0 B9R1.48 CC1=CCCCC(=C1)C T180785 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.22 CC1CCCCCO1 T168866 [1,0,0,0,0,0|1,0,2]=4 2 B8R1.22 O=C1C=CCCC=C1 T167258 [1,0,0,0,0,0|1,0,2]=4 3 B8R1.22 O=C1CCSCCN1 SYX00233 [1,0,0,0,0,0|2,0,1]=4 4 B8R1.22 O=C1CNCCCN1 CDS019453 [1,0,0,0,0,0|2,0,1]=4 5 B8R1.22 O=C1CSCCSC1 CBR01192 [1,0,0,0,0,0|3,0,0]=4 6 B8R1.22 OC1CCCCCO1 S866032 [1,0,0,0,0,0|0,0,3]=4 7 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,1,0,0,0,0|1,0,0]=2 8 B10R1.330 O=C1CNC(=O)NC(=O)C1 CDS015044 [0,1,0,0,0,0|2,0,1]=4 9 B8R0.1 CC=CC(=O)NCCC T173770 [0,0,1,0,0,0|3,0,0]=4 10 B8R0.1 CCCCC(=O)CCC S456489 [0,0,1,0,0,0|2,0,1]=4 11 B8R0.1 CCCNC(=O)OCC S361909 [0,0,1,0,0,0|2,0,1]=4 12 B8R0.1 CCOC(=O)CCOC CDS025273 [0,0,1,0,0,0|2,0,1]=4 13 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,0,1,0,0,0|1,0,0]=2 14 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,0,1,0,0,0|2,0,0]=3 15 B8R0.5 CCOC(=O)NC(=O)C S357308 [0,0,1,0,0,0|2,0,0]=3 16 B8R0.7 C(=O)OCCCC(=O)C R396036 [0,0,1,0,0,0|2,0,0]=3 17 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [0,0,1,0,0,0|1,0,2]=4 18 B8R0.7 C=CCOCCC(=O)O CDS000343 [0,0,1,0,0,0|2,0,0]=3 19 B8R0.7 CCCCOCC(=O)O CDS008145 [0,0,1,0,0,0|2,0,1]=4 20 B8R0.7 CCCNCCC(=O)O OTV000481 [0,0,1,0,0,0|2,0,1]=4 21 B8R0.7 CCSCCCC(=O)O PH008798 [0,0,1,0,0,0|2,0,1]=4 22 B8R0.7 N#CCCNCC(=O)O R436143 [0,0,1,0,0,0|2,0,1]=4 23 B8R0.7 NC(=O)CCCCCBr CDS003086 [0,0,1,0,0,0|2,0,1]=4 24 B8R0.7 NCCCCCC(=O)N CDS015235 [0,0,1,0,0,0|2,0,1]=4 25 B8R0.7 NCCSCCC(=O)O PH011733 [0,0,1,0,0,0|2,0,1]=4 26 B8R0.7 O=C(O)CCNCCO S888699 [0,0,1,0,0,0|1,0,2]=4 27 B8R0.7 O=C(O)CCOCCO CDS021155 [0,0,1,0,0,0|1,0,2]=4 28 B8R0.19 COC(=O)NC(=O)CCl PH010166 [0,0,1,0,0,0|3,0,0]=4 29 B10R2.42 O=C1OC(=O)C2C1CC2 T169056 [0,0,0,1,0,0|0,0,0]=1 30 B10R2.42 [C@H]12CC[C@H]1C(=O)OC2=O T181250 [0,0,0,1,0,0|0,0,0]=1 31 B10R2.61 O=C1CC2CCCC1C2 T289124 [0,0,0,1,0,0|2,0,1]=4 32 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,0,0,0,1,0|2,0,1]=4 33 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,0,0,0,1,0|2,0,0]=3 34 B8R1.4 NC1=NC(=O)CCS1 PH012053 [0,0,0,0,1,0|3,0,0]=4 35 B8R1.4 O=C1CNCC(=O)N1 CDS019497 [0,0,0,0,1,0|2,0,0]=3 36 B8R1.4 O=C1CSCC(=O)N1 R305316 [0,0,0,0,1,0|2,0,0]=3 37 B8R1.4 O=C1NCNC(=O)N1 S347531 [0,0,0,0,1,0|3,0,0]=4 38 B8R1.4 O=S1CCCS(=O)C1 L165794 [0,0,0,0,1,0|3,0,0]=4 39 B8R1.5 FC1=C(CCCC1)Br S896187 [0,0,0,0,1,0|2,0,0]=3 40 B8R1.5 N1CCNC(=O)C1=O S15025 [0,0,0,0,1,0|2,0,0]=3 41 B8R1.5 NC1CCCNC1=O CDS020148 [0,0,0,0,1,0|2,0,1]=4 42 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,0,0,0,1,0|2,0,1]=4 43 B8R1.5 O=C1CCOCC1F SYX00096 [0,0,0,0,1,0|2,0,1]=4 44 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,0,0,0,0,1|1,0,0]=2 45 B10R1.77 O=C1C=CCCNC(=O)N1 R465585 [0,0,0,0,0,1|1,0,2]=4 46 B7R0.1 C=CCCCCCO S303445 [1,0,1,0,0,0|1,0,1]=4 47 B7R0.1 CCCCCON=O CDS000385 [1,0,1,0,0,0|1,0,1]=4 48 B7R0.3 C(=O)C(=C)CCCC R425885 [1,0,1,0,0,0|1,0,0]=3 49 B7R0.3 CCCOC(=O)CBr PH011324 [1,0,1,0,0,0|1,0,1]=4 50 B7R0.3 CCCOC(=O)CCl S431443 [1,0,1,0,0,0|1,0,1]=4 51 B7R0.3 CCCOC(=O)CN PH019063 [1,0,1,0,0,0|1,0,1]=4 52 B7R0.3 CCOCC(=O)OC EME00071 [1,0,1,0,0,0|1,0,1]=4 53 B7R0.7 CCOC(=O)CCI T255378 [1,0,1,0,0,0|1,0,1]=4 54 B7R0.7 CCOC(=O)CNC PH000310 [1,0,1,0,0,0|1,0,1]=4 55 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,0,1,0,0,0|1,0,1]=4 56 B7R0.2 CNC(=O)NC(=O)C S411868 [1,0,1,0,0,0|2,0,0]=4 57 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,0,1,0,0,0|0,0,2]=4 58 B7R0.4 C=CCOCC(=O)O CDS023318 [1,0,1,0,0,0|1,0,1]=4 59 B7R0.4 CC(=O)OCCCS S786683 [1,0,1,0,0,0|1,0,1]=4 60 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,0,1,0,0,0|1,0,0]=3 61 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,0,1,0,0,0|2,0,0]=4 62 B7R0.4 CCCCNC(=O)C CDS013581 [1,0,1,0,0,0|1,0,1]=4 63 B7R0.4 CCOCCC(=O)O S448745 [1,0,1,0,0,0|1,0,1]=4 64 B7R0.4 CNCCCC(=O)O PH006886 [1,0,1,0,0,0|1,0,1]=4 65 B7R0.4 COCCCC(=O)O CDS021485 [1,0,1,0,0,0|1,0,1]=4 66 B7R0.4 CSCCCC(=O)O OTV000795 [1,0,1,0,0,0|1,0,1]=4 67 B7R0.4 CSCCOC(=O)C S375721 [1,0,1,0,0,0|1,0,1]=4 68 B7R0.4 N#CCCCC(=O)O CDS007802 [1,0,1,0,0,0|1,0,1]=4 69 B7R0.4 NC(=O)CCCCO S441481 [1,0,1,0,0,0|1,0,1]=4 70 B7R0.4 NCCNCC(=O)O CDS000144 [1,0,1,0,0,0|2,0,0]=4 71 B7R0.4 NCCOCC(=O)O T160229 [1,0,1,0,0,0|2,0,0]=4 72 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [0,1,1,0,0,0|1,0,0]=3 73 B9R0.4 CCCCC(=O)CC(=O)C S839590 [0,1,1,0,0,0|1,0,0]=3 74 B9R0.4 CCCNC(=O)CC(=O)C R466107 [0,1,1,0,0,0|2,0,0]=4 75 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [0,1,1,0,0,0|2,0,0]=4 76 B9R0.5 CCCCNC(=O)OCC S406988 [0,1,1,0,0,0|1,0,1]=4 77 B9R0.5 CCOC(=O)CCCCI S677175 [0,1,1,0,0,0|1,0,1]=4 78 B9R0.5 CCOC(=O)CCCCN CDS023812 [0,1,1,0,0,0|1,0,1]=4 79 B9R0.18 [NH2+](CC)CC(=O)OCC=C R240648 [0,1,1,0,0,0|2,0,0]=4 80 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [0,1,1,0,0,0|1,0,1]=4 81 B9R0.44 CCCC(=O)OC(C)(C)C PH007526 [0,1,1,0,0,0|1,0,1]=4 82 B9R0.2 COCCCCCC(=O)O CBR00492 [0,1,1,0,0,0|0,0,2]=4 83 B9R0.46 COC(=O)CCCCCBr S125334 [0,1,1,0,0,0|1,0,1]=4 84 B9R0.55 NC(=O)CSCCC(=O)O EME00025 [0,1,1,0,0,0|1,0,0]=3 85 B9R0.55 O=C(O)CCSCC(=O)O PH001934 [0,1,1,0,0,0|1,0,0]=3 86 B9R0.55 O=C([O-])CCCCC(=O)[O-] S566012 [0,1,1,0,0,0|0,0,1]=3 87 B9R0.27 CCC(=O)C(C)C(=O)OC S84574 [0,1,1,0,0,0|2,0,0]=4 88 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [1,1,0,0,0,0|1,0,1]=4 89 B9R1.5 O=C1CCCCCC1=O PH003588 [1,1,0,0,0,0|1,0,1]=4 90 B9R1.2 C=CC1CCCC(=O)O1 T220795 [0,1,0,0,1,0|1,0,1]=4 91 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,1,0,0,1,0|1,0,1]=4 92 B9R1.3 CC1=C(CCCC1=O)Cl S884774 [0,1,0,0,1,0|2,0,0]=4 93 B9R1.3 CC1=C(CCCC1=O)O PH001252 [0,1,0,0,1,0|1,0,1]=4 94 B9R1.3 CN1C(=O)CNCC1=O CDS024599 [0,1,0,0,1,0|2,0,0]=4 95 B9R1.3 O=C1CCCC(=O)C1Br PH009749 [0,1,0,0,1,0|1,0,0]=3 96 B9R1.3 O=C1CCCC(=O)N1Br S525502 [0,1,0,0,1,0|1,0,0]=3 97 B9R1.34 N1C(=O)NC(=O)CC1C S533564 [0,1,0,0,1,0|2,0,0]=4 98 B9R1.69 CC1CNC(=O)NC1=O S412295 [0,1,0,0,1,0|2,0,0]=4 99 B9R1.69 O=C1NCC(C(=O)N1)Br S776858 [0,1,0,0,1,0|2,0,0]=4 100 B9R1.15 N#CC1=C(CCCC1)Cl T300225 [0,1,0,0,1,0|2,0,0]=4 101 B9R1.15 NCC1=C(CCCC1)Cl T162965 [0,1,0,0,1,0|2,0,0]=4 102 B9R1.12 CCCCC1=CC=CO1 CDS001204 [0,0,1,1,0,0|2,0,0]=4 103 B9R1.22 CNC1CC(=O)NC1=O PH018276 [0,0,1,1,0,0|2,0,0]=4 104 B9R1.183 CCOC(=O)C1CC1C R425907 [0,0,1,1,0,0|1,0,1]=4 105 B9R1.13 CC(=O)C=C1CCCC1 L170097 [0,0,1,1,0,0|2,0,0]=4 106 B9R1.13 CC(=O)OC1CCCC1 CDS018837 [0,0,1,1,0,0|1,0,1]=4 107 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [0,0,1,1,0,0|2,0,0]=4 108 B9R1.41 CC(=O)N1CCNC1=O R593206 [0,0,1,1,0,0|2,0,0]=4 109 B9R1.41 NC(=O)N1CCCC1=O R100803 [0,0,1,1,0,0|2,0,0]=4 110 B9R1.137 CC(=O)CC(=O)C1CC1 SYX00054 [0,0,1,1,0,0|1,0,0]=3 111 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,0,1,1,0,0|0,0,2]=4 112 B9R1.6 O=C(O)C1CCCOC1 CDS010407 [0,0,1,1,0,0|2,0,0]=4 113 B9R1.37 O=C1OC(=O)C(C1Br)Br L132004 [0,0,1,1,0,0|2,0,0]=4 114 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [1,0,0,1,0,0|1,0,1]=4 115 B9R2.20 O=C1C=CC2C1CC2 T178160 [1,0,0,1,0,0|1,0,0]=3 116 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [1,0,0,1,0,0|1,0,1]=4 117 B9R2.109 O=C1CCCC2C1C2 T179566 [1,0,0,1,0,0|1,0,1]=4 118 B9R2.25 O=C1OC(=O)C2C1O2 S34747 [0,0,0,1,1,0|1,0,0]=3 119 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,1,1,0|0,0,2]=4 120 B11R2.67 O=C1CCC2N1C(=O)CC2 PH000303 [0,0,0,1,0,1|1,0,0]=3 121 B11R2.202 CC1=CC(=O)C2C1CCC2 T289019 [0,0,0,1,0,1|2,0,0]=4 122 B11R2.202 O=C1NC(=O)N2C1CCC2 T327360 [0,0,0,1,0,1|1,0,0]=3 123 B11R2.68 O=C1O[C@H]2C[C@@H]1CC[C@@H]2I PH016401 [0,1,0,1,0,0|1,0,1]=4 124 B11R2.201 O=C1OC(=O)C2CCC1C2 S757330 [0,1,0,1,0,0|0,0,0]=2 125 B7R0.5 CCCC(=C(C)C)C R289469 [0,0,1,0,1,0|2,0,0]=4 126 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,0,1,0,1,0|0,0,2]=4 127 B7R1.3 CC1=CCCNC1 PHB00292 [1,0,0,0,1,0|2,0,0]=4 128 B7R1.3 CC1=CCNCC1 CBR01822 [1,0,0,0,1,0|2,0,0]=4 129 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,0,1,0|1,0,0]=3 130 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,0,1,0|1,0,1]=4 131 B7R1.3 O=C1COCCN1 T160245 [1,0,0,0,1,0|2,0,0]=4 132 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,0,1,0|1,0,0]=3 133 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,0,1,0|2,0,0]=4 134 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,0,1,0|2,0,0]=4 135 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,0,1,0|1,0,0]=3 136 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,0,1,0|1,0,0]=3 137 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,0,2,0|2,0,0]=4 138 B7R1.2 O=C1C=CC(=O)O1 S453374 [0,0,0,0,2,0|0,0,2]=4 139 B7R1.4 CC1=C(CCC1)Br T256854 [0,0,0,0,2,0|2,0,0]=4 140 B9R0.24 CCC(=O)NNC(=O)CC S889598 [0,0,1,0,0,1|1,0,0]=3