0 B7R0.6 C=C(C)CCC(=C)C D89711 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.6 CC(=O)COC(C)=O D88372 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(C)CCC(=O)Cl D91586 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 CC(C)OCC(=O)O S10646 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 N=C(N)SCC(=O)O D95830 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.6 NC(=O)CCC(=O)O H12054 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.6 NC(=O)SCC(=O)O E72504 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.6 NC(=O)\C=C/C(N)=O D91268 [0,0,0,0,0,0|2,0,2]=4 8 B7R0.6 O=C(O)\C=C\C(=O)O D88326 [0,0,0,0,0,0|1,0,2]=3 9 B7R0.6 O=C([O-])C#CC(=O)O D97710 [0,0,0,0,0,0|1,0,2]=3 10 B7R0.6 O=C([O-])\C=C/C(=O)[O-] F17032 [0,0,0,0,0,0|1,0,3]=4 11 B6R0.4 C#CCCC(=O)[O-] D86943 [1,0,0,0,0,0|0,0,3]=4 12 B6R0.4 C#CCSC(C)=O AT19938 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.4 C=C(C)CCCC D91349 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 C=CCCB(O)O AT21524 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.4 C=CCCC(=C)C D91319 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 C=CCCC(C)=O D90803 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.4 C=CCCC(C)C D91308 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.4 C=CCNC(N)=O D88233 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.4 CC(=O)NCCCl 57501 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 CC(=O)SCC#N W15790 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.4 CCCCC(=O)Br D92781 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.4 CCCC[C@H](C)O D97165 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.4 CCCC[C@H](C)O D97166 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.4 CSCCC(=O)Cl D91387 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.4 C\C=N/NC(N)=O D88228 [1,0,0,0,0,0|3,0,0]=4 26 B8R0.9 CNC(=O)CNC(C)=O FD21634 [0,1,0,0,0,0|2,0,0]=3 27 B8R0.9 C\C(CCC(C)C)=N/O D91366 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.9 C\C=C(C)\C=C\C(=O)O 71024 [0,1,0,0,0,0|1,0,2]=4 29 B8R0.9 NCC(=O)CCC(=O)O 27973 [0,1,0,0,0,0|0,0,0]=1 30 B8R0.9 NCC(=O)NCC(=O)O D90716 [0,1,0,0,0,0|1,0,0]=2 31 B8R0.23 C=C(C)C[C@H](N)C(=O)O A50369 [0,1,0,0,0,0|1,0,0]=2 32 B8R0.23 CC(=O)N[C@@H](C)C(C)=O 59332 [0,1,0,0,0,0|2,0,0]=3 33 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl T71024 [0,1,0,0,0,0|2,0,0]=3 34 B8R0.23 CC(C)C[C@H](Cl)C(=O)O E72665 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.23 CC(C)C[C@H](Cl)C(=O)O T70718 [0,1,0,0,0,0|1,0,1]=3 36 B8R0.23 CC(C)C[C@H](N)C(N)=O D75125 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.23 CC(C)C[C@H](N)C(N)=O FD21909 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.23 CC(C)[C@@H](N)CC(=O)O F53429 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.23 CN(CC(=O)O)C(N)=O D73357 [0,1,0,0,0,0|2,0,0]=3 40 B8R0.23 C[C@@H](CC(=O)Cl)C(=O)Cl 30275 [0,1,0,0,0,0|2,0,0]=3 41 B8R0.23 C[C@@H](CC(=O)O)N(C)C AT26641 [0,1,0,0,0,0|2,0,0]=3 42 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] F11081 [0,1,0,0,0,0|1,0,0]=2 43 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] FD20029 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.23 O=C(O)C[C@H](O)C(=O)O D91963 [0,1,0,0,0,0|1,0,0]=2 45 B8R1.3 CN1CCC(=O)CC1 A51169 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.77 CC1(C)O[C@@H]1C(=O)O AC5964 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.77 O=C(O)[C@H]1CC1(Cl)Cl AT10912 [0,0,0,1,0,0|2,0,1]=4 48 B6R0.2 CC(=O)\C=C(\C)[O-] D91257 [0,0,0,0,1,0|1,0,2]=4 49 B6R0.2 CC(=O)\C=C(\C)[O-] D91267 [0,0,0,0,1,0|1,0,2]=4 50 B6R0.2 CC(=O)\C=C(\C)[O-] D91273 [0,0,0,0,1,0|1,0,2]=4 51 B6R0.2 CC(=O)\C=C(\C)[O-] H10081 [0,0,0,0,1,0|1,0,2]=4 52 B6R0.2 CC(=O)\C=C(\C)[O-] H10704 [0,0,0,0,1,0|1,0,2]=4 53 B6R0.2 CC(I)=CC(=O)O E72300 [0,0,0,0,1,0|1,0,1]=3 54 B6R0.2 NC(=O)CC(N)=S F20869 [0,0,0,0,1,0|2,1,0]=4 55 B6R0.2 O=C(Cl)CC(=O)Cl D91396 [0,0,0,0,1,0|2,0,0]=3 56 B6R0.2 O=C(O)C=C(Cl)Cl A10419 [0,0,0,0,1,0|2,0,1]=4 57 B8R0.28 CC(=O)CCOC(C)C D91116 [0,0,0,0,0,1|2,0,1]=4 58 B8R0.28 CC(C)CCCC(=O)O D91448 [0,0,0,0,0,1|1,0,1]=3 59 B8R0.28 CN(C)C\C=C\C(=O)O F10370 [0,0,0,0,0,1|2,0,1]=4 60 B8R0.28 O=C(Cl)CCCC(=O)Cl F53553 [0,0,0,0,0,1|2,0,0]=3 61 B8R0.28 O=C([O-])CCCC(=O)[O-] D90710 [0,0,0,0,0,1|1,0,1]=3 62 B8R0.28 O=C([O-])CNCC(=O)[O-] F13715 [0,0,0,0,0,1|1,0,1]=3 63 B5R0.1 CC(=O)CCN 89829 [2,0,0,0,0,0|1,0,0]=3 64 B5R0.1 CC(=O)\C=C\[O-] D78712 [2,0,0,0,0,0|0,0,2]=4 65 B5R0.1 CC(=O)\C=N\O 34785 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.1 CN(C)CC=O D82969 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 CN(C)CC=O D87734 [2,0,0,0,0,0|2,0,0]=4 68 B5R0.1 CN(C)CCO A11060 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.1 C\C=C\C(N)=O D89245 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.1 NC(=O)CCCl S12033 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 NOCC(=O)O AT14480 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.2 C=CCCC=C F14840 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.2 C=CC\C=C\C F19222 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.2 CSCCC=O A10691 [2,0,0,0,0,0|1,0,0]=3 75 B7R0.2 CN(C=O)CC(=O)O AC6048 [1,1,0,0,0,0|1,0,0]=3 76 B7R0.3 CCC(=O)NCCO D90897 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.3 COC(=O)NCCO AT13704 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.3 C\C=C\CC(=O)OC D92089 [1,1,0,0,0,0|0,0,1]=3 79 B7R0.3 [C-]#[N+]CCC(=O)OC D87661 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.4 C=CCSCC(=O)O W18604 [1,1,0,0,0,0|0,0,1]=3 81 B7R0.4 CC(=O)NCCCO W12709 [1,1,0,0,0,0|0,0,1]=3 82 B7R0.4 CCCC#CC(=O)O D90924 [1,1,0,0,0,0|0,0,2]=4 83 B7R0.4 CCOCCC(=O)O F11739 [1,1,0,0,0,0|0,0,1]=3 84 B7R0.4 CCOCCC(C)=O D90475 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.4 COCCOC(=O)Cl D89328 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.4 NCCCCC(=O)O T70410 [1,1,0,0,0,0|0,0,1]=3 87 B7R0.4 O=C(O)CCCCO C72352 [1,1,0,0,0,0|0,0,1]=3 88 B7R0.5 CCCC(=O)C(=O)O T71973 [1,1,0,0,0,0|0,0,2]=4 89 B7R0.5 CCC[C@H](C)C(C)=O T72174 [1,1,0,0,0,0|1,0,1]=4 90 B7R0.5 CCC[C@H](N)C(=O)O 69024 [1,1,0,0,0,0|0,0,1]=3 91 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [1,1,0,0,0,0|1,0,1]=4 92 B7R0.5 N#CC[C@H](N)C(=O)O FD21131 [1,1,0,0,0,0|1,0,1]=4 93 B7R0.5 NCC[C@H](N)C(=O)O W10603 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.5 N[C@@H](CCS)C(=O)O D90809 [1,1,0,0,0,0|0,1,1]=4 95 B7R0.8 CCCCP(=O)(O)O D89182 [1,1,0,0,0,0|1,0,1]=4 96 B7R0.9 CC(C)(N)CC(=O)O 23715 [0,1,0,0,1,0|1,0,1]=4 97 B7R0.9 CS(=O)(=O)CC(N)=O AC6569 [0,1,0,0,1,0|2,0,0]=4 98 B7R0.16 CC(C)[C@H](Cl)C(=O)O C15445 [0,1,0,0,1,0|1,0,1]=4 99 B7R0.16 CC(C)[C@H]([15NH2])C(=O)O 41398 [0,1,0,0,1,0|1,0,1]=4 100 B9R0.7 CC(=O)SC[C@H](C)C(=O)O D88420 [0,1,0,0,0,1|0,0,0]=2 101 B9R0.7 CS(=O)CCC(N)C(=O)O D91281 [0,1,0,0,0,1|1,0,0]=3 102 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O D91481 [0,1,0,0,0,1|1,0,0]=3 103 B9R0.7 NC(=O)CC[C@H](N)C(N)=O FD21548 [0,1,0,0,0,1|2,0,0]=4 104 B9R0.7 [15NH2][C@@H](CCC(=O)O)C(=O)O 41414 [0,1,0,0,0,1|1,0,0]=3 105 B9R0.56 O=C(O)CNC[P@](=O)([O-])O H11392 [0,1,0,0,0,1|2,0,0]=4 106 B9R0.23 COC(=O)[C@@H](N)CC(C)C FD21914 [0,2,0,0,0,0|1,0,1]=4 107 B9R0.42 C[C@H](NC(=O)CN)C(=O)O FD21063 [0,2,0,0,0,0|1,0,0]=3 108 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O F53582 [0,2,0,0,0,0|1,0,1]=4 109 B9R0.11 CC(C)C[C@](C)(N)C(=O)O FD21916 [0,2,0,0,0,0|1,0,1]=4 110 B9R0.11 C[C@](O)(CC(=O)[O-])C(=O)[O-] AT25343 [0,2,0,0,0,0|1,0,1]=4 111 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O F11099 [0,2,0,0,0,0|1,0,0]=3 112 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O C10312 [0,2,0,0,0,0|1,0,0]=3 113 B9R0.39 CN[C@@H](CC(C)C)C(=O)O FD21925 [0,2,0,0,0,0|1,0,1]=4 114 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O FD21268 [0,2,0,0,0,0|2,0,0]=4 115 B9R0.79 NC(C(=O)O)C(O)C(=O)O D90978 [0,2,0,0,0,0|1,0,0]=3 116 B9R0.79 O=C(O)[C@@H](O)[C@@H](O)C(=O)O D91276 [0,2,0,0,0,0|1,0,0]=3 117 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O D90811 [0,2,0,0,0,0|1,0,0]=3 118 B9R0.79 O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-] D92283 [0,2,0,0,0,0|1,0,1]=4 119 B7R1.2 CC1=CC(=O)OC1 C16080 [1,0,0,1,0,0|2,0,0]=4 120 B7R1.2 CC1=CCC(=O)O1 D88375 [1,0,0,1,0,0|0,0,1]=3 121 B7R1.12 CC1CC1C(=O)Cl 79530 [1,0,0,1,0,0|1,0,1]=4 122 B7R1.12 CC1CC1C(=O)O 79585 [1,0,0,1,0,0|0,0,1]=3 123 B7R1.12 CC1CC1C(N)=O CS1530 [1,0,0,1,0,0|1,0,1]=4 124 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16423 [0,0,0,1,0,1|0,0,2]=4 125 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 P16433 [0,0,0,1,0,1|0,0,2]=4 126 B9R1.35 O=C(O)[C@@H]1C[C@H](Br)CN1 D83167 [0,0,0,1,0,1|1,0,1]=4 127 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10066 [0,0,0,1,0,1|0,0,2]=4 128 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 C10788 [0,0,0,1,0,1|0,0,2]=4 129 B9R1.35 O=C1N[C@H](C(=O)O)CS1 AT20226 [0,0,0,1,0,1|1,0,0]=3 130 B9R1.161 O=C(O)[C@H]1O[C@@H]1C(=O)O D90491 [0,0,0,1,0,1|1,0,0]=3 131 B9R1.161 O=C(O)[C@H]1O[C@H]1C(=O)O D90518 [0,0,0,1,0,1|1,0,0]=3 132 B5R0.5 C=C(C)C(=O)[O-] D91355 [0,0,0,0,2,0|1,0,1]=4 133 B5R0.5 C=C(C)C(C)=O D87596 [0,0,0,0,2,0|2,0,0]=4 134 B5R0.5 CC(=O)[C@H](C)O D93492 [0,0,0,0,2,0|1,0,1]=4 135 B5R0.5 O=C(O)C(=O)O A11520 [0,0,0,0,2,0|1,0,0]=3 136 B5R0.5 O=C([O-])C(=O)[O-] H10855 [0,0,0,0,2,0|1,0,1]=4 137 B9R0.55 CC(=O)NCCNC(C)=O D89840 [0,0,0,0,0,2|1,0,0]=3