0 B11R1.77 CC(=O)CC(=O)C1CCCO1 3355384 [0,0,0,0,0,0|0,0,4]=4 1 B10R1.11 N#CCC(=O)C1=CC=CN1 8513173 [1,0,0,0,0,0|2,0,1]=4 2 B10R1.11 N#CCC(=O)C1=CC=CS1 7020640009 [1,0,0,0,0,0|1,1,1]=4 3 B10R1.66 O=C(Cl)\C=C\C1=CC=CO1 1375271 [1,0,0,0,0,0|1,0,1]=3 4 B10R1.66 O=C(O)CCC1=CC=CN1 4668011 [1,0,0,0,0,0|2,0,1]=4 5 B10R1.66 O=C(O)CCC1=CC=CO1 7118560814 [1,0,0,0,0,0|1,0,1]=3 6 B10R1.66 O=C(O)CCC1=CC=CS1 7020400395 [1,0,0,0,0,0|1,1,1]=4 7 B10R1.66 O=C(O)\C=C\C1=CC=CN1 3666577 [1,0,0,0,0,0|2,0,1]=4 8 B10R1.66 O=C(O)\C=C\C1=CC=CS1 7214931917 [1,0,0,0,0,0|1,1,1]=4 9 B10R1.66 O=[N+]([O-])\C=C\C1=CC=CO1 4802615 [1,0,0,0,0,0|2,0,1]=4 10 B12R1.54 CC(=O)CCC(=O)C1=CC=CS1 1368211 [0,0,0,0,0,1|0,1,0]=2 11 B12R1.54 CN(C)\C=C\C(=O)C1=CC=CO1 3462645 [0,0,0,0,0,1|2,0,1]=4 12 B12R1.54 O=C(O)CCC(=O)C1=CC=CS1 1043509 [0,0,0,0,0,1|1,1,0]=3 13 B12R1.107 CC(=O)CC(=O)C1=CC=CC=C1 1902541 [0,0,0,0,0,1|1,0,0]=2 14 B12R1.107 CC(=O)\C=C(/[OH2+])C1=CC=CC=C1 7015160012 [0,0,0,0,0,1|1,0,2]=4 15 B12R1.107 CC(C)CC(=O)C1=CC=CC=C1 1367105 [0,0,0,0,0,1|2,0,1]=4 16 B12R1.107 O=C(C[N+](=O)[O-])C1=CC=CC=C1 11639257 [0,0,0,0,0,1|3,0,0]=4 17 B9R0.4 C=CCOC(=O)CC(C)=O 2827721 [1,0,1,0,0,0|0,0,1]=3 18 B9R1.11 CCC(=O)C1=CC=CS1 1043815 [2,0,0,0,0,0|0,1,0]=3 19 B9R1.11 COC(=O)C1=CC=CN1 6300636 [2,0,0,0,0,0|2,0,0]=4 20 B9R1.11 COC(=O)C1=CC=CO1 2826302 [2,0,0,0,0,0|1,0,0]=3 21 B9R1.11 COC(=O)C1=CC=NO1 6902354 [2,0,0,0,0,0|2,0,0]=4 22 B9R1.11 NNC(=O)C1=CC=CO1 7113240459 [2,0,0,0,0,0|2,0,0]=4 23 B9R1.11 O=C(CCl)C1=CC=CS1 1313194 [2,0,0,0,0,0|1,1,0]=4 24 B9R1.11 O=C(CO)C1=CC=CO1 2826306 [2,0,0,0,0,0|0,0,1]=3 25 B9R1.12 O=C\C=C\C1=CC=CN1 3664900 [2,0,0,0,0,0|1,0,1]=4 26 B9R1.12 O=C\C=C\C1=CC=CO1 1901715 [2,0,0,0,0,0|0,0,1]=3 27 B11R1.15 CC1=CC=C(C(=O)CC#N)O1 1778853 [1,1,0,0,0,0|1,0,1]=4 28 B11R1.29 CCCCC(=O)C1=CC=CS1 1500473 [1,1,0,0,0,0|0,1,1]=4 29 B11R1.25 COC(=O)\C=C\C1=CC=CS1 5917968 [1,1,0,0,0,0|0,1,1]=4 30 B11R1.25 O=C(CCl)NCC1=CC=CO1 1032209 [1,1,0,0,0,0|1,0,1]=4 31 B13R1.129 O=C(O)CCC(=O)C1=CC=C(Cl)S1 1501697 [0,1,0,0,0,1|1,1,0]=4 32 B13R1.162 COC(=O)CNC(=O)C1=CC=CN1 2924523 [0,1,0,0,0,1|1,0,0]=3 33 B13R1.340 O=C(O)CC(Br)C(=O)C1=CC=CS1 1570074 [0,1,0,0,0,1|1,1,0]=4 34 B13R1.11 COC(=O)CC(=O)C1=CC=CC=C1 1781365 [0,1,0,0,0,1|1,0,0]=3 35 B13R1.11 COC(=O)CC(=O)C1=CC=NC=C1 2471798 [0,1,0,0,0,1|1,0,0]=3 36 B13R1.132 CC(=O)CC(=O)C1=CC=C(Cl)C=C1 1905823 [0,1,0,0,0,1|1,0,0]=3 37 B13R1.347 CC(=O)CS(=O)(=O)C1=CC=CC=C1 7119720065 [0,1,0,0,0,1|2,0,0]=4 38 B11R1.156 CC(=O)C1=C(O)C=CC=C1O 6849562 [0,0,1,1,0,0|0,0,2]=4 39 B11R1.157 CC(=O)CC1=CC(C)=CC=C1 1056056 [0,0,1,1,0,0|2,0,0]=4 40 B11R1.157 CC(=O)NC1=CC=CC(O)=C1 1014712 [0,0,1,1,0,0|2,0,0]=4 41 B11R1.86 CC(=O)NC1=C(O)C=CC=C1 2829216 [0,0,1,1,0,0|2,0,0]=4 42 B9R1.13 NC(=O)CC1=CC=CS1 1375218 [1,0,0,0,1,0|1,1,0]=4 43 B9R1.13 O=C(Cl)CC1=CC=CS1 1051727 [1,0,0,0,1,0|1,1,0]=4 44 B9R1.13 O=C(O)CC1=CC=CO1 1287105 [1,0,0,0,1,0|1,0,0]=3 45 B9R1.13 O=C(O)CC1=CC=CS1 1287112 [1,0,0,0,1,0|1,1,0]=4 46 B11R1.91 CC(=O)CCC1=CC=CC=C1 1043589 [1,0,0,0,0,1|1,0,1]=4 47 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 2129779 [1,0,0,0,0,1|1,0,1]=4 48 B13R1.45 CC(=O)CCC(=O)C1=CC=CC=N1 1367727 [0,0,0,0,0,2|1,0,0]=3 49 B13R1.45 CC(=O)CCC(=O)C1=CC=CN=C1 1367728 [0,0,0,0,0,2|1,0,0]=3 50 B13R1.45 CC(=O)CCC(=O)C1=CC=NC=C1 1367729 [0,0,0,0,0,2|1,0,0]=3 51 B13R1.45 O=C(O)CCC(=O)C1=CC=CC=C1 1043510 [0,0,0,0,0,2|2,0,0]=4 52 B13R1.45 O=C(O)CCC(=O)C1=CC=CN=C1 1781557 [0,0,0,0,0,2|2,0,0]=4 53 B13R1.45 O=C(O)CNC(=O)C1=CC=CC=C1 1045437 [0,0,0,0,0,2|2,0,0]=4 54 B13R1.45 O=C(O)CNC(=O)C1=CC=CN=C1 1045468 [0,0,0,0,0,2|2,0,0]=4 55 B13R1.45 O=C(O)CNC(=O)C1=NC=CN=C1 1375472 [0,0,0,0,0,2|2,0,0]=4 56 B13R1.342 O=C(O)CCCC(=O)C1=CC=CS1 1043528 [0,0,0,0,0,2|1,1,0]=4 57 B13R1.348 CC(=O)CC(=O)NC1=CC=CC=C1 2848234 [0,0,0,0,0,2|1,0,0]=3