0 B5R0.5 CC(C)C(N)=S CS-W011304 [0,0,0,0,0,0|2,1,0]=3 1 B5R0.5 CC(O)C(=O)O CS-0021601 [0,0,0,0,0,0|0,0,0]=0 2 B5R0.5 C[C@@H](F)C(=O)O CS-0435455 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.5 C[C@@H](N)[C@@H](C)O CS-0133760 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.5 C[C@H](F)C(=O)O CS-0436042 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.5 O=C(O)C(=O)O CS-0015711 [0,0,0,0,0,0|1,0,1]=2 6 B4R0.1 C#C[C@@H](C)N CS-0147129 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 C=CC(N)=O CS-0197970 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 C[C@H](N)C#N CS-0224553 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 N=C(N)CO CS-0043490 [1,0,0,0,0,0|2,0,0]=3 10 B4R0.1 NC(=O)CCl CS-W011345 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 O=C(O)CO CS-W016683 [1,0,0,0,0,0|0,0,0]=1 12 B6R0.3 CC(=O)\C(C)=N\O CS-0015129 [0,1,0,0,0,0|1,0,1]=3 13 B6R0.3 CCC(Br)C(=O)O CS-W016049 [0,1,0,0,0,0|1,0,0]=2 14 B6R0.3 N=C(NO)C(Cl)Cl CS-0202195 [0,1,0,0,0,0|3,0,0]=4 15 B6R0.3 N[C@H](CS)C(=O)O CS-0046802 [0,1,0,0,0,0|1,0,0]=2 16 B6R0.7 CC(C)(C)C(N)=O CS-W021470 [0,1,0,0,0,0|2,0,0]=3 17 B6R0.7 O=C(O)C(F)(F)F CS-0184176 [0,1,0,0,0,0|2,0,0]=3 18 B6R0.7 [2H][C@@](C)(N)C(=O)O CS-0201653 [0,1,0,0,0,0|1,0,0]=2 19 B6R1.4 CC1CCC1=O CS-0611562 [0,0,0,1,0,0|2,0,0]=3 20 B6R1.4 N[C@@H]1CC[C@@H]1O CS-0184482 [0,0,0,1,0,0|2,0,1]=4 21 B6R1.4 N[C@@H]1CNC1=O CS-0185261 [0,0,0,1,0,0|2,0,0]=3 22 B6R1.4 N[C@H]1CNC1=O CS-0053270 [0,0,0,1,0,0|2,0,0]=3 23 B6R1.11 C[C@H](O)C1CC1 CS-0181004 [0,0,0,1,0,0|2,0,1]=4 24 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,0,0,0,0,1|2,0,1]=4 25 B6R0.2 CC(C)C[N+](=O)[O-] CS-0252339 [0,0,0,0,0,1|2,0,1]=4 26 B6R0.2 CC(C)OC(=S)[S-] CS-0109042 [0,0,0,0,0,1|1,2,0]=4 27 B6R0.2 O=C(O)CC(F)F CS-0054587 [0,0,0,0,0,1|2,0,0]=3 28 B3R0.1 C(=O)O[Cs] CS-0166609 [2,0,0,0,0,0|2,0,0]=4 29 B3R0.1 CCCN CS-0163446 [2,0,0,0,0,0|1,0,1]=4 30 B5R0.1 CCC[C@@H](C)O CS-0198768 [1,1,0,0,0,0|1,0,1]=4 31 B5R0.1 CN(C)CC=O CS-0114075 [1,1,0,0,0,0|2,0,0]=4 32 B5R0.1 CSCC(C)O CS-0265494 [1,1,0,0,0,0|0,1,1]=4 33 B5R0.3 CC[C@@H](C)CO CS-0616929 [1,1,0,0,0,0|1,0,1]=4 34 B5R0.3 N[C@@H](CO)CF CS-0567197 [1,1,0,0,0,0|1,0,1]=4 35 B5R0.3 N[C@H](CO)CF CS-0312195 [1,1,0,0,0,0|1,0,1]=4 36 B5R0.3 OCC(Cl)CCl CS-0128320 [1,1,0,0,0,0|1,0,1]=4 37 B5R0.3 OC[C@H](O)CF CS-0022569 [1,1,0,0,0,0|0,0,1]=3 38 B7R0.2 CC(C)OC(=O)CO CS-0154171 [0,1,0,0,0,1|1,0,0]=3 39 B7R0.2 COC(=O)CC(C)=O CS-0017265 [0,1,0,0,0,1|0,0,2]=4 40 B7R0.2 COC(=O)C[C@H](C)Br CS-0910358 [0,1,0,0,0,1|1,0,0]=3 41 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [0,1,0,0,0,1|0,0,0]=2 42 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O CS-0031488 [0,1,0,0,0,1|0,0,0]=2 43 B7R0.5 C#CCC(O)C(=O)O CS-0237172 [0,2,0,0,0,0|0,0,0]=2 44 B7R0.5 C#CC[C@@H](N)C(=O)O CS-0158576 [0,2,0,0,0,0|1,0,0]=3 45 B7R0.5 COCC(=O)C(C)C CS-0310664 [0,2,0,0,0,0|1,0,0]=3 46 B7R0.5 N[C@H](CCS)C(=O)O CS-M1780 [0,2,0,0,0,0|1,0,0]=3 47 B7R0.10 CCC(O)C(=O)OC CS-0469790 [0,2,0,0,0,0|0,0,0]=2 48 B7R0.10 CCC(O)C(=O)O[Na] CS-W013506 [0,2,0,0,0,0|0,0,0]=2 49 B7R0.10 COC(=O)C(Br)CBr CS-0187461 [0,2,0,0,0,0|1,0,0]=3 50 B7R0.10 COC(=O)C(Cl)CCl CS-W017982 [0,2,0,0,0,0|1,0,0]=3 51 B7R0.10 COC(=O)C(N)CCl CS-0150915 [0,2,0,0,0,0|1,0,0]=3 52 B7R0.10 O[C@@H](CS)[C@@H](O)CS CS-0092112 [0,2,0,0,0,0|0,1,1]=4 53 B7R0.13 NCC(F)(F)C(=O)O CS-0089610 [0,2,0,0,0,0|1,0,0]=3 54 B7R0.14 CC(C)(C)C(=N)NO CS-0047590 [0,2,0,0,0,0|2,0,0]=4 55 B7R0.14 CC(C)(C)C(=O)CBr CS-0199161 [0,2,0,0,0,0|2,0,0]=4 56 B7R0.15 CCC(CC)C(=O)O CS-W004154 [0,2,0,0,0,0|1,0,0]=3 57 B7R0.15 CC[C@@H](CN)C(=O)O CS-0781938 [0,2,0,0,0,0|1,0,0]=3 58 B7R0.15 C\C=C(/C#N)C(=O)O CS-0468696 [0,2,0,0,0,0|1,0,1]=4 59 B7R0.15 C\C=C(\CC)C(=O)O CS-0825044 [0,2,0,0,0,0|1,0,1]=4 60 B7R0.15 O=C(O)C(CS)CS CS-M3522 [0,2,0,0,0,0|0,1,0]=3 61 B5R1.2 O=C1CCO1 CS-0030919 [1,0,0,1,0,0|0,0,0]=2 62 B7R1.2 C[C@@H]1CC(=O)CN1 CS-0656263 [0,0,0,1,0,1|2,0,0]=4 63 B7R1.2 O=C1C=C(O)CO1 CS-W013716 [0,0,0,1,0,1|0,0,1]=3 64 B7R1.12 C[C@H]1C[C@H]1C(=O)O CS-0368383 [0,0,0,1,0,1|1,0,0]=3 65 B7R1.12 [C@@H]1(C(=O)O)C[C@@H]1C CS-0049741 [0,0,0,1,0,1|1,0,0]=3 66 B7R1.16 CC1(N)CC(=O)C1 CS-0172858 [0,0,0,1,0,1|2,0,0]=4 67 B7R1.4 C=C1COCC1N CS-0434887 [0,1,0,1,0,0|2,0,0]=4 68 B7R1.4 N[C@@H]1COC[C@@H]1O CS-0139374 [0,1,0,1,0,0|1,0,1]=4 69 B7R1.4 N[C@H]1COC[C@H]1O CS-0053228 [0,1,0,1,0,0|1,0,1]=4 70 B7R1.4 O=C1NCCC1F CS-0467788 [0,1,0,1,0,0|2,0,0]=4 71 B7R1.4 O[C@H]1CCC[C@H]1O CS-0132323 [0,1,0,1,0,0|1,0,1]=4 72 B7R1.18 C[C@@H](O)C1COC1 CS-0309420 [0,1,0,1,0,0|1,0,1]=4 73 B7R1.22 O=C(O[K])[C@H]1CO1 CS-0099809 [0,1,0,1,0,0|0,0,0]=2 74 B7R0.6 CC(=O)NCC(C)O CS-0223956 [0,0,0,0,0,2|1,0,0]=3 75 B7R0.6 C[C@H](N)CCC(=O)O CS-0753666 [0,0,0,0,0,2|1,0,0]=3 76 B7R0.6 O=C(O)\C=C/C(=O)O CS-0015079 [0,0,0,0,0,2|1,0,1]=4