0 B7R0.2 CCC(N)CC(=O)O CS-W021843 [0,0,0,0,0,0|1,0,0]=1 1 B6R0.2 C[C@H](N)CC(=O)O CS-0031371 [1,0,0,0,0,0|1,0,0]=2 2 B6R0.4 CCCCC(=N)N CS-0046978 [1,0,0,0,0,0|2,0,0]=3 3 B6R0.4 COCCC(=N)N CS-0046979 [1,0,0,0,0,0|3,0,0]=4 4 B8R0.16 CCN(CC)CC(=O)[O-] CS-0017849 [0,1,0,0,0,0|1,0,1]=3 5 B8R0.19 COC(=O)N[C@@H](C)CN CS-0010956 [0,1,0,0,0,0|2,0,0]=3 6 B8R0.23 CC(C)[C@H](N)CC(=O)O CS-0039103 [0,1,0,0,0,0|1,0,0]=2 7 B8R0.23 [C@H](N)(CC(=O)O)C(C)C CS-W005787 [0,1,0,0,0,0|1,0,0]=2 8 B8R0.34 CC(C)(CN)CC(=O)O CS-M3329 [0,1,0,0,0,0|1,0,0]=2 9 B8R1.1 C=C[C@@H]1COC(=O)C1 CS-B0325 [0,0,0,1,0,0|0,0,2]=3 10 B8R1.1 NCC1CCC(O)C1 CS-0038957 [0,0,0,1,0,0|2,0,1]=4 11 B8R1.1 O=C1CC[C@@H](CBr)N1 CS-B0460 [0,0,0,1,0,0|3,0,0]=4 12 B8R1.4 CC1CNCC(=O)N1 CS-0038083 [0,0,0,1,0,0|3,0,0]=4 13 B8R1.4 C[C@H]1COCC(=O)N1 CS-W023097 [0,0,0,1,0,0|3,0,0]=4 14 B8R1.4 N[C@H]1CCC[C@@H](O)C1 CS-0047350 [0,0,0,1,0,0|2,0,1]=4 15 B8R1.51 N[C@H]1CCS(=O)(=O)C1 CS-B0940 [0,0,0,1,0,0|2,0,1]=4 16 B6R0.3 CO[C@@H](C)C(=O)O CS-D0537 [0,0,0,0,1,0|1,0,0]=2 17 B5R0.1 C#CCC(=O)O CS-W004784 [2,0,0,0,0,0|0,0,2]=4 18 B5R0.1 C=CC[C@H](C)O CS-0081915 [2,0,0,0,0,0|2,0,0]=4 19 B5R0.1 C[C@H](N)CCO CS-W019851 [2,0,0,0,0,0|1,0,1]=4 20 B5R0.1 C[C@H](O)CCO CS-W016671 [2,0,0,0,0,0|1,0,1]=4 21 B5R0.2 CNCCCO CS-W007469 [2,0,0,0,0,0|1,0,1]=4 22 B5R0.3 CC(CN)CCl CS-0038279 [2,0,0,0,0,0|2,0,0]=4 23 B5R0.3 CCC(C)NN CS-0035425 [2,0,0,0,0,0|2,0,0]=4 24 B5R0.3 CCC(F)CN CS-0104693 [2,0,0,0,0,0|2,0,0]=4 25 B5R0.3 CO[C@H](C)CO CS-W011349 [2,0,0,0,0,0|1,0,0]=3 26 B5R0.3 OCC(O)CO CS-B1784 [2,0,0,0,0,0|2,0,0]=4 27 B5R0.3 OC[C@@H](O)CF CS-0022575 [2,0,0,0,0,0|2,0,0]=4 28 B5R0.3 OC[C@H](O)CF CS-0022569 [2,0,0,0,0,0|2,0,0]=4 29 B5R0.3 [C@@H](O)(CC)CO CS-W005888 [2,0,0,0,0,0|1,0,0]=3 30 B7R0.11 CC(C)(CO)CCO CS-0046905 [1,1,0,0,0,0|1,0,1]=4 31 B7R0.9 CC(C)(C)CB(O)O CS-0063198 [1,1,0,0,0,0|1,0,1]=4 32 B7R0.16 CC(C)[C@@H](O)C(=O)O CS-B0167 [1,1,0,0,0,0|0,0,0]=2 33 B7R0.4 CNCCCC(=O)O CS-0096860 [1,1,0,0,0,0|0,0,0]=2 34 B7R0.6 C[C@H](O)CC[C@H](C)O CS-W013595 [1,1,0,0,0,0|1,0,1]=4 35 B7R0.13 C=CC(C)(C)C(=O)O CS-W006345 [0,1,0,0,1,0|0,0,2]=4 36 B7R0.13 CC(C)(C#N)C(=O)O CS-0066959 [0,1,0,0,1,0|1,0,1]=4 37 B7R0.13 COC(C)(C)C(=O)O CS-0046912 [0,1,0,0,1,0|1,0,0]=3 38 B7R0.13 C[C@](N)(CO)C(=O)O CS-W008467 [0,1,0,0,1,0|1,0,0]=3 39 B7R0.13 C[C@](O)(CBr)C(=O)O CS-W019154 [0,1,0,0,1,0|1,0,0]=3 40 B7R0.13 NCC(F)(F)C(=O)O CS-0089610 [0,1,0,0,1,0|2,0,0]=4 41 B9R0.34 CCOC(=O)C[C@H](O)CO CS-M1637 [0,2,0,0,0,0|2,0,0]=4 42 B9R0.26 COC(=O)CC(OC)OC CS-W018190 [0,2,0,0,0,0|1,0,0]=3 43 B9R0.10 N[C@@H](CC(=O)O)C(F)(F)F CS-0102137 [0,2,0,0,0,0|2,0,0]=4 44 B7R1.1 NC[C@@H]1CCOC1 CS-0053039 [1,0,0,1,0,0|1,0,1]=4 45 B7R1.1 NC[C@H]1CCOC1 CS-0053315 [1,0,0,1,0,0|1,0,1]=4 46 B7R1.2 CC1=CC(=O)CC1 CS-W013730 [1,0,0,1,0,0|0,0,2]=4 47 B7R1.2 C[C@H]1CCC(=O)N1 CS-0046594 [1,0,0,1,0,0|1,0,0]=3 48 B7R1.2 NC1CNC(=O)C1 CS-W023257 [1,0,0,1,0,0|2,0,0]=4 49 B7R1.2 N[C@@H]1CC[C@@H](O)C1 CS-0053617 [1,0,0,1,0,0|1,0,1]=4 50 B7R1.2 N[C@@H]1CC[C@@H](O)C1 CS-W018626 [1,0,0,1,0,0|1,0,1]=4 51 B7R1.2 N[C@H]1CC[C@@H](O)C1 CS-B1526 [1,0,0,1,0,0|1,0,1]=4 52 B7R1.2 N[C@H]1CC[C@H](O)C1 CS-0053559 [1,0,0,1,0,0|1,0,1]=4 53 B7R1.2 OC1CCC(O)C1 CS-0049625 [1,0,0,1,0,0|1,0,1]=4 54 B7R1.3 C[C@@H]1CCCNC1 CS-W021135 [1,0,0,1,0,0|2,0,0]=4 55 B7R1.4 C[C@H]1OCC[C@H]1N CS-0038438 [1,0,0,1,0,0|1,0,1]=4 56 B7R1.6 N#CCC1CCC1 CS-0079983 [1,0,0,1,0,0|1,0,1]=4 57 B7R1.6 OCCN1CCC1 CS-D0268 [1,0,0,1,0,0|1,0,1]=4 58 B7R1.12 O=C(O)[C@H]1C[C@H]1F CS-W020398 [1,0,0,1,0,0|1,0,0]=3 59 B7R1.20 O=C(O)CC1CC1 CS-W011326 [1,0,0,1,0,0|0,0,0]=2 60 B7R1.14 N=S1(=O)CCCC1 CS-0047312 [1,0,0,1,0,0|2,0,0]=4 61 B7R1.18 O=C(O)C1CNC1 CS-0067915 [1,0,0,1,0,0|1,0,0]=3 62 B7R1.18 O=C(O)[C@@H]1CCN1 CS-0031389 [1,0,0,1,0,0|1,0,0]=3 63 B7R1.19 NC(=O)C1(N)CC1 CS-0036086 [0,0,0,1,1,0|2,0,0]=4 64 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 CS-0035738 [0,0,0,1,0,1|1,0,0]=3 65 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 CS-0028271 [0,0,0,1,0,1|2,0,0]=4 66 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 CS-0028245 [0,0,0,1,0,1|2,0,0]=4 67 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 CS-W009077 [0,0,0,1,0,1|2,0,0]=4 68 B9R1.69 CC1OC(=O)COC1=O CS-0094968 [0,0,0,1,0,1|1,0,1]=4 69 B9R1.84 O=C(O)CCN1CCC1 CS-W020473 [0,0,0,1,0,1|1,0,0]=3 70 B9R1.147 CC1(CCC(=O)O)N=N1 CS-0061126 [0,0,0,1,0,1|2,0,0]=4 71 B9R1.41 CC1CCCC1C(=O)O CS-0047145 [0,1,0,1,0,0|0,0,0]=2 72 B9R1.111 N[C@H](C(=O)O)C1(O)CC1 CS-0089217 [0,1,0,1,0,0|1,0,0]=3 73 B9R1.13 CC(=O)SC1CCOC1 CS-0080008 [0,1,0,1,0,0|2,0,0]=4 74 B9R1.13 O=C(O)CC1CCOC1 CS-W005250 [0,1,0,1,0,0|0,0,0]=2 75 B9R1.13 O=C(O)C[C@@H]1CCNC1 CS-0052117 [0,1,0,1,0,0|0,0,0]=2 76 B9R1.66 CC1(C)CCCC(=O)C1 CS-0010863 [0,1,0,1,0,0|1,0,0]=3 77 B9R1.171 O=C(O)CC1(O)CCC1 CS-0037202 [0,1,0,1,0,0|0,0,0]=2 78 B9R1.2 N#CC1CCNC(=O)C1 CS-0047320 [0,1,0,1,0,0|1,0,1]=4 79 B9R1.2 NCC1CCNC(=O)C1 CS-0037079 [0,1,0,1,0,0|1,0,0]=3 80 B9R1.23 CN1CC(CN)CC1=O CS-0051186 [0,1,0,1,0,0|2,0,0]=4 81 B5R0.5 CC(=O)C(C)N CS-0105630 [1,0,0,0,1,0|2,0,0]=4 82 B5R0.5 CC(C)C(N)=S CS-W011304 [1,0,0,0,1,0|1,1,0]=4 83 B5R0.5 CC(C)S(=O)[O-] CS-M3052 [1,0,0,0,1,0|1,0,1]=4 84 B5R0.5 CC(O)C(=O)[O-] CS-0021602 [1,0,0,0,1,0|1,0,1]=4 85 B5R0.5 C[C@H](N)C(N)=O CS-0005782 [1,0,0,0,1,0|2,0,0]=4