0 B12R1.252 CC(=O)NCCc1ccccc1 CHEBI:18177 [0,0,0,0,0,0|1,0,0]=1 1 B12R1.252 CC(=O)OCCc1ccccc1 CHEBI:31988 [0,0,0,0,0,0|0,0,0]=0 2 B12R1.252 c1ccc(cc1)CCCC(=O)O CHEBI:41500 [0,0,0,0,0,0|2,0,0]=2 3 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75316 [0,0,0,0,0,0|2,0,0]=2 4 B12R1.252 c1ccc(cc1)CCCC(=O)[O-] CHEBI:75317 [0,0,0,0,0,0|2,0,0]=2 5 B11R1.28 c1ccc(cc1)CCN=C=O CHEBI:60067 [1,0,0,0,0,0|1,0,1]=3 6 B11R1.28 c1ccc(cc1)CCN=C=S CHEBI:351346 [1,0,0,0,0,0|1,1,1]=4 7 B11R1.28 c1ccc(cc1)CCOC=O CHEBI:87417 [1,0,0,0,0,0|0,0,0]=1 8 B13R1.45 c1ccc(cc1)C(=O)CCC(=O)O CHEBI:64437 [0,1,0,0,0,0|2,0,1]=4 9 B13R1.351 c1ccc(cc1)CC[C@@H](C(=O)O)N CHEBI:43103 [0,1,0,0,0,0|2,0,0]=3 10 B11R1.91 CC(=O)C#Cc1ccccc1 CHEBI:51731 [0,0,0,0,1,0|0,0,2]=3 11 B11R1.91 CC(=O)OCc1ccccc1 CHEBI:52051 [0,0,0,0,1,0|0,0,0]=1 12 B11R1.91 CC(=O)O[Hg]c1ccccc1 CHEBI:27684 [0,0,0,0,1,0|1,0,0]=2 13 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [0,0,0,0,1,0|0,0,2]=3 14 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [0,0,0,0,1,0|0,0,2]=3 15 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [0,0,0,0,1,0|0,0,2]=3 16 B11R1.91 c1ccc(cc1)C#CC(=O)O CHEBI:90355 [0,0,0,0,1,0|1,0,2]=4 17 B11R1.91 c1ccc(cc1)CCC(=O)O CHEBI:28631 [0,0,0,0,1,0|1,0,0]=2 18 B11R1.91 c1ccc(cc1)CCC(=O)[O-] CHEBI:51057 [0,0,0,0,1,0|1,0,0]=2 19 B11R1.91 c1ccc(cc1)NCC(=O)O CHEBI:55477 [0,0,0,0,1,0|2,0,0]=3 20 B11R1.91 c1ccc(cc1)OCC(=O)O CHEBI:8075 [0,0,0,0,1,0|2,0,0]=3 21 B11R1.91 c1ccc(cc1)OCC(=O)[O-] CHEBI:38846 [0,0,0,0,1,0|2,0,0]=3 22 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [0,0,0,0,1,0|1,0,2]=4 23 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [0,0,0,0,1,0|1,0,2]=4 24 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [0,0,0,0,1,0|1,0,2]=4 25 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [0,0,0,0,1,0|1,0,2]=4 26 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [0,0,0,0,1,0|1,0,2]=4 27 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [0,0,0,0,1,0|1,0,2]=4 28 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [0,0,0,0,1,0|1,0,2]=4 29 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [0,0,0,0,1,0|1,0,2]=4 30 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [0,0,0,0,1,0|1,0,2]=4 31 B11R1.172 CC(=CCCc1ccoc1)C CHEBI:74039 [0,0,0,0,1,0|3,0,0]=4 32 B11R1.172 CC(=O)NCCc1c[nH]cn1 CHEBI:28483 [0,0,0,0,1,0|3,0,0]=4 33 B11R1.172 c1cc(sc1)CCCC(=O)O CHEBI:40114 [0,0,0,0,1,0|3,0,0]=4 34 B13R1.337 CC(=O)OCCCc1ccccc1 CHEBI:81257 [0,0,0,0,0,1|0,0,0]=1 35 B13R1.337 CC(=O)OC\C=C\c1ccccc1 CHEBI:31402 [0,0,0,0,0,1|0,0,1]=2 36 B13R1.337 c1ccc(cc1)CCCCC(=O)O CHEBI:40131 [0,0,0,0,0,1|2,0,0]=3 37 B10R1.17 CCCCc1ccccc1 CHEBI:44194 [2,0,0,0,0,0|0,0,1]=3 38 B10R1.17 CNCCc1ccccn1 CHEBI:35677 [2,0,0,0,0,0|2,0,0]=4 39 B10R1.17 c1ccc(cc1)CCC#N CHEBI:85426 [2,0,0,0,0,0|1,0,1]=4 40 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [2,0,0,0,0,0|1,0,0]=3 41 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [2,0,0,0,0,0|0,0,2]=4 42 B12R1.267 Cc1ccccc1CCCC=C CHEBI:48651 [1,1,0,0,0,0|1,0,1]=4 43 B12R1.21 CC(=O)CCc1ccc(cc1)O CHEBI:68656 [0,1,0,0,1,0|0,0,0]=2 44 B12R1.21 CC(=O)\C=C\c1ccc(cc1)O CHEBI:68636 [0,1,0,0,1,0|0,0,2]=4 45 B12R1.21 CN(C)CCc1ccc(cc1)O CHEBI:5764 [0,1,0,0,1,0|2,0,0]=4 46 B12R1.21 c1cc(ccc1CCC(=O)O)O CHEBI:32980 [0,1,0,0,1,0|1,0,0]=3 47 B12R1.21 c1cc(ccc1CCC(=O)[O-])O CHEBI:16331 [0,1,0,0,1,0|1,0,0]=3 48 B12R1.21 c1cc(ccc1NCC(=O)O)O CHEBI:55443 [0,1,0,0,1,0|2,0,0]=4 49 B12R1.21 c1cc(ccc1OCC(=O)O)Cl CHEBI:1808 [0,1,0,0,1,0|2,0,0]=4 50 B12R1.21 c1cc(ccc1OCC(=O)[O-])Cl CHEBI:28739 [0,1,0,0,1,0|2,0,0]=4 51 B12R1.43 c1ccc(cc1)CC(=O)C(=O)O CHEBI:30851 [0,1,0,0,1,0|1,0,1]=4 52 B12R1.43 c1ccc(cc1)CC(=O)C(=O)[O-] CHEBI:18005 [0,1,0,0,1,0|1,0,1]=4 53 B12R1.43 c1ccc(cc1)CC(C(=O)O)N CHEBI:28044 [0,1,0,0,1,0|1,0,0]=3 54 B12R1.43 c1ccc(cc1)CC(C(=O)O)O CHEBI:25998 [0,1,0,0,1,0|1,0,0]=3 55 B12R1.43 c1ccc(cc1)CC(C(=O)O)[NH3+] CHEBI:32505 [0,1,0,0,1,0|1,0,0]=3 56 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])N CHEBI:32504 [0,1,0,0,1,0|1,0,0]=3 57 B12R1.43 c1ccc(cc1)CC(C(=O)[O-])O CHEBI:8100 [0,1,0,0,1,0|1,0,0]=3 58 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)N)N CHEBI:21371 [0,1,0,0,1,0|1,0,0]=3 59 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)N CHEBI:17295 [0,1,0,0,1,0|1,0,0]=3 60 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)O CHEBI:43065 [0,1,0,0,1,0|1,0,0]=3 61 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)O)[NH3+] CHEBI:32487 [0,1,0,0,1,0|1,0,0]=3 62 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])N CHEBI:32486 [0,1,0,0,1,0|1,0,0]=3 63 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])O CHEBI:32979 [0,1,0,0,1,0|1,0,0]=3 64 B12R1.43 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+] CHEBI:58095 [0,1,0,0,1,0|1,0,0]=3 65 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)N CHEBI:16998 [0,1,0,0,1,0|1,0,0]=3 66 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)O CHEBI:32978 [0,1,0,0,1,0|1,0,0]=3 67 B12R1.43 c1ccc(cc1)C[C@H](C(=O)O)[NH3+] CHEBI:32495 [0,1,0,0,1,0|1,0,0]=3 68 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])N CHEBI:32494 [0,1,0,0,1,0|1,0,0]=3 69 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])O CHEBI:11009 [0,1,0,0,1,0|1,0,0]=3 70 B12R1.43 c1ccc(cc1)C[C@H](C(=O)[O-])[NH3+] CHEBI:57981 [0,1,0,0,1,0|1,0,0]=3 71 B12R1.107 CC(=O)OC(=O)c1ccccc1 CHEBI:36633 [0,1,0,0,1,0|0,0,1]=3 72 B12R1.107 c1ccc(cc1)C(=O)CC(=O)O CHEBI:28759 [0,1,0,0,1,0|1,0,1]=4 73 B12R1.107 c1ccc(cc1)C(=O)CC(=O)[O-] CHEBI:22731 [0,1,0,0,1,0|1,0,1]=4 74 B12R1.107 c1ccc(cc1)C(CC(=O)O)N CHEBI:68528 [0,1,0,0,1,0|1,0,0]=3 75 B12R1.107 c1ccc(cc1)C(CC(=O)O)O CHEBI:19929 [0,1,0,0,1,0|1,0,0]=3 76 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])O CHEBI:63469 [0,1,0,0,1,0|1,0,0]=3 77 B12R1.107 c1ccc(cc1)C(CC(=O)[O-])[NH3+] CHEBI:68527 [0,1,0,0,1,0|1,0,0]=3 78 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)N CHEBI:67172 [0,1,0,0,1,0|1,0,0]=3 79 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)O)O CHEBI:51059 [0,1,0,0,1,0|1,0,0]=3 80 B12R1.107 c1ccc(cc1)[C@@H](CC(=O)[O-])[NH3+] CHEBI:67158 [0,1,0,0,1,0|1,0,0]=3 81 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)N CHEBI:68525 [0,1,0,0,1,0|1,0,0]=3 82 B12R1.107 c1ccc(cc1)[C@H](CC(=O)O)O CHEBI:51058 [0,1,0,0,1,0|1,0,0]=3 83 B12R1.107 c1ccc(cc1)[C@H](CC(=O)[O-])[NH3+] CHEBI:68506 [0,1,0,0,1,0|1,0,0]=3 84 B12R1.125 CC(=CCc1ccccc1O)C CHEBI:1269 [0,1,0,0,1,0|1,0,1]=4 85 B12R1.125 c1ccc(c(c1)CCC(=O)O)O CHEBI:16104 [0,1,0,0,1,0|1,0,0]=3 86 B12R1.125 c1ccc(c(c1)CCC(=O)[O-])O CHEBI:46957 [0,1,0,0,1,0|1,0,0]=3 87 B12R1.226 c1cc(cc(c1)O)CCC(=O)O CHEBI:1427 [0,1,0,0,1,0|1,0,0]=3 88 B12R1.226 c1cc(cc(c1)O)CCC(=O)[O-] CHEBI:57277 [0,1,0,0,1,0|1,0,0]=3 89 B12R1.891 C[Si](C)(C)OCc1ccccc1 CHEBI:76351 [0,1,0,0,1,0|1,1,0]=4 90 B14R1.677 CC(=O)OC\C=C\c1ccc(cc1)O CHEBI:73346 [0,1,0,0,0,1|0,0,1]=3 91 B14R1.6449 CC(C)C(=O)OCCc1ccccc1 CHEBI:87409 [0,1,0,0,0,1|1,0,1]=4 92 B14R1.520 CCCC(=O)OCCc1ccccc1 CHEBI:87413 [0,2,0,0,0,0|0,0,0]=2 93 B12R2.1081 CN1CCCc2c1cccc2 CHEBI:190941 [1,0,0,1,0,0|2,0,0]=4 94 B12R2.1081 c1ccc2c(c1)CCOC2=O CHEBI:23745 [1,0,0,1,0,0|0,0,0]=2 95 B12R2.1081 c1ccc2c(c1)ccoc2=O CHEBI:38759 [1,0,0,1,0,0|0,0,2]=4 96 B12R2.24 c1ccc2c(c1)CCC(=O)O2 CHEBI:16151 [0,0,0,1,1,0|1,0,0]=3 97 B14R2.4514 CN1[C@@H](CCC1=O)c2cccnc2 CHEBI:68641 [0,1,0,1,0,0|2,0,0]=4 98 B10R1.18 CC(=N)Oc1ccccc1 CHEBI:52478 [0,0,0,0,2,0|1,0,0]=3 99 B10R1.18 CC(=O)Cc1ccccc1 CHEBI:52052 [0,0,0,0,2,0|0,0,0]=2 100 B10R1.18 CC(=O)Nc1ccccc1 CHEBI:28884 [0,0,0,0,2,0|1,0,0]=3 101 B10R1.18 CC(=O)Oc1ccccc1 CHEBI:8082 [0,0,0,0,2,0|0,0,0]=2 102 B10R1.18 CC(C)Cc1ccccc1 CHEBI:43261 [0,0,0,0,2,0|1,0,1]=4 103 B10R1.18 CC(Cc1ccccc1)N CHEBI:132233 [0,0,0,0,2,0|1,0,1]=4 104 B10R1.18 CC(Cc1ccccc1)N CHEBI:51063 [0,0,0,0,2,0|1,0,1]=4 105 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:4469 [0,0,0,0,2,0|1,0,1]=4 106 B10R1.18 C[C@@H](Cc1ccccc1)N CHEBI:51064 [0,0,0,0,2,0|1,0,1]=4 107 B10R1.18 C[C@H](Cc1ccccc1)N CHEBI:42724 [0,0,0,0,2,0|1,0,1]=4 108 B10R1.18 [*]C(=O)Nc1ccccc1 CHEBI:13248 [0,0,0,0,2,0|2,0,0]=4 109 B10R1.18 c1cc(cnc1)CC(=O)O CHEBI:86390 [0,0,0,0,2,0|2,0,0]=4 110 B10R1.18 c1ccc(cc1)CC(=O)N CHEBI:16562 [0,0,0,0,2,0|1,0,0]=3 111 B10R1.18 c1ccc(cc1)CC(=O)O CHEBI:30745 [0,0,0,0,2,0|1,0,0]=3 112 B10R1.18 c1ccc(cc1)CC(=O)[O-] CHEBI:18401 [0,0,0,0,2,0|1,0,0]=3 113 B10R1.18 c1ccc(cc1)NC(=O)O CHEBI:52496 [0,0,0,0,2,0|2,0,0]=4 114 B10R1.18 c1ccc(cc1)OP(=O)O CHEBI:91048 [0,0,0,0,2,0|2,0,0]=4