0 B6R0.5 BrCCP(O)(O)=O AK113299 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.5 CCCS(=O)(N)=O AK113525 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.5 CS(=O)(OCC)=O AK544582 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.5 NCCP(O)(O)=O AK113300 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.5 NCCS(=O)(N)=O AK145430 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.5 NCC[S](=O)(=O)C AK-39784 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.1 C#CCC(O)=O AK106962 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 C(C(=O)O)NC AK-47434 [1,0,0,0,0,0|3,0,0]=4 8 B5R0.1 CCCB(O)O AK-47948 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 C[C@@H](O)CCO AK-86774 [1,0,0,0,0,0|2,1,0]=4 10 B5R0.1 NCCC(N)=O AK-26218 [1,0,0,0,0,0|3,0,0]=4 11 B5R0.1 NCCC(O)=O AK-41261 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.1 O=P(CCN)O AK477259 [1,0,0,0,0,0|2,0,0]=3 13 B5R0.4 C([S](=O)(=O)N)C AK-46734 [1,0,0,0,0,0|1,0,0]=2 14 B5R0.4 CS(=O)(OC)=O AK114353 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.4 C[S](=O)(=O)NC AK-44250 [1,0,0,0,0,0|2,0,0]=3 16 B5R0.4 NCP(O)(O)=O AK384725 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.8 C([P](O)(O)=O)CCN AK-33107 [0,1,0,0,0,0|2,0,1]=4 18 B7R0.8 CCCCS(=O)([O-])=O AK-86030 [0,1,0,0,0,0|1,0,1]=3 19 B7R0.8 CNCCS([O-])(=O)=O AK102435 [0,1,0,0,0,0|1,0,1]=3 20 B7R0.8 CS(=O)(=O)CCCO AK-69410 [0,1,0,0,0,0|1,1,0]=3 21 B7R0.8 NCCCS([O-])(=O)=O AK111415 [0,1,0,0,0,0|1,0,1]=3 22 B7R0.8 O=S(CCCN)(O)=O AK208811 [0,1,0,0,0,0|1,0,0]=2 23 B7R0.8 O=S(N)(NCCC)=O AK162356 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.8 [NH-]S(=O)(NCCC)=O AK161020 [0,1,0,0,0,0|2,0,0]=3 25 B7R0.8 [NH-]S(=O)(NCCC)=O AK548801 [0,1,0,0,0,0|2,0,0]=3 26 B7R0.9 C=C(C)CS(=O)([O-])=O AK164121 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.9 CS(=O)(=O)CC(O)=O AK-82795 [0,1,0,0,0,0|1,1,1]=4 28 B7R0.9 CS(=O)(OC(C)C)=O AK117725 [0,1,0,0,0,0|3,0,0]=4 29 B7R1.14 O=S1(C=CCO1)=O AK-41034 [0,0,0,1,0,0|1,0,2]=4 30 B7R1.14 O=S1(NCCN1)=O AK-79461 [0,0,0,1,0,0|3,0,0]=4 31 B7R1.14 O=S1(OCCC1)=O AK-54023 [0,0,0,1,0,0|1,0,0]=2 32 B7R1.14 O=S1(OCCO1)=O AK116907 [0,0,0,1,0,0|2,0,0]=3 33 B7R1.26 C1(CC1)[S](=O)(=O)N AK-23883 [0,0,0,1,0,0|2,0,0]=3 34 B4R0.1 CCB(O)O AK-25979 [2,0,0,0,0,0|1,0,1]=4 35 B4R0.1 O=C(O)CN AK-77854 [2,0,0,0,0,0|2,0,0]=4 36 B4R0.2 OCCCBr AK-77055 [2,0,0,0,0,0|2,0,0]=4 37 B4R0.3 CS(=O)(N)=O AK101074 [2,0,0,0,0,0|1,0,0]=3 38 B4R0.3 O=S(N)(N)=O AK-90807 [2,0,0,0,0,0|2,0,0]=4 39 B6R0.1 O=C(OC)CCBr AK-91613 [1,1,0,0,0,0|2,0,0]=4 40 B6R0.1 O=C(OC)CCN AK-46776 [1,1,0,0,0,0|2,0,0]=4 41 B6R0.1 O=C(OC)CCO AK-83355 [1,1,0,0,0,0|1,1,0]=4 42 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [1,1,0,0,0,0|2,0,0]=4 43 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [1,1,0,0,0,0|2,0,0]=4 44 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [1,1,0,0,0,0|1,1,0]=4 45 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [1,1,0,0,0,0|2,0,0]=4 46 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [1,1,0,0,0,0|2,0,0]=4 47 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [1,1,0,0,0,0|1,0,0]=3 48 B6R0.3 C(C(C(O)=O)N)O AK-46543 [1,1,0,0,0,0|1,1,0]=4 49 B6R0.3 C(C(N)C(O)=O)C AK-46591 [1,1,0,0,0,0|2,0,0]=4 50 B6R0.3 C(S)C(N)C(O)=O AK-73021 [1,1,0,0,0,0|1,0,0]=3 51 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [1,1,0,0,0,0|2,0,0]=4 52 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [1,1,0,0,0,0|2,0,0]=4 53 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [1,1,0,0,0,0|2,0,0]=4 54 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [1,1,0,0,0,0|2,0,0]=4 55 B6R0.3 NC(CO)C(O)=O AK-41368 [1,1,0,0,0,0|1,1,0]=4 56 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [1,1,0,0,0,0|1,0,0]=3 57 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [1,1,0,0,0,0|1,0,0]=3 58 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [1,1,0,0,0,0|2,0,0]=4 59 B6R0.3 O=C(O)C(C)CBr AK116257 [1,1,0,0,0,0|2,0,0]=4 60 B6R0.3 O=C(O)C(N)CN AK-44800 [1,1,0,0,0,0|2,0,0]=4 61 B6R0.3 O=C(O)C(O)CO AK114312 [1,1,0,0,0,0|1,1,0]=4 62 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [1,1,0,0,0,0|1,1,0]=4 64 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [1,1,0,0,0,0|1,0,0]=3 65 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [1,1,0,0,0,0|2,0,0]=4 67 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [1,1,0,0,0,0|2,0,0]=4 68 B6R0.3 O=C(O)[C@H](N)CS AK175126 [1,1,0,0,0,0|1,0,0]=3 69 B6R0.4 O=C(O)CCC#N AK-47909 [1,1,0,0,0,0|2,0,0]=4 70 B6R0.4 O=C(O)CCCCl AK113749 [1,1,0,0,0,0|2,0,0]=4 71 B6R0.4 O=C(O)CCCN AK-43987 [1,1,0,0,0,0|2,0,0]=4 72 B6R0.4 O=C(O)CCNC AK155866 [1,1,0,0,0,0|2,0,0]=4 73 B6R0.4 O=C(O)CCOC AK-88477 [1,1,0,0,0,0|1,1,0]=4 74 B6R0.4 OC(=O)CCC#C AK-32594 [1,1,0,0,0,0|2,0,0]=4 75 B6R0.7 CC(S(=O)(N)=O)C AK108357 [1,1,0,0,0,0|1,0,0]=3 76 B6R0.7 CN([S](=O)(=O)N)C AK-49758 [1,1,0,0,0,0|2,0,0]=4 77 B6R0.8 CCS(=O)(OC)=O AK544583 [1,1,0,0,0,0|0,0,0]=2 78 B8R0.21 CCCCCS([O-])(=O)=O AK-86036 [0,2,0,0,0,0|1,0,1]=4 79 B8R0.21 CS(=O)(OCCCC)=O AK114028 [0,2,0,0,0,0|2,0,0]=4 80 B8R0.24 O=S(CC(O)CCl)([O-])=O AK163785 [0,2,0,0,0,0|0,1,1]=4 81 B8R0.24 O=S(CC(S)CS)([O-])=O AK163493 [0,2,0,0,0,0|0,0,1]=3 82 B8R0.29 N[S](=O)(=O)CCC(=O)O AK-39876 [0,2,0,0,0,0|1,1,0]=4 83 B8R0.29 O=C(O)CCS(=O)(C)=O AK125200 [0,2,0,0,0,0|1,1,0]=4 84 B8R0.12 C(CO)S(=O)(=O)N(C)C AK-26422 [0,2,0,0,0,0|1,1,0]=4 85 B8R0.30 O=S(CCO)(CCO)=O AK114621 [0,2,0,0,0,0|0,1,0]=3 86 B6R1.2 O=C1CSCC1 AK-40135 [1,0,0,1,0,0|2,0,0]=4 87 B8R1.51 NC1CCS(C1)(=O)=O AK-81662 [0,1,0,1,0,0|2,0,0]=4 88 B8R1.51 N[C@@H]1CCS(C1)(=O)=O AK210018 [0,1,0,1,0,0|2,0,0]=4 89 B8R1.56 O=S(CC1CC1)(N)=O AK-59689 [0,1,0,1,0,0|2,0,0]=4 90 B8R1.72 O=S1(CCCCO1)=O AK-49451 [0,1,0,1,0,0|1,0,0]=3 91 B8R1.72 O=S1(CCNCC1)=O AK-26927 [0,1,0,1,0,0|2,0,0]=4 92 B8R1.72 O=S1(CCNCC1)=O AK-34978 [0,1,0,1,0,0|2,0,0]=4 93 B8R1.70 O=S(C1(C)CC1)(N)=O AK-40500 [0,1,0,1,0,0|2,0,0]=4