0 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O CS-0031488 [0,0,0,0,0,0|0,0,0]=0 1 B6R0.2 CC(C)C[N+](=O)[O-] CS-0252339 [1,0,0,0,0,0|2,0,1]=4 2 B6R0.2 O=C(O)CC(F)F CS-0054587 [1,0,0,0,0,0|2,0,0]=3 3 B6R0.3 CCC(Br)C(=O)O CS-W016049 [1,0,0,0,0,0|1,0,0]=2 4 B6R0.3 N[C@H](CS)C(=O)O CS-0046802 [1,0,0,0,0,0|0,1,0]=2 5 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O CS-0029653 [0,1,0,0,0,0|2,0,0]=3 6 B8R0.27 N[C@H](C(=O)O)C(F)(F)F CS-1177370 [0,1,0,0,0,0|2,0,0]=3 7 B8R0.27 [C@@H](O)(C(=O)O)C(C)(C)C CS-W005786 [0,1,0,0,0,0|2,0,0]=3 8 B8R0.37 CC(C)[C@](C)(N)C(=O)O CS-W013423 [0,1,0,0,0,0|1,0,0]=2 9 B8R1.31 O=C(O)[C@@H]1CC[C@H]1O CS-0160090 [0,0,0,1,0,0|1,0,0]=2 10 B8R1.54 O=C(O)[C@@H](O)C1CC1 CS-0501765 [0,0,0,1,0,0|2,0,0]=3 11 B8R1.54 O=C(O)[C@H](O)C1CC1 CS-0747626 [0,0,0,1,0,0|2,0,0]=3 12 B8R1.77 CC1(C)C[C@@H]1C(=O)O CS-W019469 [0,0,0,1,0,0|2,0,0]=3 13 B8R0.23 CC(C)C[C@H](Br)C(=O)O CS-0134712 [0,0,0,0,0,1|2,0,0]=3 14 B8R0.23 C[C@@H](CC(=O)O)C(=O)O CS-0035659 [0,0,0,0,0,1|2,0,1]=4 15 B8R0.23 NC(=O)C[C@H](N)C(=O)O CS-W018159 [0,0,0,0,0,1|1,0,2]=4 16 B5R0.1 CCC[C@@H](C)O CS-0198768 [2,0,0,0,0,0|1,0,1]=4 17 B5R0.1 CN(C)CC=O CS-0114075 [2,0,0,0,0,0|2,0,0]=4 18 B5R0.1 CSCC(C)O CS-0265494 [2,0,0,0,0,0|2,0,0]=4 19 B5R0.3 CC[C@@H](C)CO CS-0616929 [2,0,0,0,0,0|1,0,1]=4 20 B5R0.3 N[C@@H](CO)CF CS-0567197 [2,0,0,0,0,0|1,0,1]=4 21 B5R0.3 N[C@H](CO)CF CS-0312195 [2,0,0,0,0,0|1,0,1]=4 22 B5R0.5 CC(O)C(=O)O CS-0021601 [2,0,0,0,0,0|1,0,0]=3 23 B5R0.5 C[C@@H](F)C(=O)O CS-0435455 [2,0,0,0,0,0|1,0,0]=3 24 B5R0.5 C[C@@H](N)[C@@H](C)O CS-0133760 [2,0,0,0,0,0|0,0,1]=3 25 B5R0.5 C[C@H](F)C(=O)O CS-0436042 [2,0,0,0,0,0|1,0,0]=3 26 B5R0.5 O=C(O)C(=O)O CS-0015711 [2,0,0,0,0,0|1,0,1]=4 27 B7R0.2 CC(C)OC(=O)CO CS-0154171 [1,1,0,0,0,0|2,0,0]=4 28 B7R0.2 COC(=O)CC(C)=O CS-0017265 [1,1,0,0,0,0|0,0,2]=4 29 B7R0.2 COC(=O)C[C@H](C)Br CS-0910358 [1,1,0,0,0,0|1,0,0]=3 30 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [1,1,0,0,0,0|0,0,0]=2 31 B7R0.5 C#CCC(O)C(=O)O CS-0237172 [1,1,0,0,0,0|1,0,1]=4 32 B7R0.5 C#CC[C@@H](N)C(=O)O CS-0158576 [1,1,0,0,0,0|0,0,1]=3 33 B7R0.5 N[C@H](CCS)C(=O)O CS-M1780 [1,1,0,0,0,0|0,0,0]=2 34 B7R0.10 CCC(O)C(=O)OC CS-0469790 [1,1,0,0,0,0|1,0,0]=3 35 B7R0.10 CCC(O)C(=O)O[Na] CS-W013506 [1,1,0,0,0,0|1,0,0]=3 36 B7R0.10 COC(=O)C(Br)CBr CS-0187461 [1,1,0,0,0,0|2,0,0]=4 37 B7R0.10 COC(=O)C(Cl)CCl CS-W017982 [1,1,0,0,0,0|2,0,0]=4 38 B7R0.10 COC(=O)C(N)CCl CS-0150915 [1,1,0,0,0,0|1,0,0]=3 39 B7R0.13 NCC(F)(F)C(=O)O CS-0089610 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.15 CCC(CC)C(=O)O CS-W004154 [1,1,0,0,0,0|1,0,0]=3 41 B7R0.15 CC[C@@H](CN)C(=O)O CS-0781938 [1,1,0,0,0,0|0,0,0]=2 42 B7R0.15 C\C=C(\CC)C(=O)O CS-0825044 [1,1,0,0,0,0|1,0,1]=4 43 B7R0.15 O=C(O)C(CS)CS CS-M3522 [1,1,0,0,0,0|1,1,0]=4 44 B9R0.11 CC(N)(CC(=O)O)C(=O)O CS-0201902 [0,1,0,0,0,1|1,0,1]=4 45 B9R0.23 COC(=O)[C@H](O)CC(C)C CS-0158522 [0,1,0,0,0,1|2,0,0]=4 46 B9R0.42 COC(=O)C[C@@H](N)C(=O)O CS-0059140 [0,1,0,0,0,1|0,0,2]=4 47 B9R0.57 CC(OC(C)(C)C)C(=O)O CS-0234874 [0,1,0,0,0,1|2,0,0]=4 48 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O CS-0199586 [0,1,0,0,0,1|1,0,0]=3 49 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O CS-W016348 [0,1,0,0,0,1|0,0,0]=2 50 B9R0.25 COC(=O)[C@H](N)C(C)(C)C CS-M2606 [0,2,0,0,0,0|1,0,0]=3 51 B9R0.27 CCC(C)C(N)C(=O)OC CS-0959395 [0,2,0,0,0,0|1,0,0]=3 52 B9R0.27 CCC(C)C(O)C(=O)OC CS-0235967 [0,2,0,0,0,0|2,0,0]=4 53 B9R0.27 O=C(CO)[C@@H](O)[C@@H](O)CO CS-0108378 [0,2,0,0,0,0|1,0,0]=3 54 B9R0.27 O=C(CO)[C@H](O)[C@@H](O)CO CS-0059582 [0,2,0,0,0,0|1,0,0]=3 55 B9R0.27 [C@@H](O)(C(=O)CO)[C@H](O)CO CS-W010972 [0,2,0,0,0,0|1,0,0]=3 56 B9R0.28 CCC(O)C(F)(F)C(=O)O CS-0310812 [0,2,0,0,0,0|1,0,0]=3 57 B9R0.28 COC(=O)C(C)(C)[C@@H](C)N CS-0697145 [0,2,0,0,0,0|2,0,0]=4 58 B9R0.80 [2H]C([2H])([2H])C([2H])(N)C(=O)O CS-0370496 [0,2,0,0,0,0|2,0,0]=4 59 B7R1.2 C[C@@H]1CC(=O)CN1 CS-0656263 [1,0,0,1,0,0|2,0,0]=4 60 B7R1.2 O=C1C=C(O)CO1 CS-W013716 [1,0,0,1,0,0|0,0,2]=4 61 B7R1.12 C[C@H]1C[C@H]1C(=O)O CS-0368383 [1,0,0,1,0,0|1,0,0]=3 62 B7R1.12 [C@@H]1(C(=O)O)C[C@@H]1C CS-0049741 [1,0,0,1,0,0|1,0,0]=3 63 B7R1.16 CC1(N)CC(=O)C1 CS-0172858 [1,0,0,1,0,0|2,0,0]=4 64 B7R1.4 C=C1COCC1N CS-0434887 [1,0,0,1,0,0|2,0,0]=4 65 B7R1.4 C[C@H]1OCC[C@H]1N CS-0038438 [1,0,0,1,0,0|1,0,1]=4 66 B7R1.4 N[C@@H]1COC[C@@H]1O CS-0139374 [1,0,0,1,0,0|0,0,1]=3 67 B7R1.4 N[C@H]1COC[C@@H]1F CS-0183120 [1,0,0,1,0,0|1,0,1]=4 68 B7R1.4 N[C@H]1COC[C@H]1O CS-0053228 [1,0,0,1,0,0|0,0,1]=3 69 B7R1.4 O=C1NCCC1F CS-0467788 [1,0,0,1,0,0|2,0,0]=4 70 B7R1.18 C[C@@H](O)C1COC1 CS-0309420 [1,0,0,1,0,0|1,0,1]=4 71 B9R1.35 CC1CCC(C(=O)O)C1 CS-0217541 [0,0,0,1,0,1|2,0,0]=4 72 B9R1.35 C[C@@H]1CC[C@H](C(=O)O)O1 CS-0035602 [0,0,0,1,0,1|2,0,0]=4 73 B9R1.35 O=C(O)[C@H]1CC[C@H](O)C1 CS-0340668 [0,0,0,1,0,1|1,0,0]=3 74 B9R1.110 CC(C(=O)O)C1CCC1 CS-0254257 [0,1,0,1,0,0|2,0,0]=4 75 B9R1.110 N[C@H](C(=O)O)C1COC1 CS-0368615 [0,1,0,1,0,0|0,0,0]=2 76 B9R1.110 O=C(O)C(F)C1CCC1 CS-0633846 [0,1,0,1,0,0|2,0,0]=4 77 B9R1.111 CC1(C(O)C(=O)O)CC1 CS-0611194 [0,1,0,1,0,0|2,0,0]=4 78 B7R0.6 CC(=O)NCC(C)O CS-0223956 [1,0,0,0,0,1|1,0,0]=3 79 B7R0.6 C[C@H](N)CCC(=O)O CS-0753666 [1,0,0,0,0,1|1,0,0]=3 80 B9R0.7 CC(C)CC[C@H](N)C(=O)O CS-0154246 [0,0,0,0,0,2|1,0,0]=3 81 B9R0.7 NC(CCC(=O)O)C(=O)O CS-W022635 [0,0,0,0,0,2|1,0,1]=4