0 B9R0.7 CC(=O)OCC(N)C(=O)O 4157-1-X8 [0,0,0,0,0,0|3,0,0]=3 1 B9R0.7 CC(=O)SCC(C)C(=O)O 6166-1-X3 [0,0,0,0,0,0|4,0,0]=4 2 B9R0.7 CC(CCC(=O)O)C(=O)O 2121-1-40 [0,0,0,0,0,0|4,0,0]=4 3 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O 2121-1-0V [0,0,0,0,0,0|4,0,0]=4 4 B9R0.7 C[C@H](CCC(=O)O)C(=O)O 2121-1-R2 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.7 C[S+](C)CCC(N)C(=O)O 8166-9-00 [0,0,0,0,0,0|0,0,0]=0 6 B9R0.7 C[S+](C)CC[C@@H](N)C(=O)O 8166-9-R0 [0,0,0,0,0,0|0,0,0]=0 7 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 4157-1-R7 [0,0,0,0,0,0|3,0,0]=3 8 B9R0.7 NC(=O)NC[C@H](N)C(=O)O 4157-1-W3 [0,0,0,0,0,0|4,0,0]=4 9 B9R0.7 NC(CCC(=O)O)C(=O)O 4157-1-17 [0,0,0,0,0,0|3,0,0]=3 10 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 4157-5-S4 [0,0,0,0,0,0|3,0,0]=3 11 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 4157-1-R4 [0,0,0,0,0,0|3,0,0]=3 12 B9R0.7 [C@@H](C)(CSC(C)=O)C(=O)O 6166-1-S1 [0,0,0,0,0,0|4,0,0]=4 13 B9R0.7 [C@H](N)(CCC(=O)O)C(=O)O 4157-1-S4 [0,0,0,0,0,0|3,0,0]=3 14 B8R0.8 C#CCC[C@@H](N)C(=O)O 4557-1-R1 [1,0,0,0,0,0|1,0,1]=3 15 B8R0.8 CCCCC(Br)C(=O)O 2121-9-16 [1,0,0,0,0,0|2,0,0]=3 16 B8R0.8 CCCCC(C)C(=O)O 2121-1-0S [1,0,0,0,0,0|2,0,0]=3 17 B8R0.8 COCC[C@H](N)C(=O)O 4157-5-S8 [1,0,0,0,0,0|0,1,0]=2 18 B8R0.8 CSCCC(N)C(=O)O 8166-1-00 [1,0,0,0,0,0|0,0,1]=2 19 B8R0.8 NOCC[C@H](N)C(=O)O 4157-1-08 [1,0,0,0,0,0|1,1,0]=3 20 B8R0.8 [C@H](N)(CCSC)C(=O)O 8166-1-S5 [1,0,0,0,0,0|0,0,1]=2 21 B8R0.28 C=C(C)CCCC(=O)O 2321-1-18 [1,0,0,0,0,0|1,0,1]=3 22 B8R0.28 CC(=O)CCCC(=O)O 2129-1-0X [1,0,0,0,0,0|2,0,0]=3 23 B8R0.28 CC(=O)CCCC(C)C 2117-1-0E [1,0,0,0,0,0|2,0,0]=3 24 B8R0.28 CC(=O)CCCN(C)C 4156-1-51 [1,0,0,0,0,0|2,0,0]=3 25 B8R0.28 CC(=O)CCOC(C)C 2117-1-0F [1,0,0,0,0,0|3,0,0]=4 26 B8R0.28 CC(=O)OCCN(C)C 4132-1-05 [1,0,0,0,0,0|3,0,0]=4 27 B8R0.28 CC(C)CCCC(=O)O 2121-1-15 [1,0,0,0,0,0|1,0,0]=2 28 B8R0.28 CC(C)CCOC(=O)Cl 2116-5-27 [1,0,0,0,0,0|3,0,0]=4 29 B8R0.28 CN(C)C\C=C\C(=O)O 4358-5-32 [1,0,0,0,0,0|1,0,2]=4 30 B8R0.28 O=C(O)CCCC(=O)O 2121-1-25 [1,0,0,0,0,0|3,0,0]=4 31 B10R0.43 NC(=O)CCC(N)(F)C(=O)O 4157-3-00 [0,1,0,0,0,0|3,0,0]=4 32 B10R0.82 COC(=O)CC[C@H](N)C(=O)O 4157-1-S0 [0,1,0,0,0,0|2,0,0]=3 33 B10R0.82 COC(=O)CC[C@H](N)C(N)=O 4158-5-S1 [0,1,0,0,0,0|3,0,0]=4 34 B10R0.92 CS(=N)(=O)CC[C@@H](N)C(=O)O 8169-1-R1 [0,1,0,0,0,0|1,0,1]=3 35 B10R0.93 NC(=O)[C@@H](F)C[C@H](N)C(=O)O 4157-3-29 [0,1,0,0,0,0|3,0,0]=4 36 B10R0.93 NC(=O)[C@H](F)C[C@H](N)C(=O)O 4157-3-0B [0,1,0,0,0,0|3,0,0]=4 37 B10R0.93 NC(=O)[C@H](F)C[C@H](N)C(=O)O 4157-3-40 [0,1,0,0,0,0|3,0,0]=4 38 B10R0.93 N[C@@H](C[C@@H](F)C(=O)O)C(=O)O 4157-3-10 [0,1,0,0,0,0|3,0,0]=4 39 B10R0.93 N[C@@H](C[C@H](F)C(=O)O)C(=O)O 4157-3-11 [0,1,0,0,0,0|3,0,0]=4 40 B10R0.93 N[C@@H](C[C@H](N)C(=O)O)C(=O)O 4157-1-0L [0,1,0,0,0,0|3,0,0]=4 41 B10R0.93 N[C@H](C[C@@H](N)C(=O)O)C(=O)O 4157-1-0Q [0,1,0,0,0,0|3,0,0]=4 42 B10R1.13 CN1CCN(C(=O)O)CC1 4H56-1-962 [0,0,0,1,0,0|3,0,0]=4 43 B10R1.13 NC1CCC(C(=O)O)CC1 4257-5-0B [0,0,0,1,0,0|3,0,0]=4 44 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 4257-5-X0 [0,0,0,1,0,0|3,0,0]=4 45 B10R1.13 O=C(O)C1CCC(Cl)CC1 2221-5-00 [0,0,0,1,0,0|3,0,0]=4 46 B10R1.13 O=C(O)C1CCC(O)CC1 2221-1-1M [0,0,0,1,0,0|3,0,0]=4 47 B10R1.13 O=C(O)[C@@H]1CC[C@@H](O)CN1 4H57-5-17 [0,0,0,1,0,0|2,0,0]=3 48 B10R1.13 O=C(O)[C@H]1CC[C@@H](O)CC1 2229-1-1G [0,0,0,1,0,0|3,0,0]=4 49 B10R1.359 CC1(C)CCC(C(=O)O)C1 2221-1-45 [0,0,0,1,0,0|2,0,0]=3 50 B10R1.359 CC1(C)OCC(C(=O)O)O1 2H21-1-39 [0,0,0,1,0,0|3,0,0]=4 51 B8R0.23 CC(=O)CC(C)C(=O)O 2129-1-0G [0,0,0,0,1,0|3,0,0]=4 52 B8R0.23 CC(C)CC(Br)C(=O)O 2121-9-0D [0,0,0,0,1,0|2,0,0]=3 53 B8R0.23 CC(C)CC(O)C(=O)O 2129-1-0U [0,0,0,0,1,0|2,0,0]=3 54 B8R0.23 CC(C)C[C@@H](O)C(=O)O 2129-1-RB [0,0,0,0,1,0|2,0,0]=3 55 B8R0.23 CC(C)C[C@H](Cl)C(=O)O 2121-5-S2 [0,0,0,0,1,0|2,0,0]=3 56 B8R0.23 CC(C)C[C@H](F)C(=O)O 2121-3-S2 [0,0,0,0,1,0|2,0,0]=3 57 B8R0.23 CC(C)C[C@H](N)C(N)=O 4158-5-02 [0,0,0,0,1,0|2,0,0]=3 58 B8R0.23 CS(=O)C[C@H](N)C(=O)O 8162-1-R0 [0,0,0,0,1,0|1,0,1]=3 59 B8R0.23 NC(=O)CC(N)C(=O)O 4157-1-26 [0,0,0,0,1,0|3,0,0]=4 60 B8R0.23 NC(=O)C[C@H](N)C(=O)O 5157-1-01 [0,0,0,0,1,0|3,0,0]=4 61 B8R0.23 NC(CC(=O)O)C(=O)O 4157-1-0G [0,0,0,0,1,0|3,0,0]=4 62 B8R0.23 N[C@@H](CS(=O)O)C(=O)O 8157-1-02 [0,0,0,0,1,0|2,0,1]=4 63 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O 4157-1-RE [0,0,0,0,0,1|3,0,0]=4 64 B7R0.3 CCCC[C@@H](N)CO 4156-1-73 [2,0,0,0,0,0|1,0,1]=4 65 B7R0.3 CCCC[C@H](N)CO 4156-1-71 [2,0,0,0,0,0|1,0,1]=4 66 B7R0.3 CSCCC(N)CO 8166-1-18 [2,0,0,0,0,0|0,0,2]=4 67 B7R0.4 C=CCCCC(=O)O 2321-1-0P [2,0,0,0,0,0|1,0,1]=4 68 B7R0.4 CCCCCC(C)=O 2117-1-14 [2,0,0,0,0,0|2,0,0]=4 69 B7R0.4 CCCCCC(N)=O 4148-1-1F [2,0,0,0,0,0|2,0,0]=4 70 B7R0.4 CCCOCC(=O)O 2121-1-0F [2,0,0,0,0,0|2,0,0]=4 71 B7R0.4 CCOCCC(=O)O 2121-1-0E [2,0,0,0,0,0|2,0,0]=4 72 B7R0.4 CN(C)CCCCO 4132-1-04 [2,0,0,0,0,0|1,0,1]=4 73 B7R0.4 COCCCC(=O)O 2121-1-51 [2,0,0,0,0,0|0,1,0]=3 74 B7R0.4 C\C=C\CCC(=O)O 2321-1-X1 [2,0,0,0,0,0|1,0,1]=4 75 B7R0.4 N#CCCCC(=O)O 4137-1-0M [2,0,0,0,0,0|2,0,0]=4 76 B7R0.4 NCCCCC(=O)O 4157-1-22 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.4 NOCCCC(=O)O 4147-9-01 [2,0,0,0,0,0|1,1,0]=4 78 B7R0.4 O=C(O)CCCCCl 2121-5-05 [2,0,0,0,0,0|2,0,0]=4 79 B7R0.5 C#CCC(N)C(=O)O 4557-1-01 [2,0,0,0,0,0|0,0,2]=4 80 B7R0.5 C#CC[C@@H](N)C(=O)O 4557-1-R3 [2,0,0,0,0,0|0,0,2]=4 81 B7R0.5 C#CC[C@H](N)C(=O)O 4557-1-S3 [2,0,0,0,0,0|0,0,2]=4 82 B7R0.5 C=CC[C@@H](N)C(=O)O 4357-1-01 [2,0,0,0,0,0|0,0,2]=4 83 B7R0.5 CCCC(Br)C(=O)O 2121-9-0C [2,0,0,0,0,0|1,0,0]=3 84 B7R0.5 CCCC(C)C(=O)O 2121-1-0R [2,0,0,0,0,0|1,0,0]=3 85 B7R0.5 CCC[C@@H](N)C(=O)O 4157-1-RA [2,0,0,0,0,0|0,0,0]=2 86 B7R0.5 CNCC(N)C(=O)O 4157-5-00 [2,0,0,0,0,0|1,0,0]=3 87 B7R0.5 CNC[C@H](N)C(=O)O 4157-1-SK [2,0,0,0,0,0|1,0,0]=3 88 B7R0.5 COCC(N)C(=O)O 4157-1-18 [2,0,0,0,0,0|0,1,0]=3 89 B7R0.5 COC[C@@H](N)C(=O)O 4157-5-R0 [2,0,0,0,0,0|0,1,0]=3 90 B7R0.5 COC[C@H](N)C(=O)O 4157-1-S3 [2,0,0,0,0,0|0,1,0]=3 91 B7R0.5 NC(CCO)C(=O)O 4157-1-0D [2,0,0,0,0,0|0,1,0]=3 92 B7R0.5 NCCC(N)C(=O)O 4157-5-04 [2,0,0,0,0,0|1,0,0]=3 93 B7R0.5 NCC[C@@H](F)C(=O)O 4157-3-R0 [2,0,0,0,0,0|2,0,0]=4 94 B7R0.5 NCC[C@H](F)C(=O)O 4157-3-S0 [2,0,0,0,0,0|2,0,0]=4 95 B7R0.5 NCC[C@H](N)C(=O)O 4157-1-SG [2,0,0,0,0,0|1,0,0]=3 96 B7R0.6 CC(C)CCC(C)O 2102-1-0C [2,0,0,0,0,0|2,0,0]=4 97 B9R0.6 CCCC(F)C(N)C(=O)O 4157-3-X0 [1,1,0,0,0,0|1,0,0]=3 98 B9R0.8 CCCCC(Br)C(=O)OC 2123-9-27 [1,1,0,0,0,0|2,0,0]=4 99 B9R0.8 CCCC[C@@H](N)C(=O)OC 4158-5-RM [1,1,0,0,0,0|1,0,0]=3 100 B9R0.8 CCCC[C@H](N)C(=O)OC 4158-5-SM [1,1,0,0,0,0|1,0,0]=3 101 B9R0.8 COC(=O)[C@@H](N)CCSC 8166-5-S0 [1,1,0,0,0,0|0,0,1]=3 102 B9R0.8 COC(=O)[C@H](N)CCSC 8166-5-R0 [1,1,0,0,0,0|0,0,1]=3 103 B9R0.13 CCCCC(CC)C(=O)O 2121-1-27 [1,1,0,0,0,0|2,0,0]=4 104 B9R0.42 CNC(=O)C[C@@H](N)C(=O)O 4157-1-R9 [1,1,0,0,0,0|1,0,1]=4 105 B9R0.47 C=CCCCC(N)C(=O)O 4357-1-05 [1,1,0,0,0,0|1,0,1]=4 106 B9R0.47 C=CC[Se]C[C@H](N)C(=O)O 9134-5-00 [1,1,0,0,0,0|1,0,1]=4 107 B9R0.47 NCCCCC(N)C(=O)O 4157-1-0E [1,1,0,0,0,0|1,0,0]=3 108 B9R0.51 CC(N)(CCCN)C(=O)O 4157-1-0K [1,1,0,0,0,0|2,0,0]=4 109 B9R0.51 CC(N)(CCCN)C(=O)O 4157-5-09 [1,1,0,0,0,0|2,0,0]=4 110 B9R0.1 COC(=O)CCCC(=O)O 2123-1-0N [1,1,0,0,0,0|2,0,0]=4 111 B9R0.53 CN(C)CC(O)CC(=O)O 4129-1-X1 [1,1,0,0,0,0|1,0,0]=3 112 B9R0.56 CC(C)(C)OCCC(=O)O 2121-1-10 [1,1,0,0,0,0|2,0,0]=4 113 B9R0.39 CN[C@@H](CC(C)C)C(=O)O 4157-5-08 [0,1,0,0,1,0|1,0,0]=3 114 B9R0.57 CC(C)(C)CC(N)C(=O)O 4157-1-0F [0,1,0,0,1,0|1,0,0]=3 115 B9R0.57 CC(C)(C)C[C@@H](N)C(=O)O 4157-1-R8 [0,1,0,0,1,0|1,0,0]=3 116 B9R0.57 CC(C)(F)C[C@H](N)C(=O)O 4157-3-S3 [0,1,0,0,1,0|1,0,0]=3 117 B9R0.79 CC(C)[C@@H](O)[C@@H](N)C(=O)O 4157-1-0T [0,1,0,0,1,0|1,0,0]=3 118 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O 4156-1-46 [0,1,0,0,1,0|2,0,0]=4 119 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O 4157-1-45 [0,1,0,0,1,0|2,0,0]=4 120 B11R0.109 COC(=O)CCC[C@H](N)C(=O)O 4157-5-0C [0,1,0,0,0,1|2,0,0]=4 121 B11R0.145 COC(=O)C(N)CCOC(C)C 4157-1-09 [0,1,0,0,0,1|1,0,0]=3 122 B11R0.318 [C@H](N)(CSSC(C)(C)C)C(=O)O 8166-1-R7 [0,1,0,0,0,1|2,0,0]=4 123 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC 4158-1-SC [0,2,0,0,0,0|2,0,0]=4 124 B11R0.290 COC(=O)[C@@H](N)COC(C)(C)C 4158-5-0B [0,2,0,0,0,0|2,0,0]=4 125 B9R1.5 NC1CCCCNC1=O 4H48-1-2J [1,0,0,1,0,0|2,0,0]=4 126 B9R1.5 N[C@@H]1CCCCNC1=O 4H56-1-9G [1,0,0,1,0,0|2,0,0]=4 127 B9R1.5 N[C@H]1CCCCNC1=O 4H48-1-SF [1,0,0,1,0,0|2,0,0]=4 128 B9R1.6 CC(=O)C1CCCCN1 4H17-1-9U [1,0,0,1,0,0|2,0,0]=4 129 B9R1.6 NC(=O)C1CCCCN1 4H48-1-01R [1,0,0,1,0,0|2,0,0]=4 130 B9R1.6 O=C(O)C1CCCCC1 2221-1-22 [1,0,0,1,0,0|2,0,0]=4 131 B9R1.6 O=C(O)C1CCCCO1 2H21-1-0Y [1,0,0,1,0,0|2,0,0]=4 132 B9R1.6 O=C(O)C1CCNCC1 4H21-5-66 [1,0,0,1,0,0|2,0,0]=4 133 B9R1.6 O=C(O)C1CCSCC1 6H21-1-Y0 [1,0,0,1,0,0|1,0,1]=4 134 B9R1.6 O=C(O)C1CNCCN1 4H57-1-27 [1,0,0,1,0,0|2,0,0]=4 135 B9R1.6 O=C(O)C1CNCCN1 4H57-5-05 [1,0,0,1,0,0|2,0,0]=4 136 B9R1.6 O=C(O)C1CSCCN1 8H21-5-01 [1,0,0,1,0,0|2,0,0]=4 137 B9R1.6 O=C(O)[C@@H]1CCCCN1 4H58-1-SE [1,0,0,1,0,0|1,0,0]=3 138 B9R1.6 O=C(O)[C@@H]1COCCN1 4H56-1-S55 [1,0,0,1,0,0|2,0,0]=4 139 B9R1.6 O=C(O)[C@@H]1COCCN1 4H58-5-S9 [1,0,0,1,0,0|2,0,0]=4 140 B9R1.6 O=C(O)[C@H]1CNCCN1 4H57-1-R3 [1,0,0,1,0,0|2,0,0]=4 141 B9R1.6 O=C(O)[C@H]1COCCN1 4H21-1-29 [1,0,0,1,0,0|2,0,0]=4 142 B9R1.35 CC1NC(C(=O)O)CS1 8H21-1-72 [1,0,0,1,0,0|2,0,0]=4 143 B9R1.35 CN1CCC(C(=O)O)C1 4H21-5-0C [1,0,0,1,0,0|2,0,0]=4 144 B9R1.35 CN1CC[C@@H](C(=O)O)C1 4H58-5-3S [1,0,0,1,0,0|2,0,0]=4 145 B9R1.35 O=C1CCC(C(=O)O)N1 4H58-1-009 [1,0,0,1,0,0|2,0,0]=4 146 B9R1.93 C=CC1CC1(N)C(=O)O 4357-1-03 [1,0,0,1,0,0|1,0,1]=4 147 B9R1.93 N[C@]1(C(=O)O)C[C@@H]1CO 4257-1-0E [1,0,0,1,0,0|2,0,0]=4 148 B9R1.95 CO[C@H]1C[C@@H](C(=O)O)C1 2221-1-Z0 [1,0,0,1,0,0|1,1,0]=4 149 B9R1.110 NC(C(=O)O)C1COC1 4H57-1-71 [1,0,0,1,0,0|0,1,0]=3 150 B9R1.163 NC1(C(=O)O)CCCC1 4257-1-04 [1,0,0,1,0,0|1,0,0]=3 151 B9R1.163 NC1(C(=O)O)CCOC1 4H57-1-05 [1,0,0,1,0,0|0,1,0]=3 152 B9R1.163 N[C@]1(C(=O)O)CCNC1 4H57-5-08 [1,0,0,1,0,0|1,0,0]=3 153 B9R1.163 O=C(O)C1(F)CCCC1 2221-3-0C [1,0,0,1,0,0|2,0,0]=4 154 B9R1.163 O=C(O)C1(O)CCCC1 2229-1-0X [1,0,0,1,0,0|2,0,0]=4 155 B9R1.1 CN1CCC(C=O)CC1 4H15-1-4A [1,0,0,1,0,0|2,0,0]=4 156 B9R1.53 N[C@H]1C[C@@H](CC(=O)O)C1 4257-1-08 [1,0,0,1,0,0|2,0,0]=4 157 B9R1.66 CC1(C)CCCC(=O)C1 2217-1-32 [1,0,0,1,0,0|2,0,0]=4 158 B9R1.161 CC(C)C1CC1C(=O)O 2221-1-14 [1,0,0,1,0,0|1,0,0]=3 159 B11R1.20 CC1CCC(CC(=O)O)CC1 2721-1-4B [0,0,0,1,0,1|2,0,0]=4 160 B11R1.220 CN1CCC(N)(C(=O)O)CC1 4H57-1-1H [0,1,0,1,0,0|1,0,0]=3 161 B11R1.22 COC(=O)C1CCN(C)CC1 4H23-1-GZ [0,1,0,1,0,0|2,0,0]=4 162 B11R1.885 COC(=O)C1(C)CCN(C)C1 4H56-1-JU [0,1,0,1,0,0|2,0,0]=4 163 B11R1.3 CC[C@H]1CC[C@H](C(=O)O)CC1 2221-1-40 [0,1,0,1,0,0|2,0,0]=4 164 B11R1.3 O=C(O)C1CCC(CO)CC1 2221-1-0P [0,1,0,1,0,0|2,0,0]=4 165 B11R1.3 O=C(O)[C@H]1CC[C@@H](CO)CC1 2221-1-1G [0,1,0,1,0,0|2,0,0]=4 166 B11R1.3 O=C(O)[C@H]1CC[C@H](CO)CC1 2221-1-0G [0,1,0,1,0,0|2,0,0]=4 167 B11R2.1839 O=C(O)C12CCC(CC1)C2 2221-1-21 [0,0,0,2,0,0|2,0,0]=4 168 B7R0.2 CC(C)C[C@H](N)CO 4156-1-S6 [1,0,0,0,1,0|1,0,1]=4 169 B7R0.16 CC(C)C(Br)C(=O)O 2121-9-10 [0,0,0,0,2,0|2,0,0]=4 170 B7R0.16 CC(C)C(N)C(=O)O 4157-1-10 [0,0,0,0,2,0|1,0,0]=3 171 B7R0.16 CC(C)[C@@H](Br)C(=O)O 2121-9-R1 [0,0,0,0,2,0|2,0,0]=4 172 B7R0.16 CC(C)[C@@H](N)C(=O)O 4157-1-Y1 [0,0,0,0,2,0|1,0,0]=3 173 B7R0.16 CC(C)[C@@H](O)C(=O)O 2129-1-18 [0,0,0,0,2,0|2,0,0]=4 174 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 4157-1-33 [0,0,0,0,2,0|2,0,0]=4 175 B7R0.16 [C@@H](N)(C(=O)O)[C@@H](C)O 4157-1-X7 [0,0,0,0,2,0|2,0,0]=4 176 B9R0.55 CC(=O)CCOCC(C)C 2117-1-0G [1,0,0,0,0,1|2,0,0]=4 177 B9R0.55 CC(=O)NCCCC(=O)O 4158-1-15 [1,0,0,0,0,1|2,0,0]=4 178 B9R0.55 CC(C)CCCCC(=O)Cl 2116-5-19 [1,0,0,0,0,1|2,0,0]=4 179 B11R0.6 CC(C)=CCC[C@@H](C)CC(=O)O 2321-1-R0 [0,0,0,0,0,2|2,0,0]=4