0 B8R0.8 C=CCC[C@H](N)C(=O)O BB31-7442 [0,0,0,0,0,0|1,0,1]=2 1 B8R0.8 CCCCC(=O)C(=O)O BB31-4311 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.4 N#CCCCC(=O)O BB31-7795 [1,0,0,0,0,0|2,0,0]=3 3 B7R0.4 NC(=O)CCCCO BB31-4574 [1,0,0,0,0,0|3,0,0]=4 4 B7R0.5 CC(CCO)C(N)=O BB31-7816 [1,0,0,0,0,0|2,1,0]=4 5 B7R0.5 NCCC(F)C(=O)O BB31-4428 [1,0,0,0,0,0|2,0,0]=3 6 B9R0.7 CC(C)CC[C@@H](N)C(=O)O BB31-2417 [0,1,0,0,0,0|1,0,0]=2 7 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O BB32-2964 [0,1,0,0,0,0|3,0,0]=4 8 B9R0.13 CCCC[C@H](NC)C(=O)O BB31-3398 [0,1,0,0,0,0|1,0,0]=2 9 B9R0.42 COC(=O)C[C@@H](C)C(=O)O BB31-5539 [0,1,0,0,0,0|1,1,1]=4 10 B9R0.42 COC(=O)C[C@H](C)C(=O)O BB31-9056 [0,1,0,0,0,0|1,1,1]=4 11 B9R0.47 C=CCCC[C@@H](N)C(=O)O BB31-8480 [0,1,0,0,0,0|1,0,1]=3 12 B9R0.51 C=CCCC(C)(C)C(=O)O BB32-3030 [0,1,0,0,0,0|2,0,1]=4 13 B9R1.6 NC(=O)C1CCNCC1 BB32-1882 [0,0,0,1,0,0|3,0,0]=4 14 B9R1.6 O=C(O)[C@H]1CNCCO1 BB31-9515 [0,0,0,1,0,0|3,0,0]=4 15 B9R1.35 NC1CCC(C(=O)O)C1 BB31-5764 [0,0,0,1,0,0|3,0,0]=4 16 B9R1.35 N[C@@H]1CC[C@@H](C(=O)O)C1 BB31-5110 [0,0,0,1,0,0|3,0,0]=4 17 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 BB31-7079 [0,0,0,1,0,0|3,0,0]=4 18 B9R1.35 O=C(O)C1CCC(O)C1 BB31-0171 [0,0,0,1,0,0|3,0,0]=4 19 B9R1.69 NC1CCC(=O)NC1=O BB31-4243 [0,0,0,1,0,0|3,0,0]=4 20 B9R1.69 N[C@@H]1CCC(=O)NC1=O BB32-0560 [0,0,0,1,0,0|3,0,0]=4 21 B9R1.95 O=C(O)C1CC(CBr)C1 BB31-8450 [0,0,0,1,0,0|3,0,0]=4 22 B9R1.110 O=C(O)C(=O)C1CCC1 BB31-7654 [0,0,0,1,0,0|2,0,1]=4 23 B9R1.163 CC1(C(=O)O)CCNC1 BB31-6443 [0,0,0,1,0,0|2,0,0]=3 24 B9R1.163 CC1(C(N)=O)CSSC1 BB32-0995 [0,0,0,1,0,0|3,0,0]=4 25 B9R1.163 C[C@@]1(C(=O)O)CCNC1 BB31-2661 [0,0,0,1,0,0|2,0,0]=3 26 B9R1.163 O=C(O)C1(F)CCCC1 BB31-2962 [0,0,0,1,0,0|2,0,0]=3 27 B9R1.163 O=C(O)C1(F)CCNC1 BB31-0905 [0,0,0,1,0,0|2,0,0]=3 28 B9R0.4 CCCCC(C)CC(=O)O BB32-2471 [0,0,0,0,0,1|2,0,0]=3 29 B9R0.4 CCCCC(O)CC(=O)O BB31-3463 [0,0,0,0,0,1|2,0,0]=3 30 B9R0.4 CSCC[C@H](N)CC(=O)O BB31-6882 [0,0,0,0,0,1|0,0,0]=1 31 B9R0.4 CSCC[C@H](N)CC(=O)O BB32-1606 [0,0,0,0,0,1|0,0,0]=1 32 B6R0.4 CC(=O)CCCBr BB31-6000 [2,0,0,0,0,0|2,0,0]=4 33 B6R0.4 CCCCC(=N)N BB31-8730 [2,0,0,0,0,0|2,0,0]=4 34 B6R0.3 C=C[C@H](N)C(=O)O BB31-5208 [2,0,0,0,0,0|0,0,2]=4 35 B6R0.3 CC[C@@H](C)C(=O)O BB31-4656 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.3 CC[C@@H](O)C(=O)O BB31-3920 [2,0,0,0,0,0|1,0,0]=3 37 B6R0.3 NC[C@@H](N)C(=O)O BB31-4003 [2,0,0,0,0,0|1,0,0]=3 38 B8R0.5 CCCC(C)CC(C)=O BB32-3065 [1,1,0,0,0,0|2,0,0]=4 39 B8R0.5 CCC[C@H](N)CC(=O)O BB32-3503 [1,1,0,0,0,0|1,0,0]=3 40 B8R0.7 C#CCOCCC(=O)O BB32-2922 [1,1,0,0,0,0|1,0,1]=4 41 B8R0.28 O=C(O)CCC[N+](=O)[O-] BB31-3252 [1,1,0,0,0,0|2,0,0]=4 42 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O BB31-6183 [1,1,0,0,0,0|0,1,0]=3 43 B8R0.12 C=CC[C@@](C)(N)C(=O)O BB31-5407 [1,1,0,0,0,0|0,0,2]=4 44 B8R0.12 C=CC[C@](C)(N)C(=O)O BB31-5427 [1,1,0,0,0,0|0,0,2]=4 45 B8R0.15 CCCC(CC)C(=O)O BB31-3760 [1,1,0,0,0,0|1,0,0]=3 46 B8R0.23 C=C(CC(C)C)C(=O)O BB31-4322 [1,1,0,0,0,0|1,0,1]=4 47 B10R0.87 CCCCC(CC)CC(=O)O BB31-4774 [0,1,0,0,0,1|2,0,0]=4 48 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O BB31-4956 [0,2,0,0,0,0|2,0,0]=4 49 B10R0.57 COC(=O)[C@H](N)CCC(N)=O BB32-3917 [0,2,0,0,0,0|2,0,0]=4 50 B10R0.84 CN[C@@H](CCC(=O)O)C(=O)O BB31-7426 [0,2,0,0,0,0|2,0,0]=4 51 B10R0.93 N[C@@H](C[C@H](N)C(=O)O)C(=O)O BB31-3055 [0,2,0,0,0,0|2,0,0]=4 52 B10R0.75 CCCCCC[C@@H](N)C(=O)O BB31-8419 [0,2,0,0,0,0|1,0,0]=3 53 B8R1.2 O=CC1CCCCO1 BB32-0336 [1,0,0,1,0,0|2,0,0]=4 54 B8R1.2 O=CC1CCNCC1 BB31-0713 [1,0,0,1,0,0|2,0,0]=4 55 B8R1.5 NC1CCCCC1=O BB31-7416 [1,0,0,1,0,0|1,0,0]=3 56 B8R1.5 NC1CCCNC1=O BB52-8540 [1,0,0,1,0,0|2,0,0]=4 57 B8R1.5 N[C@@H]1CCOC[C@H]1O BB31-3182 [1,0,0,1,0,0|0,1,1]=4 58 B8R1.4 CC1CCOC(=O)O1 BB31-3403 [1,0,0,1,0,0|2,0,0]=4 59 B8R1.4 CN1CCCC(=O)C1 BB31-5533 [1,0,0,1,0,0|2,0,0]=4 60 B8R1.6 COCC1CC(=O)C1 BB31-5157 [1,0,0,1,0,0|1,1,0]=4 61 B8R1.7 NC(=O)[C@@H]1CCNC1 BB31-1778 [1,0,0,1,0,0|2,0,0]=4 62 B8R1.7 NC(=O)[C@H]1CCNC1 BB31-1805 [1,0,0,1,0,0|2,0,0]=4 63 B8R1.7 O=C(O)C1CCCS1 BB32-0695 [1,0,0,1,0,0|2,0,0]=4 64 B8R1.7 O=C(O)[C@H]1CCNC1 BB31-5430 [1,0,0,1,0,0|1,0,0]=3 65 B8R1.31 CC1CCC1C(=O)O BB31-4909 [1,0,0,1,0,0|1,0,0]=3 66 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O BB31-3568 [1,0,0,1,0,0|2,0,0]=4 67 B8R1.34 O=C(O)CC1COC1 BB31-1686 [1,0,0,1,0,0|0,1,0]=3 68 B8R1.43 N#C[C@@H]1C[C@H]1C(=O)O BB32-1878 [1,0,0,1,0,0|2,0,0]=4 69 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 BB31-7196 [1,0,0,1,0,0|2,0,0]=4 70 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 BB31-8607 [1,0,0,1,0,0|2,0,0]=4 71 B8R1.23 O=C(O)C1CC(Cl)C1 BB31-7948 [1,0,0,1,0,0|2,0,0]=4 72 B8R1.23 O=C(O)[C@H]1C[C@@H](F)C1 BB31-0994 [1,0,0,1,0,0|2,0,0]=4 73 B8R1.23 O=C(O)[C@H]1C[C@H](F)C1 BB31-0993 [1,0,0,1,0,0|2,0,0]=4 74 B8R1.78 O=C(O)C1(O)COC1 BB31-2829 [1,0,0,1,0,0|1,1,0]=4 75 B10R1.18 O=C(O)CC1CCNCC1 BB52-6002 [0,0,0,1,0,1|2,0,0]=4 76 B10R1.18 O=C(O)CC1COCCN1 BB31-6596 [0,0,0,1,0,1|2,0,0]=4 77 B10R1.61 N[C@@H]1CCCC[C@@H]1C(=O)O BB31-3040 [0,0,0,1,0,1|1,0,0]=3 78 B10R1.61 N[C@H]1CC=CC[C@H]1C(=O)O BB31-6117 [0,0,0,1,0,1|1,0,1]=4 79 B10R1.291 CN1CCC[C@@]1(C)C(=O)O BB31-9968 [0,1,0,1,0,0|2,0,0]=4 80 B10R1.13 CC1=CCC(C(=O)O)CC1 BB32-2492 [0,1,0,1,0,0|2,0,0]=4 81 B10R1.13 O=C(O)C1CCC(F)CC1 BB31-7519 [0,1,0,1,0,0|2,0,0]=4 82 B10R1.13 O=C(O)C1CCC(O)CN1 BB31-1677 [0,1,0,1,0,0|1,0,0]=3 83 B10R1.13 O=C(O)[C@@H]1CC[C@H](O)CN1 BB32-0576 [0,1,0,1,0,0|1,0,0]=3 84 B10R1.349 CN(C)C1CC(C(=O)O)C1 BB31-3172 [0,1,0,1,0,0|2,0,0]=4 85 B10R1.470 C[C@@]1(C(=O)O)CCC(=O)N1 BB32-0853 [0,1,0,1,0,0|2,0,0]=4 86 B10R1.15 COC(=O)C1CCSCC1 BB31-1822 [0,1,0,1,0,0|1,0,0]=3 87 B10R1.15 COC(=O)[C@H]1COCCN1 BB31-5008 [0,1,0,1,0,0|2,0,0]=4 88 B10R1.15 COC(=O)[C@H]1COCCN1 BB31-9151 [0,1,0,1,0,0|2,0,0]=4 89 B10R1.182 COC(=O)[C@@H](N)C1CCC1 BB31-2238 [0,1,0,1,0,0|1,0,0]=3 90 B10R1.194 CN1C(=O)CCC1C(=O)O BB51-0407 [0,1,0,1,0,0|2,0,0]=4 91 B10R1.348 O=C(O)C1CCC=CCC1 BB31-3125 [0,1,0,1,0,0|2,0,0]=4 92 B10R1.348 O=C(O)C1CCCNCC1 BB31-7509 [0,1,0,1,0,0|2,0,0]=4 93 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 BB32-3911 [0,1,0,1,0,0|2,0,0]=4 94 B10R1.113 O=C(O)[C@@H]1CCC[C@H](O)C1 BB31-7694 [0,1,0,1,0,0|2,0,0]=4 95 B10R1.204 N[C@@H](CC1CCC1)C(=O)O BB31-1413 [0,1,0,1,0,0|1,0,0]=3 96 B10R1.363 CC1(C(=O)O)CC=CCC1 BB31-3321 [0,1,0,1,0,0|2,0,0]=4 97 B10R1.363 O=C(O)C1(F)CCOCC1 BB31-0619 [0,1,0,1,0,0|1,1,0]=4 98 B10R2.178 O=C1CCC2CCC1N2 BB31-3938 [0,0,0,2,0,0|2,0,0]=4 99 B10R2.351 O=C(O)[C@@H]1[C@H]2CNC[C@H]21 BB58-1928 [0,0,0,2,0,0|2,0,0]=4 100 B10R2.638 O=C(O)C1CC12CCC2 BB32-0649 [0,0,0,2,0,0|2,0,0]=4