0 B11R1.91 CC(=O)/C=C/c1ccccc1 TCS1554 [0,0,0,0,0,0|1,0,1]=2 1 B11R1.91 CC(=O)C=Cc1ccccc1 TN6993 [0,0,0,0,0,0|1,0,1]=2 2 B11R1.91 CC(=O)CCc1ccccc1 TCS1709 [0,0,0,0,0,0|1,0,0]=1 3 B11R1.91 CC(=O)COc1ccccc1 T25944 [0,0,0,0,0,0|2,0,0]=2 4 B11R1.91 CC(=O)NCc1ccccc1 T5924 [0,0,0,0,0,0|1,0,0]=1 5 B11R1.91 CC(=O)OCc1ccccc1 T5615 [0,0,0,0,0,0|0,0,0]=0 6 B11R1.91 CC(C)=NNc1ccccc1 T29585 [0,0,0,0,0,0|3,0,0]=3 7 B11R1.91 NC(=O)NCc1ccccc1 T21213 [0,0,0,0,0,0|2,0,0]=2 8 B11R1.91 NC(=O)N[Hg]c1ccccc1 T28402 [0,0,0,0,0,0|3,0,0]=3 9 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T13669 [0,0,0,0,0,0|2,0,1]=3 10 B11R1.91 O=C(N)\C=C\C1=CC=CC=C1 T20050 [0,0,0,0,0,0|2,0,1]=3 11 B11R1.91 OC(=O)/C=C/c1ccccc1 T2740 [0,0,0,0,0,0|2,0,1]=3 12 B11R1.91 OC(=O)CCc1ccccc1 T3731 [0,0,0,0,0,0|2,0,0]=2 13 B11R1.91 OC(C=Cc1ccccc1)=O T5646 [0,0,0,0,0,0|2,0,1]=3 14 B10R1.17 CCOCc1ccccc1 T36790 [1,0,0,0,0,0|0,0,1]=2 15 B10R1.17 CNCCc1ccccn1 T0246 [1,0,0,0,0,0|3,0,0]=4 16 B10R1.17 CNCCc1ccccn1 T0246L [1,0,0,0,0,0|3,0,0]=4 17 B10R1.17 CNCCc1ccccn1 T4195 [1,0,0,0,0,0|3,0,0]=4 18 B10R1.17 NNCCc1ccccc1 T12441 [1,0,0,0,0,0|3,0,0]=4 19 B10R1.17 NNCCc1ccccc1 T50010 [1,0,0,0,0,0|3,0,0]=4 20 B10R1.17 O=C/C=C/c1ccccc1 T3S1553 [1,0,0,0,0,0|1,0,1]=3 21 B10R1.17 O=CC=Cc1ccccc1 T4S1551 [1,0,0,0,0,0|1,0,1]=3 22 B10R1.17 O=CCCc1ccccc1 T20312 [1,0,0,0,0,0|1,0,0]=2 23 B10R1.17 OCCCc1ccccc1 T3754 [1,0,0,0,0,0|1,0,2]=4 24 B10R1.17 S=C=NCc1ccccc1 T1082 [1,0,0,0,0,0|1,1,1]=4 25 B12R1.21 CC(=O)CCc1ccc(O)cc1 T2S0633 [0,1,0,0,0,0|1,0,0]=2 26 B12R1.21 CC(=O)NCc1ccc(Cl)nc1 T37196 [0,1,0,0,0,0|2,0,0]=3 27 B12R1.21 CC(=O)OCc1ccc(C)cc1 T20468 [0,1,0,0,0,0|0,0,0]=1 28 B12R1.21 CC(=O)OCc1ccc(Cl)cc1 T33897 [0,1,0,0,0,0|0,0,0]=1 29 B12R1.21 CC1=CC=C(C=C1)\C=C\C(=O)O PDK0101 [0,1,0,0,0,0|2,0,1]=4 30 B12R1.21 CN(C)CCc1ccc(O)cc1 T2890 [0,1,0,0,0,0|3,0,0]=4 31 B12R1.21 C[C@@H](O)CCc1ccc(O)cc1 T19924 [0,1,0,0,0,0|1,0,2]=4 32 B12R1.21 C[C@H](O)CCc1ccc(O)cc1 TN4909 [0,1,0,0,0,0|1,0,2]=4 33 B12R1.21 NC(=N)SCc1ccc(Cl)cc1 T24494 [0,1,0,0,0,0|2,1,0]=4 34 B12R1.21 NC(=O)/C=C/c1ccc(O)cc1 TN3042 [0,1,0,0,0,0|2,0,1]=4 35 B12R1.21 O=C(O)C=CC1=CC=C(O)C=C1 T7053 [0,1,0,0,0,0|2,0,1]=4 36 B12R1.21 OC(=O)/C=C/c1ccc(O)cc1 T2863 [0,1,0,0,0,0|2,0,1]=4 37 B12R1.21 OC(=O)/C=C\c1ccc(O)cc1 TN6840 [0,1,0,0,0,0|2,0,1]=4 38 B12R1.21 OC(=O)C=Cc1ccc(Cl)cc1 TN6604 [0,1,0,0,0,0|2,0,1]=4 39 B12R1.21 OC(=O)CCc1ccc(O)cc1 T2862 [0,1,0,0,0,0|2,0,0]=3 40 B12R1.21 OC(=O)COc1ccc(Cl)cc1 T30866 [0,1,0,0,0,0|3,0,0]=4 41 B12R1.21 c1(ccc(cc1)CC[C@@H](O)C)O T34321 [0,1,0,0,0,0|1,0,2]=4 42 B12R1.27 CCC(=O)O[Hg]c1ccccc1 T34024 [0,1,0,0,0,0|1,0,0]=2 43 B12R1.27 COC(=O)/C=C/c1ccccc1 T5552 [0,1,0,0,0,0|1,0,1]=3 44 B12R1.27 COC(=O)C=Cc1ccccc1 TN6703 [0,1,0,0,0,0|1,0,1]=3 45 B12R1.27 COC(=O)CCc1ccccc1 T9513 [0,1,0,0,0,0|1,0,0]=2 46 B12R1.43 C(=O)([C@H](N)Cc1ccccc1)O T0689 [0,1,0,0,0,0|2,0,0]=3 47 B12R1.43 CC(Cc1ccccc1)N(C)N T28024 [0,1,0,0,0,0|3,0,0]=4 48 B12R1.43 N[C@@H](Cc1ccccc1)C(O)=O TN1592 [0,1,0,0,0,0|2,0,0]=3 49 B12R1.43 OC(=O)C(=O)Cc1ccccc1 T5251 [0,1,0,0,0,0|2,0,0]=3 50 B12R1.43 OC(=O)C(=O)Nc1ccccc1 T33837 [0,1,0,0,0,0|3,0,0]=4 51 B12R1.43 OC(Cc1ccccc1)C(O)=O T4455 [0,1,0,0,0,0|2,0,0]=3 52 B12R1.43 O[C@@H](Cc1ccccc1)C(O)=O T5290 [0,1,0,0,0,0|2,0,0]=3 53 B12R1.43 O[C@H](Cc1ccccc1)C(O)=O T5274 [0,1,0,0,0,0|2,0,0]=3 54 B12R1.43 [15NH2][C@@H](CC1=CC=CC=C1)C(O)=O T40376 [0,1,0,0,0,0|2,0,0]=3 55 B12R1.43 [O-]C(=O)C(=O)Cc1ccccc1 T4891 [0,1,0,0,0,0|2,0,0]=3 56 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N T3377 [0,1,0,0,0,0|2,0,0]=3 57 B12R1.107 CC(=O)CC(=O)c1ccccc1 T20345 [0,1,0,0,0,0|1,0,1]=3 58 B12R1.107 CC(C)OC(=O)c1ccccc1 T32225 [0,1,0,0,0,0|1,0,2]=4 59 B12R1.107 CC(CC(O)=O)c1ccccc1 T19125 [0,1,0,0,0,0|2,0,0]=3 60 B12R1.125 CC(N)CCc1ccccc1Cl T24797 [0,1,0,0,0,0|2,0,1]=4 61 B12R1.125 OC(=O)/C=C/c1ccccc1O T7991 [0,1,0,0,0,0|2,0,1]=4 62 B12R1.125 OC(=O)C=Cc1ccccc1Cl TN6659 [0,1,0,0,0,0|2,0,1]=4 63 B12R1.125 OC(=O)CCc1ccccc1O T4892 [0,1,0,0,0,0|2,0,0]=3 64 B12R1.226 CC(O)CCc1cccc(O)c1 TN5707 [0,1,0,0,0,0|1,0,2]=4 65 B12R1.226 Cc1cccc(OCC(O)=O)c1 T21217 [0,1,0,0,0,0|3,0,0]=4 66 B12R1.226 NC(=N)NCc1cccc([123I])c1 T32166 [0,1,0,0,0,0|3,0,0]=4 67 B12R1.226 NC(N)=NCc1cccc(I)c1 T15588L [0,1,0,0,0,0|3,0,0]=4 68 B12R1.226 NC(NCC1=CC=CC(I)=C1)=N T15588 [0,1,0,0,0,0|3,0,0]=4 69 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 T19408 [0,1,0,0,0,0|2,0,1]=4 70 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 T7453 [0,1,0,0,0,0|2,0,1]=4 71 B12R1.226 OC(=O)/C=C/c1cccc(F)c1 T21182 [0,1,0,0,0,0|2,0,1]=4 72 B12R1.226 OC(=O)CCc1cccc(O)c1 T7437 [0,1,0,0,0,0|2,0,0]=3 73 B12R2.24 CC1CCc2ccccc2N1 T20448 [0,0,0,1,0,0|2,0,1]=4 74 B12R2.24 O=C1CCc2ccccc2C1 T0660 [0,0,0,1,0,0|1,0,0]=2 75 B12R2.24 O=C1CCc2ccccc2O1 T2S0300 [0,0,0,1,0,0|2,0,0]=3 76 B12R2.24 O=c1ccc2ccccc2o1 T0775 [0,0,0,1,0,0|2,0,1]=4 77 B10R1.18 C1=NC=CC=C1CC(O)=O T19128 [0,0,0,0,1,0|2,0,0]=3 78 B10R1.18 CC(=O)Oc1ccccc1 T0650 [0,0,0,0,1,0|0,0,0]=1 79 B10R1.18 CC(=S)Nc1ccccc1 T20263 [0,0,0,0,1,0|1,1,0]=3 80 B10R1.18 CC(N)Cc1ccccc1 T25082 [0,0,0,0,1,0|1,0,1]=3 81 B10R1.18 C[C@H](N)Cc1ccccc1 T31405L2 [0,0,0,0,1,0|1,0,1]=3 82 B10R1.18 OC(=O)Cc1cccnc1 T1366 [0,0,0,0,1,0|2,0,0]=3 83 B10R1.66 CC(=O)OCc1ccco1 T8088 [0,0,0,0,1,0|1,0,0]=2 84 B10R1.66 OC(=O)CCc1ccc[nH]1 T21185 [0,0,0,0,1,0|3,0,0]=4 85 B12R1.252 CC(=O)OCCc1ccccc1 TN6877 [0,0,0,0,0,1|0,0,0]=1 86 B12R1.252 OC(=O)CCCc1ccccc1 T5886 [0,0,0,0,0,1|2,0,0]=3 87 B12R1.252 [O-]C(=O)CCCc1ccccc1 T1535 [0,0,0,0,0,1|2,0,0]=3 88 B9R1.8 CCOc1ccccc1 T19753 [2,0,0,0,0,0|0,0,1]=3 89 B9R1.8 CNCc1ccccc1 T8016 [2,0,0,0,0,0|1,0,0]=3 90 B9R1.8 NCCc1ccccc1 T2935 [2,0,0,0,0,0|1,0,1]=4 91 B9R1.8 NCCc1ccccc1 T7433 [2,0,0,0,0,0|1,0,1]=4 92 B9R1.8 O=CCc1ccccc1 TCS1857 [2,0,0,0,0,0|0,0,0]=2 93 B9R1.8 OCCc1ccccc1 T0011 [2,0,0,0,0,0|0,0,2]=4 94 B11R1.1 CCOCc1ccc(O)cc1 TN3029 [1,1,0,0,0,0|0,0,1]=3 95 B11R1.1 COCCc1ccc(O)cc1 T0635 [1,1,0,0,0,0|2,0,0]=4 96 B11R1.16 CCOC(=O)c1ccccc1 TN4020 [1,1,0,0,0,0|0,0,2]=4 97 B11R1.17 Oc1ccccc1/C=C/C=O TN2857 [1,1,0,0,0,0|1,0,1]=4 98 B11R1.17 Oc1ccccc1C=CC=O TN6938 [1,1,0,0,0,0|1,0,1]=4 99 B11R1.24 CNCCc1cccc(O)c1 T34003 [1,1,0,0,0,0|2,0,0]=4 100 B11R1.28 OCCCCc1ccccc1 T20370 [1,1,0,0,0,0|1,0,1]=4 101 B11R1.28 OCCOCc1ccccc1 T14013 [1,1,0,0,0,0|0,0,1]=3 102 B11R1.40 C/C(C=O)=C/c1ccccc1 T29898 [1,1,0,0,0,0|1,0,1]=4 103 B11R1.20 CC(=O)Nc1ccc(C)cc1 T33859 [0,1,0,0,1,0|1,0,0]=3 104 B11R1.20 CC(=O)Nc1ccc(O)cc1 T0065 [0,1,0,0,1,0|1,0,0]=3 105 B11R1.20 CC(=O)Oc1ccc(O)cc1 T8704 [0,1,0,0,1,0|0,0,0]=2 106 B11R1.20 NC(=O)Nc1ccc(Cl)cc1 T20454 [0,1,0,0,1,0|2,0,0]=4 107 B11R1.20 OC(=O)Cc1ccc(O)cc1 T3743 [0,1,0,0,1,0|1,0,0]=3 108 B11R1.36 CC(=O)C(=O)c1ccccc1 T7450 [0,1,0,0,1,0|0,0,1]=3 109 B11R1.36 C[C@H](O)[C@H](O)c1ccccc1 TN4002 [0,1,0,0,1,0|0,0,2]=4 110 B11R1.36 NC(C(O)=O)c1ccccc1 T13485 [0,1,0,0,1,0|1,0,0]=3 111 B11R1.36 OC(=O)C(=C)c1ccccc1 T0629 [0,1,0,0,1,0|1,0,1]=4 112 B11R1.36 OC(=O)C(=O)c1ccccc1 T8025 [0,1,0,0,1,0|1,0,1]=4 113 B11R1.36 OC(=O)C(S)c1ccccc1 T26271 [0,1,0,0,1,0|1,0,0]=3 114 B11R1.36 OC(C(O)=O)c1ccccc1 T33320 [0,1,0,0,1,0|1,0,0]=3 115 B11R1.36 OC(C(O)=O)c1ccccc1 T4848 [0,1,0,0,1,0|1,0,0]=3 116 B11R1.36 OC(C([O-])=O)c1ccccc1 T30005 [0,1,0,0,1,0|1,0,0]=3 117 B11R1.36 O[C@@H](C(O)=O)c1ccccc1 T2S0122 [0,1,0,0,1,0|1,0,0]=3 118 B11R1.86 OC(=O)Cc1ccccc1O T5308 [0,1,0,0,1,0|1,0,0]=3 119 B11R1.157 CC(=O)Nc1cccc(C)c1 T21117 [0,1,0,0,1,0|1,0,0]=3 120 B11R1.157 CC(=O)Nc1cccc(O)c1 T0914 [0,1,0,0,1,0|1,0,0]=3 121 B11R1.157 CC(=O)Oc1cccc(O)c1 T0339 [0,1,0,0,1,0|0,0,0]=2 122 B11R1.157 CC(N)Cc1cccc(O)c1 T50039 [0,1,0,0,1,0|1,0,1]=4 123 B11R1.157 Cc1cccc(CC(O)=O)c1 T19409 [0,1,0,0,1,0|1,0,0]=3 124 B11R1.157 NC(=O)Nc1cccc(O)c1 T21201 [0,1,0,0,1,0|2,0,0]=4 125 B11R1.157 OC(=O)Cc1cccc(O)c1 T4829 [0,1,0,0,1,0|1,0,0]=3 126 B11R1.157 OC1=CC=CC(CC(N)C)=C1 T31922 [0,1,0,0,1,0|1,0,1]=4 127 B11R1.509 CC(C)(N)Cc1ccccc1 T21436 [0,1,0,0,1,0|1,0,1]=4 128 B11R1.509 FS(=O)(=O)Cc1ccccc1 T0789 [0,1,0,0,1,0|2,0,0]=4 129 B13R1.45 OC(C1=CC=CC=C1)COC(N)=O T26233 [0,1,0,0,0,1|1,0,0]=3 130 B13R1.351 CC(O)C(=O)OCc1ccccc1 T20440 [0,1,0,0,0,1|0,0,2]=4 131 B13R1.513 CC(=O)NCCc1ccc(O)cc1 T37341 [0,1,0,0,0,1|1,0,0]=3 132 B13R1.718 CCC(=O)OCCc1ccccc1 T33975 [0,1,0,0,0,1|0,0,0]=2 133 B13R1.3 COc1ccc(/C=C/C(C)=O)cc1 T34091 [0,2,0,0,0,0|1,0,1]=4 134 B13R1.3 COc1ccc(CCC(C)=O)cc1 Fr12339 [0,2,0,0,0,0|1,0,0]=3 135 B13R1.14 COC(=O)/C=C/c1ccc(O)cc1 T3733 [0,2,0,0,0,0|1,0,1]=4 136 B13R1.14 COC(C=Cc1ccc(O)cc1)=O T2819 [0,2,0,0,0,0|1,0,1]=4 137 B13R1.133 C(=O)([C@@H](N)Cc1ccc(O)cc1)O T0493 [0,2,0,0,0,0|2,0,0]=4 138 B13R1.133 NC(Cc1ccc(Cl)cc1)C(O)=O T1447 [0,2,0,0,0,0|2,0,0]=4 139 B13R1.133 N[C@@H](Cc1ccc(F)cc1)C(O)=O T19725 [0,2,0,0,0,0|2,0,0]=4 140 B13R1.133 N[C@@H](Cc1ccc(F)cc1)C(O)=O T41274 [0,2,0,0,0,0|2,0,0]=4 141 B13R1.133 N[C@@H](Cc1ccc(O)cc1)C(O)=O TN1596 [0,2,0,0,0,0|2,0,0]=4 142 B13R1.133 N[C@H](Cc1ccc(O)cc1)C(O)=O TN1545 [0,2,0,0,0,0|2,0,0]=4 143 B13R1.133 OC(=O)C(=O)Cc1ccc(O)cc1 T4858 [0,2,0,0,0,0|2,0,0]=4 144 B13R1.133 OC(Cc1ccc(O)cc1)C(O)=O TQ0284 [0,2,0,0,0,0|2,0,0]=4 145 B13R1.133 O[C@@H](Cc1ccc(O)cc1)C(O)=O T39887 [0,2,0,0,0,0|2,0,0]=4 146 B13R1.164 OC(=O)CCc1ccc(O)cc1O T3737 [0,2,0,0,0,0|2,0,0]=4 147 B13R1.511 CC(=O)/C=C/c1ccc(O)c(O)c1 T5728 [0,2,0,0,0,0|1,0,1]=4 148 B13R1.511 CC(=O)CCc1ccc(O)c(O)c1 TN3002 [0,2,0,0,0,0|1,0,0]=3 149 B13R1.511 OC(=O)CCc1ccc(O)c(O)c1 T0539 [0,2,0,0,0,0|2,0,0]=4 150 B13R1.42 CCOC(C=Cc1ccccc1)=O TN1624 [0,2,0,0,0,0|1,0,1]=4 151 B13R1.42 ClCCC(=O)NCc1ccccc1 T1249 [0,2,0,0,0,0|1,0,0]=3 152 B13R1.148 NC(Cc1cccc(O)c1)C(O)=O T13654 [0,2,0,0,0,0|2,0,0]=4 153 B13R1.148 N[C@@H](Cc1cccc(F)c1)C(O)=O T21181 [0,2,0,0,0,0|2,0,0]=4 154 B13R1.148 N[C@@H](Cc1cccc(O)c1)C(O)=O T19922 [0,2,0,0,0,0|2,0,0]=4 155 B13R1.152 N[C@H]([C@@H](O)C(O)=O)c1ccccc1 T5683 [0,2,0,0,0,0|2,0,0]=4 156 B13R1.202 NC(Cc1ccccc1O)C(O)=O T1695 [0,2,0,0,0,0|2,0,0]=4 157 B13R1.418 O/N=C(/Cc1ccccc1)C(O)=O T24140 [0,2,0,0,0,0|2,0,0]=4 158 B13R1.713 NCC(CC(O)=O)c1ccccc1 T2990 [0,2,0,0,0,0|2,0,0]=4 159 B13R1.713 [C@H](CN)(CC(O)=O)c1ccccc1 T8639 [0,2,0,0,0,0|2,0,0]=4 160 B13R1.643 CC(=N)NCc1cccc(CN)c1 T3491 [0,2,0,0,0,0|2,0,0]=4 161 B13R1.643 COc1cccc(CCC(O)=O)c1 T5272 [0,2,0,0,0,0|2,0,0]=4 162 B11R2.1 Cc1c[nH]c2ccccc12 T5281 [1,0,0,1,0,0|2,0,0]=4 163 B11R2.1 O=C1CCc2ccccc12 T0564 [1,0,0,1,0,0|1,0,0]=3 164 B11R2.20 C1SSCc2ccccc12 T12696 [1,0,0,1,0,0|1,1,0]=4 165 B11R2.10 O=C1Cc2ccccc2N1 Fr16741 [0,0,0,1,1,0|1,0,0]=3 166 B11R2.10 O=c1[nH]c2ccccc2[nH]1 T0662 [0,0,0,1,1,0|2,0,0]=4 167 B11R2.10 O=c1[nH]c2ccccc2o1 T5572 [0,0,0,1,1,0|1,0,0]=3 168 B13R2.72 CC(=O)c1c[nH]c2ccccc12 T20585 [0,0,0,1,0,1|1,0,1]=4 169 B13R2.369 CN1Cc2ccccc2NC1=O T50006 [0,1,0,1,0,0|2,0,0]=4 170 B9R1.6 CC(=O)c1ccccc1 T7446 [0,0,0,0,2,0|0,0,0]=2 171 B9R1.6 CC(=O)c1cnccn1 T5596 [0,0,0,0,2,0|2,0,0]=4 172 B9R1.6 C[C@H](O)c1ccccc1 T4784 [0,0,0,0,2,0|0,0,2]=4 173 B9R1.6 NC(=N)c1ccccc1 T8362 [0,0,0,0,2,0|2,0,0]=4 174 B9R1.6 NC(=O)c1ccccc1 T6780 [0,0,0,0,2,0|1,0,0]=3 175 B9R1.6 NC(=O)c1ccccn1 T6942 [0,0,0,0,2,0|2,0,0]=4 176 B9R1.6 NC(=O)c1cccnc1 T0934 [0,0,0,0,2,0|2,0,0]=4 177 B9R1.6 NC(=O)c1ccncc1 T0552 [0,0,0,0,2,0|2,0,0]=4 178 B9R1.6 O=C(C1=NC=CC=C1)O T0879L [0,0,0,0,2,0|2,0,0]=4 179 B9R1.6 OC(=O)c1ccccc1 T0833 [0,0,0,0,2,0|1,0,0]=3 180 B9R1.6 OC(=O)c1ccccn1 T4850 [0,0,0,0,2,0|2,0,0]=4 181 B9R1.6 OC(=O)c1cccnc1 T0879 [0,0,0,0,2,0|2,0,0]=4 182 B9R1.6 OC(=O)c1ccncc1 Fr13756 [0,0,0,0,2,0|2,0,0]=4 183 B9R1.6 OP(=O)c1ccccc1 T20416 [0,0,0,0,2,0|2,0,0]=4 184 B9R1.6 [O-]C(=O)c1ccccc1 T8124 [0,0,0,0,2,0|1,0,0]=3 185 B9R1.6 [O-]C(=O)c1ccccn1 T4575 [0,0,0,0,2,0|2,0,0]=4 186 B13R1.337 CC(=O)OC/C=C/c1ccccc1 T5653 [0,0,0,0,0,2|0,0,0]=2 187 B13R1.337 CC(=O)OC/C=C/c1ccccc1 TN3659 [0,0,0,0,0,2|0,0,0]=2 188 B13R1.337 CC(C)CCOCc1ccccc1 T20292 [0,0,0,0,0,2|1,0,1]=4 189 B13R1.337 OC(=O)CCCCc1ccccc1 T7458 [0,0,0,0,0,2|2,0,0]=4