0 B13R2.435 C(C)(=O)C1CC2=CC=CC=C2C1 ACS015403 [0,0,0,0,0,0|2,0,2]=4 1 B13R2.435 FC(C1=CC=2C(=NC=CC2)N1)F ACF022811 [0,0,0,0,0,0|3,0,1]=4 2 B13R2.435 N1=C2C(=NC=C1)SC(=C2)C(=O)O ACS017737 [0,0,0,0,0,0|3,0,0]=3 3 B13R2.435 N1C(CC2=CC=CC=C12)C(=O)O ACS010434 [0,0,0,0,0,0|0,0,2]=2 4 B13R2.435 N=1C(=CN2C1C=NC=C2)C(=O)O ACS019230 [0,0,0,0,0,0|2,0,1]=3 5 B13R2.435 N=1C(=CN2C1N=CC=C2)C(=O)O ACS020845 [0,0,0,0,0,0|2,0,1]=3 6 B13R2.435 O1C(=NC2=C1C=CC=C2)C(=O)O ACS019479 [0,0,0,0,0,0|1,0,1]=2 7 B13R2.435 S1C(=CC2=NC=CC=C21)C(=O)O ACS018423 [0,0,0,0,0,0|2,0,0]=2 8 B13R2.435 S1C(=CC=2C1=CN=CC2)C(=O)O ACS017727 [0,0,0,0,0,0|2,0,0]=2 9 B13R2.435 S1C(=CC=2C1=NC=CC2)C(=O)O ACS017496 [0,0,0,0,0,0|2,0,0]=2 10 B13R2.435 S1C(=CC=2C=NC=CC21)C(=O)O ACS017501 [0,0,0,0,0,0|2,0,0]=2 11 B12R2.32 S1C(=CC=2C1=CN=CC2)C=O ACS018385 [1,0,0,0,0,0|2,0,0]=3 12 B12R2.32 S1C(=NC2=C1C=CC=C2)C=O ACS023746 [1,0,0,0,0,0|1,0,1]=3 13 B14R2.450 CC1=C(OC2=C1C=CC=C2)C(=O)O ACS015492 [0,1,0,0,0,0|1,0,0]=2 14 B14R2.450 FC1=C(NC2=NC=CC=C21)C(=O)O ACF021931 [0,1,0,0,0,0|1,0,0]=2 15 B14R2.972 O1C(=NC2=C1C=CC=C2)C(=O)OC ACS019483 [0,1,0,0,0,0|1,0,1]=3 16 B14R2.4529 BrC1=CC2=C(C=C(O2)B(O)O)C=C1 ACS020303 [0,1,0,0,0,0|2,0,1]=4 17 B14R2.4529 BrC1=CC2=C(C=C(O2)C(=O)O)C=C1 ACS017483 [0,1,0,0,0,0|1,0,0]=2 18 B14R2.4529 BrC1=CC2=C(NC(=N2)C(=O)O)C=C1 ACS015431 [0,1,0,0,0,0|1,0,0]=2 19 B14R2.4529 BrC1=CC=C2C=C(NC2=C1)C(=O)O ACS010203 [0,1,0,0,0,0|0,0,0]=1 20 B14R2.4529 BrC=1C=C2C(=NC1)SC(=C2)C(=O)O ACS017723 [0,1,0,0,0,0|2,0,0]=3 21 B14R2.4529 BrC=1C=C2C=C(NC2=CC1)C(=O)O ACS016936 [0,1,0,0,0,0|0,0,0]=1 22 B14R2.4529 BrC=1C=CC2=C(C=C(O2)C(=O)O)C1 ACS017482 [0,1,0,0,0,0|1,0,0]=2 23 B14R2.4529 BrC=1C=CC2=C(C=C(S2)C(=O)O)C1 ACS015432 [0,1,0,0,0,0|1,0,0]=2 24 B14R2.4529 BrC=1C=CC2=C(SC(=C2)C(=O)O)C1 ACS017278 [0,1,0,0,0,0|1,0,0]=2 25 B14R2.4529 CC1=CC2=C(C=C(O2)C(=O)O)C=C1 ACS017710 [0,1,0,0,0,0|1,0,0]=2 26 B14R2.4529 CC1=CC2=C(C=C(S2)C(=O)O)C=C1 ACS015493 [0,1,0,0,0,0|1,0,0]=2 27 B14R2.4529 CC1=CC=C2C(=N1)SC(=C2)C(=O)O ACS017721 [0,1,0,0,0,0|2,0,0]=3 28 B14R2.4529 CC=1C=C2C=C(NC2=CC1)C(=O)O ACS016930 [0,1,0,0,0,0|0,0,0]=1 29 B14R2.4529 CC=1C=CC2=C(C=C(O2)C(=O)O)C1 ACS017708 [0,1,0,0,0,0|1,0,0]=2 30 B14R2.4529 ClC1=CC2=C(C=C(O2)C(=O)O)C=C1 ACS017709 [0,1,0,0,0,0|1,0,0]=2 31 B14R2.4529 ClC1=CC2=C(SC(=C2)C(=O)O)C=C1 ACS017454 [0,1,0,0,0,0|1,0,0]=2 32 B14R2.4529 ClC1=CC=C2C=C(NC2=C1)C(=O)O ACS010205 [0,1,0,0,0,0|0,0,0]=1 33 B14R2.4529 ClC=1C=CC2=C(C=C(O2)C(=O)O)C1 ACS017493 [0,1,0,0,0,0|1,0,0]=2 34 B14R2.4529 ClC=1C=CC2=C(SC(=C2)C(=O)O)C1 ACS020443 [0,1,0,0,0,0|1,0,0]=2 35 B14R2.4529 ClC=1C=CC=2N(C1)N=C(C2)C(=O)O ACS011697 [0,1,0,0,0,0|1,0,1]=3 36 B14R2.4529 FC1=CC2=C(C=C(O2)C(=O)O)C=C1 ACF017711 [0,1,0,0,0,0|1,0,0]=2 37 B14R2.4529 FC1=CC=2N(C=C1)C=C(N2)C(=O)O ACF023187 [0,1,0,0,0,0|1,0,1]=3 38 B14R2.4529 FC1=CC=C2C=C(NC2=C1)C(=O)O ACF010209 [0,1,0,0,0,0|0,0,0]=1 39 B14R2.4529 FC=1C=C2C(=NC1)NC(=C2)C(=O)O ACF021067 [0,1,0,0,0,0|1,0,0]=2 40 B14R2.4529 FC=1C=C2C=C(NC2=CC1)C(=O)O ACF010208 [0,1,0,0,0,0|0,0,0]=1 41 B14R2.4529 FC=1C=CC2=C(C=C(O2)C(=O)O)C1 ACF017494 [0,1,0,0,0,0|1,0,0]=2 42 B14R2.4529 FC=1C=CC2=C(C=C(S2)C(=O)O)C1 ACF015471 [0,1,0,0,0,0|1,0,0]=2 43 B14R2.4529 FC=1C=CC2=C(NC(=N2)C(=O)O)C1 ACF022063 [0,1,0,0,0,0|1,0,0]=2 44 B14R2.4529 FC=1C=CC=2N(C1)C=C(N2)C(=O)O ACF023188 [0,1,0,0,0,0|1,0,1]=3 45 B14R2.7969 BrC1=C2C(=CN=C1)SC(=C2)C(=O)O ACS017498 [0,1,0,0,0,0|2,0,0]=3 46 B14R2.7969 BrC1=CC=CC2=C1C=C(O2)C(=O)O ACS017713 [0,1,0,0,0,0|1,0,0]=2 47 B14R2.7969 BrC1=CC=CC2=C1SC(=C2)C(=O)O ACS017456 [0,1,0,0,0,0|1,0,0]=2 48 B14R2.7969 BrC1=CC=CC=2C=C(OC21)C(=O)O ACS017689 [0,1,0,0,0,0|1,0,0]=2 49 B14R2.7969 BrC1=CC=CC=2SC(=CC21)C(=O)O ACS017457 [0,1,0,0,0,0|1,0,0]=2 50 B14R2.7969 CC1=CC=CC2=C1SC(=C2)C(=O)O ACS017455 [0,1,0,0,0,0|1,0,0]=2 51 B14R2.7969 CC1=CC=CC=2C=C(OC21)C(=O)O ACS017707 [0,1,0,0,0,0|1,0,0]=2 52 B14R2.7969 CC1=CC=CC=2SC(=CC21)C(=O)O ACS017313 [0,1,0,0,0,0|1,0,0]=2 53 B14R2.7969 ClC1=C2C(=CN=C1)SC(=C2)C(=O)O ACS017499 [0,1,0,0,0,0|2,0,0]=3 54 B14R2.7969 ClC1=CC=CC2=C1C=C(O2)C(=O)O ACS017712 [0,1,0,0,0,0|1,0,0]=2 55 B14R2.7969 ClC1=CC=CC2=C1C=C(S2)C(=O)O ACS015442 [0,1,0,0,0,0|1,0,0]=2 56 B14R2.7969 ClC1=CC=CC2=C1SC(=C2)C(=O)O ACS020096 [0,1,0,0,0,0|1,0,0]=2 57 B14R2.7969 ClC1=NC=CC2=C1C=C(S2)C(=O)O ACS017734 [0,1,0,0,0,0|2,0,0]=3 58 B14R2.7969 ClC=1C2=C(N=CN1)SC(=C2)C(=O)O ACS017739 [0,1,0,0,0,0|3,0,0]=4 59 B14R2.7969 ClC=1N=CC=C2C1SC(=C2)C(=O)O ACS017729 [0,1,0,0,0,0|2,0,0]=3 60 B14R2.7969 FC1=C2C=C(NC2=CC=C1)C(=O)O ACF022072 [0,1,0,0,0,0|0,0,0]=1 61 B14R2.7969 FC1=CC=CC2=C1C=C(O2)B(O)O ACF020467 [0,1,0,0,0,0|2,0,1]=4 62 B14R2.7969 FC1=CC=CC2=C1C=C(O2)C(=O)O ACF017714 [0,1,0,0,0,0|1,0,0]=2 63 B14R2.7969 FC1=CC=CC2=C1SC(=C2)C(=O)O ACF017458 [0,1,0,0,0,0|1,0,0]=2 64 B14R2.7969 FC1=CC=CC=2C=C(OC21)C(=O)O ACF017687 [0,1,0,0,0,0|1,0,0]=2 65 B14R2.7969 FC1=CC=CC=2SC(=CC21)C(=O)O ACF017459 [0,1,0,0,0,0|1,0,0]=2 66 B14R2.7969 FC=1C2=C(N=CN1)NC(=C2)C(=O)O ACF021087 [0,1,0,0,0,0|2,0,0]=3 67 B12R1.43 C1(=CC=CC=C1)C=C(C)[N+](=O)[O-] ACS017192 [0,0,1,0,0,0|2,0,1]=4 68 B12R1.43 C1(=CC=CC=C1)NC(C(=O)O)C ACS011814 [0,0,1,0,0,0|0,0,2]=3 69 B12R1.43 c1cnccc1C[C@@H](C(=O)O)N ACS011731 [0,0,1,0,0,0|1,0,2]=4 70 B12R1.125 BrC1=C(C=CC=C1)CCC(=O)O ACS017007 [0,0,1,0,0,0|1,0,2]=4 71 B12R2.252 S1C(=CC2=C1SC=C2)C(=O)O ACS018787 [0,0,0,0,1,0|2,0,0]=3 72 B12R2.252 S1C=2C(C=C1C(=O)O)=CSC2 ACS018788 [0,0,0,0,1,0|2,0,0]=3 73 B14R2.768 N1C(=NC2=C1C=CC=C2)CC(=O)O ACS024015 [0,0,0,0,0,1|1,0,0]=2 74 B14R2.768 O1C(=NC2=C1C=CC=C2)CC(=O)O ACS023909 [0,0,0,0,0,1|1,0,1]=3 75 B14R2.781 C(C)(=O)C1=CC2=CC=CC=C2C=C1 ACS015405 [0,0,0,0,0,1|2,0,0]=3 76 B14R2.781 C(C)(=O)C=1C=C2C=CC=NC2=CC1 ACS023886 [0,0,0,0,0,1|3,0,0]=4 77 B14R2.781 C1=C(C=CC2=CC=CC=C12)B(O)O ACS010925 [0,0,0,0,0,1|2,0,1]=4 78 B14R2.781 N1=C(C=CC2=CC=NC=C12)C(=O)O ACS019612 [0,0,0,0,0,1|1,0,1]=3 79 B14R2.781 N1=CC=CC2=CC(=CC=C12)C(=O)O ACS023726 [0,0,0,0,0,1|2,0,0]=3 80 B14R2.781 c1ccc2c(c1)C[C@H](NC2)C(=O)O ACS023783 [0,0,0,0,0,1|0,0,2]=3 81 B11R1.91 C(=C/C1=CC=CC=C1)\B(O)O ACS019300 [1,0,1,0,0,0|1,0,1]=4 82 B11R1.91 C(C=CC1=CC=CC=C1)(=O)O ACS013027 [1,0,1,0,0,0|0,0,0]=2 83 B11R1.91 C1(=CC=CC=C1)C=CB(O)O ACS020908 [1,0,1,0,0,0|1,0,1]=4 84 B11R1.91 C1(=CC=CC=C1)NCC(=O)O ACS024393 [1,0,1,0,0,0|0,0,1]=3 85 B11R1.91 N1=CC(=CC=C1)\C=C\C(=O)O ACS011792 [1,0,1,0,0,0|1,0,0]=3 86 B11R1.91 c1cc(cnc1)\C=C\C(=O)O ACS010540 [1,0,1,0,0,0|1,0,0]=3 87 B11R2.10 C1C(CC2=CC=CC=C12)=O ACS015485 [2,0,0,0,0,0|1,0,1]=4 88 B11R2.10 CC=1CC2=CC=CC=C2C1 ACS010787 [2,0,0,0,0,0|1,0,1]=4 89 B11R2.10 CC=1NC2=CC=CC=C2C1 ACS011044 [2,0,0,0,0,0|0,0,1]=3 90 B11R2.10 ClC=1NC2=C(N1)C=CC=C2 ACS011055 [2,0,0,0,0,0|2,0,0]=4 91 B11R2.10 N1C(NC2=NC=CC=C21)=O ACS024033 [2,0,0,0,0,0|2,0,0]=4 92 B11R2.10 NC=1NC2=C(N1)C=CC=C2 ACS011188 [2,0,0,0,0,0|2,0,0]=4 93 B11R2.10 O1C(CC2=C1C=CC=C2)=O ACS012026 [2,0,0,0,0,0|1,0,1]=4 94 B11R2.10 SC=1NC2=C(N1)C=CC=C2 ACS011577 [2,0,0,0,0,0|1,1,0]=4 95 B13R1.133 ClC1=CC=C(C[C@@H](N)C(=O)O)C=C1 ACS011484 [0,1,1,0,0,0|0,0,2]=4 96 B13R1.133 NC(C(=O)O)CC1=CC=C(C=C1)Br ACS013006 [0,1,1,0,0,0|0,0,2]=4 97 B13R1.133 N[C@@H](CC1=CC=C(C=C1)O)C(=O)O ACS011627 [0,1,1,0,0,0|0,0,2]=4 98 B13R1.148 N[C@H](C(=O)O)CC1=CC(=CC=C1)Br ACS011879 [0,1,1,0,0,0|0,0,2]=4 99 B13R1.164 BrC1=CC(=C(C=CC(=O)O)C=C1)Cl ACS016913 [0,1,1,0,0,0|1,0,0]=3 100 B13R1.164 BrC1=CC(=C(C=CC(=O)O)C=C1)F ACF013022 [0,1,1,0,0,0|1,0,0]=3 101 B13R1.164 ClC1=C(C=CC(=O)O)C=CC(=C1)C ACS013025 [0,1,1,0,0,0|1,0,0]=3 102 B13R1.164 ClC1=C(C=CC(=O)O)C=CC(=C1)Cl ACS013028 [0,1,1,0,0,0|1,0,0]=3 103 B13R1.164 ClC1=C(C=CC(=O)O)C=CC(=C1)O ACS013024 [0,1,1,0,0,0|1,0,0]=3 104 B13R1.164 FC1=C(C=CC(=O)O)C=CC(=C1)F ACF013029 [0,1,1,0,0,0|1,0,0]=3 105 B13R1.893 FC1=C(C=CC(=O)O)C=C(C=C1)F ACF013030 [0,1,1,0,0,0|1,0,0]=3 106 B13R2.43 BrC1=CC2=C(SC(=C2)C=O)C=C1 ACS017377 [1,1,0,0,0,0|1,0,0]=3 107 B15R2.627 O=C1C(=CNC2=CC=CC=C12)C(=O)O ACS012195 [0,1,0,0,0,1|0,0,0]=2 108 B15R2.4441 C1=C(C=CC2=CC=CC=C12)S(=O)(=O)O ACS013362 [0,1,0,0,0,1|2,0,0]=4 109 B15R2.7174 ClC=1C=CC2=C(C=C(CO2)C(=O)O)C1 ACS023722 [0,1,0,0,0,1|1,0,0]=3 110 B15R2.7174 OC1=CC=C2C=CC(=CC2=C1)C(=O)O ACS017382 [0,1,0,0,0,1|1,0,0]=3 111 B15R2.7180 ClC=1C=C2C=CC(=CC2=CC1)C(=O)O ACS019334 [0,1,0,0,0,1|1,0,0]=3 112 B15R2.1592 NC1=C(SC2=NC=CC=C21)C(=O)OC ACS018381 [0,2,0,0,0,0|2,0,0]=4 113 B15R2.4190 COC1=C(OC2=C1C=CC=C2)C(=O)O ACS015489 [0,2,0,0,0,0|1,0,0]=3 114 B15R2.7203 FC1=CC=C2C=C(N(C2=C1)C)C(=O)O ACF022156 [0,2,0,0,0,0|0,0,0]=2 115 B15R2.14758 BrC1=C(N=C2N1C=CC(=C2)C)C(=O)O ACS020523 [0,2,0,0,0,0|1,0,1]=4 116 B15R2.14758 ClC1=C(SC2=C1C=CC(=C2)C)C(=O)O ACS015443 [0,2,0,0,0,0|1,0,0]=3 117 B15R2.1356 S1C(=NC2=C1C=CC=C2)C(=O)OCC ACS012077 [0,2,0,0,0,0|1,0,1]=4 118 B15R2.1590 BrC=1C=C2C(=NC1)SC(=C2)C(=O)OC ACS017725 [0,2,0,0,0,0|2,0,0]=4 119 B15R2.1590 BrC=1C=C2C=C(NC2=CC1)C(=O)OC ACS016937 [0,2,0,0,0,0|0,0,0]=2 120 B15R2.1590 BrC=1C=CC2=C(SC(=C2)C(=O)OC)C1 ACS017279 [0,2,0,0,0,0|1,0,0]=3 121 B15R2.1590 FC1=CC=C2C=C(NC2=C1)C(=O)OC ACF022145 [0,2,0,0,0,0|0,0,0]=2 122 B15R2.1590 FC=1C=C2C(=NC1)NC(=C2)C(=O)OC ACF021068 [0,2,0,0,0,0|1,0,0]=3 123 B15R2.1590 OC1=CC2=C(C=C(O2)C(=O)OC)C=C1 ACS019535 [0,2,0,0,0,0|1,0,0]=3 124 B15R2.1590 OC=1C=CC2=C(C=C(O2)C(=O)OC)C1 ACS019533 [0,2,0,0,0,0|1,0,0]=3 125 B15R2.1598 BrC1=C2C(=CN=C1)SC(=C2)C(=O)OC ACS017379 [0,2,0,0,0,0|2,0,0]=4 126 B15R2.1598 BrC1=C2C(=NC=C1)SC(=C2)C(=O)OC ACS017724 [0,2,0,0,0,0|2,0,0]=4 127 B15R2.1598 ClC1=CC=CC2=C1SC(=C2)C(=O)OC ACS020462 [0,2,0,0,0,0|1,0,0]=3 128 B15R2.1598 ClC1=NC=CC2=C1C=C(S2)C(=O)OC ACS017735 [0,2,0,0,0,0|2,0,0]=4 129 B15R2.1598 ClC=1N=CC=C2C1SC(=C2)C(=O)OC ACS017730 [0,2,0,0,0,0|2,0,0]=4 130 B15R2.1598 FC1=C2C=C(NC2=CC=C1)C(=O)OC ACF022073 [0,2,0,0,0,0|0,0,0]=2 131 B15R2.1598 NC1=CC=CC2=C1SC(=C2)C(=O)OC ACS019448 [0,2,0,0,0,0|1,0,0]=3 132 B15R2.1102 FC1=C(C=C2C=C(NC2=C1)C(=O)O)C ACF022098 [0,2,0,0,0,0|0,0,0]=2 133 B15R2.1102 FC=1C=C2C=C(NC2=CC1F)C(=O)O ACF016923 [0,2,0,0,0,0|0,0,0]=2 134 B15R2.4834 COC1=CC2=C(C=C(O2)C(=O)O)C=C1 ACS020498 [0,2,0,0,0,0|1,0,0]=3 135 B15R2.4834 COC=1C=CC2=C(C=C(O2)C(=O)O)C1 ACS020929 [0,2,0,0,0,0|1,0,0]=3 136 B15R2.7254 ClC=1C(=C2C=C(NC2=CC1)C(=O)O)F ACF016920 [0,2,0,0,0,0|0,0,0]=2 137 B15R2.15633 BrC=1C=C(C2=C(SC(=C2)C(=O)O)C1)F ACF017460 [0,2,0,0,0,0|1,0,0]=3 138 B15R2.15633 CC1=CC(=CC2=C1C=C(O2)C(=O)O)C ACS020790 [0,2,0,0,0,0|1,0,0]=3 139 B15R2.15633 FC1=C2C=C(NC2=CC(=C1)F)C(=O)O ACF016922 [0,2,0,0,0,0|0,0,0]=2 140 B15R2.20824 COC1=CC=CC2=C1SC(=C2)C(=O)O ACS020039 [0,2,0,0,0,0|1,0,0]=3 141 B15R2.20824 COC1=CC=CC=2C=C(OC21)C(=O)O ACS017688 [0,2,0,0,0,0|1,0,0]=3 142 B13R2.5179 CC=1C=C2C=CC=C(C2=CC1)N ACS020770 [0,0,1,1,0,0|2,0,0]=4 143 B13R2.5179 FC=1C=C2C=CC=C(C2=CC1)N ACF020819 [0,0,1,1,0,0|2,0,0]=4 144 B13R2.5179 NC1=C2C=CC(=NC2=CC=C1)C ACS015418 [0,0,1,1,0,0|2,0,0]=4 145 B13R2.72 N1C=C(C2=CC=CC=C12)C(=O)O ACS016918 [0,0,1,1,0,0|2,0,0]=4 146 B13R2.430 N1C=CC2=CC=C(C=C12)C(=O)O ACS016571 [0,0,1,1,0,0|2,0,0]=4 147 B13R2.430 O1C=CC2=C1C=C(C=C2)C(=O)O ACS017488 [0,0,1,1,0,0|2,0,0]=4 148 B13R2.430 O1C=CC2=C1C=CC(=C2)C(=O)O ACS017487 [0,0,1,1,0,0|2,0,0]=4 149 B13R2.430 S1C2=C(C=C1)C=C(C=C2)C(=O)O ACS017464 [0,0,1,1,0,0|2,0,0]=4 150 B13R2.430 S1C2=C(C=C1)C=CC(=C2)C(=O)O ACS017465 [0,0,1,1,0,0|2,0,0]=4 151 B13R2.5569 O1C=CC2=C1C(=CC=C2)C(=O)O ACS017664 [0,0,1,1,0,0|2,0,0]=4 152 B13R2.5569 S1C2=C(C=C1)C(=CC=C2)C(=O)O ACS019985 [0,0,1,1,0,0|2,0,0]=4 153 B11R1.36 OC(C(=O)O)C1=CC=CC=C1 ACS012974 [0,0,1,0,1,0|1,0,1]=4 154 B11R1.86 BrC1=C(C=CC=C1)CC(=O)O ACS012928 [0,0,1,0,1,0|1,0,1]=4 155 B11R1.86 CC1=C(C=CC=C1)CC(=O)O ACS012985 [0,0,1,0,1,0|0,0,2]=4 156 B11R1.86 FC1=C(NC(C)=O)C=CC=C1 ACF012519 [0,0,1,0,1,0|2,0,0]=4 157 B11R1.86 IC1=C(C=CC=C1)CC(=O)O ACS012978 [0,0,1,0,1,0|1,0,1]=4 158 B11R1.86 OC1=C(C=CC=C1)CC(=O)O ACS012975 [0,0,1,0,1,0|1,0,1]=4 159 B13R2.57 N1=CC=CC2=CC(=CC=C12)C=O ACS011306 [1,0,0,0,0,1|2,0,0]=4 160 B15R2.1660 c1ccc2c(c1)nc(s2)SCC(=O)O ACS015426 [0,0,0,0,0,2|1,0,1]=4