0 B13R1.337 CC(=CCCOC1=CC=CC=C1)C S36987 [0,0,0,0,0,0|3,0,1]=4 1 B13R1.337 CC(=O)OCCSC1=CC=CC=C1 S866393 [0,0,0,0,0,0|1,0,1]=2 2 B13R1.337 CN(C)CC/C=C/C1=CN=CC=C1 PH007455 [0,0,0,0,0,0|4,0,0]=4 3 B13R1.337 NC(=O)CCSCC1=CC=CC=C1 S620157 [0,0,0,0,0,0|3,0,1]=4 4 B13R1.337 NC(=O)OCCCC1=CC=CC=C1 PH006883 [0,0,0,0,0,0|1,0,2]=3 5 B13R1.337 O=C(Cl)CCCOC1=CC=CC=C1 CDS000728 [0,0,0,0,0,0|3,0,1]=4 6 B13R1.337 O=C(O)CCNCC1=CC=CC=C1 PH010076 [0,0,0,0,0,0|3,0,1]=4 7 B13R1.337 O=C(O)CCOCC1=CC=CC=C1 ANV00333 [0,0,0,0,0,0|3,0,1]=4 8 B13R1.337 O=C(O)CCSCC1=CC=CC=C1 S541575 [0,0,0,0,0,0|3,0,1]=4 9 B12R1.8 CCCCN=CC1=CC=CC=C1 S381322 [1,0,0,0,0,0|2,0,1]=4 10 B12R1.8 CNCC/C=C/C1=CN=CC=C1 PH006788 [1,0,0,0,0,0|3,0,0]=4 11 B12R1.8 N#CSC/C=C/C1=CC=CC=C1 R414808 [1,0,0,0,0,0|1,1,1]=4 12 B14R1.159 CC(=O)NCCOC1=CC=CC=C1Cl R703737 [0,1,0,0,0,0|2,0,1]=4 13 B14R1.423 CC(=O)NNC(=O)CC1=CC=CC=C1 S669989 [0,1,0,0,0,0|2,0,1]=4 14 B14R1.423 CC(=O)NNC(=S)NC1=CC=CC=C1 S913472 [0,1,0,0,0,0|3,0,0]=4 15 B14R1.423 CC(=O)NNC(=S)NC1=CC=CC=C1 S985368 [0,1,0,0,0,0|3,0,0]=4 16 B14R1.423 CC(=O)OC[C@@H](C)CC1=CC=CC=C1 T287105 [0,1,0,0,0,0|0,0,2]=3 17 B14R1.423 O=C(O)CCC(=O)NC1=CC=CC=C1 S700983 [0,1,0,0,0,0|3,0,0]=4 18 B14R1.423 O=C(O)CCC(=O)OC1=CC=CC=C1 PH009559 [0,1,0,0,0,0|3,0,0]=4 19 B14R1.677 CC(=O)NCCOC1=CC=C(C=C1)C R413992 [0,1,0,0,0,0|2,0,1]=4 20 B14R1.677 CC(=O)NCCOC1=CC=C(C=C1)Cl R415103 [0,1,0,0,0,0|2,0,1]=4 21 B14R1.677 CC(=O)NCCOC1=CC=C(C=C1)F R703745 [0,1,0,0,0,0|2,0,1]=4 22 B14R1.716 CCC(=O)OCCCC1=CC=CC=C1 S528544 [0,1,0,0,0,0|0,0,2]=3 23 B14R1.716 CCC(=O)OCCOC1=CC=CC=C1 S528463 [0,1,0,0,0,0|1,0,1]=3 24 B14R1.716 COC(=O)CCOCC1=CC=CC=C1 PH011057 [0,1,0,0,0,0|2,0,1]=4 25 B14R1.716 COC(=O)CCSCC1=CC=CC=C1 S614165 [0,1,0,0,0,0|2,0,1]=4 26 B14R1.716 O=C(CCl)NCCCC1=CC=CC=C1 TMT00612 [0,1,0,0,0,0|1,0,2]=4 27 B14R1.716 O=C(CCl)OCC=CC1=CC=CC=C1 S240230 [0,1,0,0,0,0|0,0,0]=1 28 B14R1.818 CC(=O)OC(C)CCC1=CC=CC=C1 S460575 [0,1,0,0,0,0|0,0,2]=3 29 B14R1.818 CC(=O)OC(C)COC1=CC=CC=C1 PH006975 [0,1,0,0,0,0|1,0,1]=3 30 B14R1.818 CC(C)OC(=O)/C=C/C1=CC=CC=C1 S888907 [0,1,0,0,0,0|1,0,2]=4 31 B14R1.818 NC(=O)NC(=O)/C=C/C1=CC=CC=C1 PH007348 [0,1,0,0,0,0|2,0,1]=4 32 B14R1.3331 CS(=O)(=O)OCCCC1=CC=CC=C1 PH008812 [0,1,0,0,0,0|1,0,2]=4 33 B14R1.3331 CS(=O)(=O)OCCOC1=CC=CC=C1 S877239 [0,1,0,0,0,0|2,0,1]=4 34 B14R1.6449 N[C@@H](C/C=C/C1=CC=CC=C1)C(=O)O CDS005069 [0,1,0,0,0,0|2,0,0]=3 35 B14R1.6449 N[C@H](C/C=C/C1=CC=CC=C1)C(=O)O CDS005975 [0,1,0,0,0,0|2,0,0]=3 36 B14R2.2 CC(=O)NC1=COC2=C1C=CC=C2 TMT00440 [0,0,0,1,0,0|2,0,1]=4 37 B14R2.2 O=C(O)CN1C=CC2=C1C=CC=C2 S547115 [0,0,0,1,0,0|3,0,0]=4 38 B14R2.19 O=C1C=C(CO1)NC2=CC=CC=C2 S811505 [0,0,0,1,0,0|1,0,1]=3 39 B14R2.19 O=C1CN(CN1)CC2=CC=CC=C2 PH015293 [0,0,0,1,0,0|2,0,1]=4 40 B14R2.19 O=C1N[C@H](CO1)CC2=CC=CC=C2 PH000320 [0,0,0,1,0,0|1,0,2]=4 41 B14R2.21 CC1=NC(=CC=C1)C2=CC=CC=C2 R245763 [0,0,0,1,0,0|2,0,1]=4 42 B14R2.21 CC1=[O+]C(=CC=C1)C2=CC=CC=C2 R252743 [0,0,0,1,0,0|1,0,2]=4 43 B14R2.21 N1C(=O)C=CC=C1C2=CC=CC=C2 CDS000112 [0,0,0,1,0,0|2,0,1]=4 44 B14R2.391 O=C1C=CC=CC2=CC=CC=C2N1 T176494 [0,0,0,1,0,0|2,0,1]=4 45 B14R2.436 O=C1CC(C1)OCC2=CC=CC=C2 KOB0140 [0,0,0,1,0,0|2,0,1]=4 46 B14R2.790 CC(=O)NC1CC1C2=CC=CC=C2 T199419 [0,0,0,1,0,0|1,0,2]=4 47 B14R2.31359 C=C(C)C1=CC=CC2=C1C=CC=C2 T281565 [0,0,0,1,0,0|2,0,1]=4 48 B14R2.31359 CC(=O)C1=CC=NC2=CC=CC=C12 PH016190 [0,0,0,1,0,0|2,0,1]=4 49 B14R2.31359 CC(=O)N1CCCC2=C1C=CC=C2 EME00252 [0,0,0,1,0,0|1,0,2]=4 50 B14R2.31359 NC(=O)C1=CC=CC2=C1C=CC=C2 PH011547 [0,0,0,1,0,0|2,0,1]=4 51 B12R1.252 CC(=C/C=C/C1=CC=CC=C1)C S881589 [0,0,0,0,1,0|1,0,1]=3 52 B12R1.252 CC(=CCOC1=CC=CC=C1)C S134643 [0,0,0,0,1,0|3,0,0]=4 53 B12R1.252 CC(=O)C=NNC1=CC=CC=C1 S364789 [0,0,0,0,1,0|2,0,1]=4 54 B12R1.252 CC(=O)CCSC1=CC=CC=C1 S635030 [0,0,0,0,1,0|1,0,1]=3 55 B12R1.252 CC(=O)CSCC1=CC=CC=C1 S646199 [0,0,0,0,1,0|1,0,1]=3 56 B12R1.252 CC(=O)N/N=C/C1=CC=CC=C1 S872245 [0,0,0,0,1,0|2,0,0]=3 57 B12R1.252 CC(=O)NCCC1=CC=CC=C1 S581887 [0,0,0,0,1,0|1,0,1]=3 58 B12R1.252 CC(=O)OCCC1=NC=CC=C1 PH006794 [0,0,0,0,1,0|1,0,1]=3 59 B12R1.252 CC(=O)O[Hg]CC1=CC=CC=C1 S881120 [0,0,0,0,1,0|1,0,1]=3 60 B12R1.252 CC(O)C/N=C/C1=CC=CC=C1 PH009580 [0,0,0,0,1,0|1,0,2]=4 61 B12R1.252 CN(C)C/C=C/C1=CC=CC=C1 S933392 [0,0,0,0,1,0|2,0,0]=3 62 B12R1.252 NC(=O)CCCC1=CC=CC=C1 S669202 [0,0,0,0,1,0|1,0,2]=4 63 B12R1.252 NC(=O)CSCC1=CC=CC=C1 S614386 [0,0,0,0,1,0|2,0,1]=4 64 B12R1.252 NC(=O)NCCC1=CC=CC=C1 PH010316 [0,0,0,0,1,0|2,0,1]=4 65 B12R1.252 O=C(Cl)CCCC1=CC=CC=C1 PH000271 [0,0,0,0,1,0|1,0,2]=4 66 B12R1.252 O=C(O)CCNC1=CC=CC=C1 R155780 [0,0,0,0,1,0|2,0,1]=4 67 B12R1.252 O=C(O)CCSC1=CC=CC=C1 L305855 [0,0,0,0,1,0|2,0,1]=4 68 B12R1.252 O=C(O)CC[Te]C1=CC=CC=C1 S949442 [0,0,0,0,1,0|2,0,1]=4 69 B14R1.422 CC(=O)N/N=C/C=C/C1=CC=CC=C1 R711543 [0,0,0,0,0,1|1,0,1]=3 70 B14R1.422 CC(=O)OCCCSC1=CC=CC=C1 S866563 [0,0,0,0,0,1|0,0,2]=3 71 B14R1.422 NC(=O)N/N=C/C=C/C1=CC=CC=C1 R698792 [0,0,0,0,0,1|2,0,1]=4 72 B11R1.28 C/C=C/COC1=CC=CC=C1 S767832 [2,0,0,0,0,0|2,0,0]=4 73 B11R1.28 C/C=C/CSC1=CC=CC=C1 S746207 [2,0,0,0,0,0|2,0,0]=4 74 B11R1.28 CCC/C=C/C1=CC=CC=C1 S579645 [2,0,0,0,0,0|0,0,1]=3 75 B11R1.28 CCCN=CC1=CC=CC=C1 S376639 [2,0,0,0,0,0|1,0,1]=4 76 B11R1.28 CCO/C=C/C1=CC=CC=C1 S722103 [2,0,0,0,0,0|0,0,1]=3 77 B11R1.28 COCCOC1=CC=CC=C1 S793000 [2,0,0,0,0,0|1,0,1]=4 78 B11R1.28 COCCSC1=CC=CC=C1 TMT00668 [2,0,0,0,0,0|1,0,1]=4 79 B13R1.28 N#CCOC/C=C/C1=CC=CC=C1 S60055 [1,1,0,0,0,0|0,0,2]=4 80 B13R1.45 C(=C/C(=O)C1=CC=CC=C1)\C(=O)O R152099 [0,1,0,0,1,0|1,0,1]=4 81 B13R1.45 CC(=O)CCC(=O)C1=CC=CC=C1 PH010963 [0,1,0,0,1,0|0,0,1]=3 82 B13R1.45 CC(=O)N/N=C(\C)/C1=CC=CC=C1 PH009310 [0,1,0,0,1,0|2,0,0]=4 83 B13R1.45 CC(=O)NNC(=O)C1=CC=CC=C1 S669970 [0,1,0,0,1,0|2,0,0]=4 84 B13R1.45 CC(=O)OCC(=O)C1=CC=CC=C1 T291145 [0,1,0,0,1,0|0,0,0]=2 85 B13R1.45 CC(=O)OCC(C)C1=CC=CC=C1 S528323 [0,1,0,0,1,0|0,0,1]=3 86 B13R1.45 NC(=O)CNC(=O)C1=CC=CC=C1 R549444 [0,1,0,0,1,0|2,0,0]=4 87 B13R1.45 O=C(O)CCC(=O)C1=CC=CC=C1 S39102 [0,1,0,0,1,0|1,0,1]=4 88 B13R1.149 CC(=O)N/N=C/C1=CC(=CC=C1)F S925101 [0,1,0,0,1,0|2,0,0]=4 89 B13R1.158 CC(=O)N/N=C/C1=C(C=CC=C1)O S779687 [0,1,0,0,1,0|2,0,0]=4 90 B13R1.348 CC(=CC1=CC=CC=C1)CC(=O)N PH011402 [0,1,0,0,1,0|1,0,0]=3 91 B13R1.348 CC(=O)CC(=O)NC1=CC=CC=N1 S457027 [0,1,0,0,1,0|2,0,0]=4 92 B13R1.348 CC(=O)CC(=O)NC1=CN=CC=C1 PH011226 [0,1,0,0,1,0|2,0,0]=4 93 B13R1.348 CC(=O)NC(=CC1=CC=CC=C1)Cl S286737 [0,1,0,0,1,0|1,0,0]=3 94 B13R1.348 CC(=O)NC(=O)NC1=CC=CC=C1 S340561 [0,1,0,0,1,0|2,0,0]=4 95 B13R1.348 CC(=O)NC(=S)NC1=CC=CC=C1 S785733 [0,1,0,0,1,0|2,0,0]=4 96 B13R1.513 CC(=O)N/N=C/C1=CC=C(C=C1)C R709700 [0,1,0,0,1,0|2,0,0]=4 97 B13R1.513 CC(=O)N/N=C/C1=CC=C(C=C1)Cl R709999 [0,1,0,0,1,0|2,0,0]=4 98 B13R1.513 CC(=O)N/N=C/C1=CC=C(C=C1)O R749648 [0,1,0,0,1,0|2,0,0]=4 99 B13R1.3523 C[Si](C)(C)C/C=C/C1=CC=CC=C1 T202789 [0,1,0,0,1,0|1,1,0]=4 100 B15R1.497 CC(=O)CCCCC(=O)C1=CC=CC=C1 T270334 [0,1,0,0,0,1|1,0,1]=4 101 B15R1.5919 CC(=O)CCC(=O)OCC1=CC=CC=C1 S643408 [0,1,0,0,0,1|1,0,1]=4 102 B15R1.5919 CC(=O)N/N=C(\C)/C=C/C1=CC=CC=C1 R705187 [0,1,0,0,0,1|1,0,1]=4 103 B15R1.5919 O=C(O)CCC(=O)/C=C/C1=CC=CC=C1 S656682 [0,1,0,0,0,1|2,0,0]=4 104 B15R1.959 COC(=O)CCNC(=O)C1=CC=CC=C1 S883689 [0,2,0,0,0,0|2,0,0]=4 105 B15R1.5331 CCN(CCOC(=O)C)C1=CC=CC=C1 S512273 [0,2,0,0,0,0|1,0,1]=4 106 B15R1.964 COC(=O)CCC(=O)NC1=CC=CC=C1 S502111 [0,2,0,0,0,0|2,0,0]=4 107 B15R1.12240 CC(=O)OC(C)(C)CCC1=CC=CC=C1 S528269 [0,2,0,0,0,0|0,0,2]=4 108 B13R1.643 CC(=O)OCC1=CC(=CC=C1)C#N BOG00135 [0,0,1,1,0,0|1,0,1]=4 109 B13R2.3 C1=CC=C(C=C1)C2=CCNCC2 CDS005086 [1,0,0,1,0,0|1,0,1]=4 110 B13R2.15 CC1=NNC=C1C2=CC=CC=C2 CDS000781 [1,0,0,1,0,0|2,0,0]=4 111 B13R2.15 NC1=C(C=NO1)C2=CC=CC=C2 JRD0169 [1,0,0,1,0,0|2,0,0]=4 112 B13R2.67 C1=CC2=C(C=C1)CC=CCC=C2 T185787 [1,0,0,1,0,0|1,0,0]=3 113 B13R2.10 CC1=CC(=NO1)C2=CC=CC=C2 PH004014 [0,0,0,1,1,0|2,0,0]=4 114 B13R2.10 CC1=NC(=CN1)C2=CC=CC=C2 CBR02038 [0,0,0,1,1,0|2,0,0]=4 115 B13R2.10 CC1=NC(=NO1)C2=CC=CC=C2 CDS000772 [0,0,0,1,1,0|2,0,0]=4 116 B13R2.10 CC1=NC=C(O1)C2=CC=CC=C2 PH010637 [0,0,0,1,1,0|1,0,1]=4 117 B13R2.10 N1N=C(CC1=O)C2=CC=CC=C2 S944661 [0,0,0,1,1,0|2,0,0]=4 118 B13R2.10 O=C1C=CN(C1)C2=CC=CC=C2 R464171 [0,0,0,1,1,0|1,0,1]=4 119 B13R2.10 O=C1CN=C(O1)C2=CC=CC=C2 S301604 [0,0,0,1,1,0|2,0,0]=4 120 B13R2.10 O=C1CN=C(O1)C2=CC=CC=C2 S554243 [0,0,0,1,1,0|2,0,0]=4 121 B13R2.163 O=C1CCCC2=C(C1)C=CC=C2 T203084 [0,0,0,1,1,0|0,0,2]=4 122 B15R2.6 NC(=O)CCC1=CNC2=CC=CC=C12 PH000157 [0,0,0,1,0,1|2,0,0]=4 123 B15R2.6 NC(=O)CCN1C=CC2=C1C=CC=C2 S362794 [0,0,0,1,0,1|2,0,0]=4 124 B15R2.6 O=C(O)CCN1C=CC2=C1C=CC=C2 S540390 [0,0,0,1,0,1|2,0,0]=4 125 B15R2.283 CC1COC(O1)/C=C/C2=CC=CC=C2 S947539 [0,0,0,1,0,1|0,0,2]=4 126 B15R2.283 O=C1C/C(=N/NC2=CC=CC=C2)/CO1 PH009431 [0,0,0,1,0,1|1,0,0]=3 127 B15R2.68122 CC(=O)C[N+]1=C2C=CC=CC2=NC=C1 S225908 [0,0,0,1,0,1|2,0,0]=4 128 B15R2.68122 CC(=O)NC1=C2C=CC=CC2=CC=C1 R647926 [0,0,0,1,0,1|1,0,1]=4 129 B15R2.1660 CC(=O)NCC1=CN2C=CC=CC2=N1 T328219 [0,1,0,1,0,0|2,0,0]=4 130 B15R2.1668 CC(=O)NC1=CC2=C(C=CC=C2)C=C1 S458449 [0,1,0,1,0,0|1,0,1]=4 131 B15R2.612 O=C1CC(C1)OC(=O)C2=CC=CC=C2 OMC00027 [0,1,0,1,0,0|2,0,0]=4 132 B15R2.53147 CC(=O)OC1=CN(C2=C1C=CC=C2)C R397520 [0,1,0,1,0,0|1,0,1]=4 133 B15R2.993 CC(=O)NC1C(=O)NC2=C1C=CC=C2 R462306 [0,1,0,1,0,0|2,0,0]=4 134 B15R2.7268 CC(=O)C1=CC=CC2=C1C=C(C=C2)O R466824 [0,1,0,1,0,0|1,0,1]=4 135 B15R2.4 COC(=O)CN1C=CC2=CC=CC=C12 PH010995 [0,1,0,1,0,0|2,0,0]=4 136 B15R2.79765 CCC(=O)C1=CC=CC2=C1C=CC=C2 T256250 [0,1,0,1,0,0|1,0,1]=4 137 B15R2.79765 CNC(=O)C1=CC=CC2=CC=CC=C12 PH001384 [0,1,0,1,0,0|1,0,1]=4 138 B15R2.79765 COC(=O)C1=CC=CC2=C1C=CC=C2 S839345 [0,1,0,1,0,0|1,0,1]=4 139 B15R2.79765 O=C(CBr)C1=CC=CC2=CC=CC=C12 PH015271 [0,1,0,1,0,0|1,0,1]=4 140 B15R2.325 CC1=N/C(=C/C2=CC=CC=C2)/C(=O)O1 S170119 [0,1,0,1,0,0|1,0,1]=4 141 B15R2.325 CC1=N/C(=C/C2=CC=CC=C2)/C(=O)O1 S664855 [0,1,0,1,0,0|1,0,1]=4 142 B15R2.325 O=C1C/C(=C/C2=CC=CC=C2)/C(=O)O1 PH000497 [0,1,0,1,0,0|0,0,1]=3 143 B15R3.18264 O=C1CC23C=CC=CC2C=CC3O1 T179086 [0,0,0,2,0,0|0,0,2]=4 144 B11R1.91 C(=C\C1=CC=CC=C1)\C(=O)[O-] S303518 [0,0,0,0,2,0|1,0,0]=3 145 B11R1.91 C1(C=CCC=C1)COC(=O)C T175498 [0,0,0,0,2,0|0,0,2]=4 146 B11R1.91 C=C(C)CNC1=CC=CC=C1 S352047 [0,0,0,0,2,0|2,0,0]=4 147 B11R1.91 C=C(C)CSC1=CC=CC=C1 S614203 [0,0,0,0,2,0|2,0,0]=4 148 B11R1.91 CC(=O)CSC1=CC=CC=C1 PH011676 [0,0,0,0,2,0|1,0,0]=3 149 B11R1.91 CC(=O)NCC1=NC=CC=C1 EME00285 [0,0,0,0,2,0|2,0,0]=4 150 B11R1.91 CC(=O)OCC1=CC=NC=C1 PH011000 [0,0,0,0,2,0|1,0,0]=3 151 B11R1.91 CC(C)OCC1=CC=CC=C1 T332682 [0,0,0,0,2,0|1,0,1]=4 152 B11R1.91 NC(=O)CNC1=CC=CC=C1 PH010726 [0,0,0,0,2,0|2,0,0]=4 153 B11R1.91 NC(=O)CSC1=CC=CC=C1 PH011181 [0,0,0,0,2,0|2,0,0]=4 154 B11R1.91 NC(=O)OCC1=CN=CC=C1 PH007236 [0,0,0,0,2,0|2,0,0]=4 155 B11R1.91 O=C(O)/C=C/C1=CC=CC=C1 S826065 [0,0,0,0,2,0|1,0,0]=3 156 B11R1.91 O=C(O)/C=C/C1=CC=CC=N1 CDS014259 [0,0,0,0,2,0|2,0,0]=4 157 B11R1.91 O=C(O)/C=C/C1=CC=NC=C1 S786993 [0,0,0,0,2,0|2,0,0]=4 158 B11R1.91 O=C([O-])/C=C/C1=CC=CC=C1 S566357 [0,0,0,0,2,0|1,0,0]=3 159 B11R1.91 O=C([O-])/C=C/C1=CC=CC=C1 S573108 [0,0,0,0,2,0|1,0,0]=3 160 B11R1.91 O=C([O-])COC1=CC=CC=C1 R257494 [0,0,0,0,2,0|2,0,0]=4 161 B11R1.91 O=C([O-])CSC1=CC=CC=C1 T288012 [0,0,0,0,2,0|2,0,0]=4 162 B11R1.91 O=P(O)OCC1=CC=CC=C1 S435015 [0,0,0,0,2,0|2,0,0]=4