CNCC(=O)O CS-W013507 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 COCC(=O)O CS-W020123 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.1 C\C(N)=C\C#N CS-0005803 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.1 O=C(O)\C=C\Br CS-0063842 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.2 BrC\C=C\CBr CS-0017873 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.3 CCC(=N)NO CS-D0340 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.2 C=C\C(O)=N\C(C)C CS-W011259 [0,1,0,0,0,0|3,0,0]=4 15 B7R0.2 C\C(C=O)=C/N(C)C CS-M0504 [0,1,0,0,0,0|1,0,0]=2 16 B7R0.5 CCOC(=O)C(=O)[O-] CS-0046170 [0,1,0,0,0,0|2,0,0]=3 17 B7R0.5 CCOC(=O)C(N)=S CS-M2164 [0,1,0,0,0,0|2,1,0]=4 18 B7R1.1 O=CC1=CNC=C1 CS-D1061 [0,0,0,1,0,0|1,0,2]=4 19 B7R1.1 O=CC1=CNC=N1 CS-D1058 [0,0,0,1,0,0|2,0,1]=4 20 B7R1.1 O=CC1=COC=C1 CS-M0782 [0,0,0,1,0,0|1,0,2]=4 21 B7R1.1 O=CC1=CSC=N1 CS-W007683 [0,0,0,1,0,0|2,0,1]=4 22 B7R1.2 CC1=CN(C)C=N1 CS-0047070 [0,0,0,1,0,0|2,0,1]=4 23 B7R1.2 CC1=CN(C)N=C1 CS-W021288 [0,0,0,1,0,0|2,0,0]=3 24 B7R1.2 CC1=CN=C(C)N1 CS-W013729 [0,0,0,1,0,0|2,0,1]=4 25 B7R1.2 CC1=CNC(C)=C1 CS-W011342 [0,0,0,1,0,0|1,0,1]=3 26 B7R1.3 OC1=NCCC=C1 CS-W006454 [0,0,0,1,0,0|3,0,0]=4 27 B7R1.4 CC1=C(Cl)SC=C1 CS-W013401 [0,0,0,1,0,0|2,0,1]=4 28 B7R1.4 CC1=CNN=C1C CS-W005197 [0,0,0,1,0,0|3,0,0]=4 29 B7R1.4 O=C1CCC=C1O CS-W019237 [0,0,0,1,0,0|1,0,0]=2 30 B4R0.1 CC(=O)CN CS-W004850 [2,0,0,0,0,0|1,0,0]=3 31 B4R0.1 CC(=O)CO CS-0017823 [2,0,0,0,0,0|1,0,0]=3 32 B4R0.1 CCC(=N)N CS-W019290 [2,0,0,0,0,0|2,0,0]=4 33 B4R0.1 CCS(=O)[O-] CS-0020098 [2,0,0,0,0,0|2,0,0]=4 34 B6R0.2 CC(=O)NC(C)C CS-M3536 [1,1,0,0,0,0|1,0,0]=3 35 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [1,1,0,0,0,0|0,0,1]=3 36 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [1,1,0,0,0,0|0,0,1]=3 37 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [1,1,0,0,0,0|0,0,1]=3 38 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [1,1,0,0,0,0|1,0,1]=4 39 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [1,1,0,0,0,0|1,0,1]=4 40 B6R0.3 CCC(N)C(=O)O CS-W011306 [1,1,0,0,0,0|1,0,1]=4 41 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.4 CC(=O)NCCN CS-W013694 [1,1,0,0,0,0|1,0,0]=3 44 B6R0.4 CC(=O)NCCO CS-W013689 [1,1,0,0,0,0|1,0,0]=3 45 B6R0.4 CCOCC(=O)O CS-0071579 [1,1,0,0,0,0|1,0,1]=4 46 B6R0.4 CO\C=C\C(C)=O CS-W013712 [1,1,0,0,0,0|0,0,1]=3 47 B6R0.4 O=C(O)CCCBr CS-W016047 [1,1,0,0,0,0|1,0,1]=4 48 B8R0.5 CCC\C(C)=C\C(=O)O CS-0072967 [0,2,0,0,0,0|0,0,1]=3 49 B8R0.23 CC(=O)C(=O)OC(C)C CS-M0668 [0,2,0,0,0,0|2,0,0]=4 50 B8R0.1 CCOC(=O)\C=C\C=O CS-W020184 [0,2,0,0,0,0|2,0,0]=4 51 B8R0.3 CCOC(=O)C(=O)CBr CS-W008597 [0,2,0,0,0,0|2,0,0]=4 52 B8R0.3 CCOC(=O)C(=O)CC CS-W005382 [0,2,0,0,0,0|2,0,0]=4 53 B6R1.2 O=C1C=CCC1 CS-W011359 [1,0,0,1,0,0|0,0,1]=3 54 B6R1.2 O=C1C=CCO1 CS-W008270 [1,0,0,1,0,0|1,0,1]=4 55 B6R1.2 O=C1CCOC1 CS-D1574 [1,0,0,1,0,0|1,0,1]=4 56 B6R1.2 O=C1NCCS1 CS-W023026 [1,0,0,1,0,0|2,0,0]=4 57 B6R1.5 NC1CC(=O)C1 CS-W005321 [1,0,0,1,0,0|1,0,1]=4 58 B6R1.1 C1=CCNCC1 CS-W021272 [1,0,0,1,0,0|1,0,1]=4 59 B8R1.1 CC1=CC=C(C=O)S1 CS-W018539 [0,1,0,1,0,0|1,0,1]=4 60 B8R1.1 CC1=NC=C(C=O)O1 CS-W021727 [0,1,0,1,0,0|1,0,1]=4 61 B8R1.1 CN1C=C(C=O)C=N1 CS-W019871 [0,1,0,1,0,0|1,0,1]=4 62 B8R1.4 CC1=CC=CC(=O)N1 CS-W011283 [0,1,0,1,0,0|0,0,2]=4 63 B8R1.4 NC1=CC(=O)CCC1 CS-0032855 [0,1,0,1,0,0|1,0,1]=4 64 B8R1.18 CC1=CC(=O)OC1=O CS-0007668 [0,1,0,1,0,0|1,0,1]=4 65 B8R1.2 O=CC1CCOCC1 CS-D1228 [0,1,0,1,0,0|0,0,2]=4 66 B8R1.5 CC1=CC=NNC1=O CS-W022223 [0,1,0,1,0,0|1,0,1]=4 67 B8R1.5 CC1=NC=CNC1=O CS-W016627 [0,1,0,1,0,0|1,0,1]=4 68 B8R1.5 CC1CNCCC1=O CS-D0046 [0,1,0,1,0,0|0,0,2]=4 69 B8R1.5 CC1NCCNC1=O CS-0046850 [0,1,0,1,0,0|1,0,1]=4 70 B8R1.50 CC1C(=O)CCC1=O CS-W013660 [0,1,0,1,0,0|0,0,1]=3 71 B8R1.50 CN1CCN(C)C1=O CS-W008767 [0,1,0,1,0,0|1,0,1]=4 72 B8R1.50 O=C1CCC(=O)N1I CS-W008878 [0,1,0,1,0,0|2,0,0]=4 73 B8R1.7 O=C(O)C1=CCCC1 CS-W005540 [0,1,0,1,0,0|0,0,0]=2 74 B8R1.7 O=C(O)C1CCCN1 CS-W013624 [0,1,0,1,0,0|1,0,1]=4 75 B8R1.7 O=C(O)C1CCCO1 CS-W018496 [0,1,0,1,0,0|1,0,1]=4 76 B8R1.11 CC1=NNC=C1C=O CS-W019932 [0,1,0,1,0,0|2,0,0]=4 77 B8R1.11 CCN1C=CN=C1C CS-0094390 [0,1,0,1,0,0|2,0,0]=4