0 B8R0.28 CC(=O)CCCC(C)=O AC9369 [0,0,0,0,0,0|1,0,3]=4 1 B8R0.28 CC(=O)CCCN(C)C AC6136 [0,0,0,0,0,0|1,0,3]=4 2 B8R0.28 CC(C)=CCNC(=N)N 42806 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.28 CC(C)C\C=C\C(=O)O 81164 [0,0,0,0,0,0|1,0,2]=3 4 B8R0.28 CC(C)C\C=C\C(N)=O 81121 [0,0,0,0,0,0|1,0,2]=3 5 B8R0.28 CN(C)C\C=C\C(N)=O D73436 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.4 C=C(C)CC\C=C\C T72820 [1,0,0,0,0,0|0,0,3]=4 7 B7R0.4 CC\C=C/CC(=O)O F18341 [1,0,0,0,0,0|1,0,2]=4 8 B7R0.4 COC\C=C\C(=O)O P17072 [1,0,0,0,0,0|2,0,1]=4 9 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50387 [0,1,0,0,0,0|1,0,2]=4 10 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50388 [0,1,0,0,0,0|1,0,2]=4 11 B9R0.7 CC(C)=CC[C@H](N)C(=O)O A50389 [0,1,0,0,0,0|1,0,2]=4 12 B9R1.35 CC(=O)C1=CC=C(Br)N1 C90268 [0,0,0,1,0,0|2,0,0]=3 13 B9R1.35 CC(=O)C1=CC=C(Br)O1 O10305 [0,0,0,1,0,0|2,0,0]=3 14 B9R1.35 CC(=O)C1=CN(C)C=N1 AT21668 [0,0,0,1,0,0|2,0,1]=4 15 B9R1.35 CC(=O)C1=NC(C)=CN1 I10088 [0,0,0,1,0,0|2,0,0]=3 16 B9R1.35 CC(=O)N1C=CC(N)=C1 AC4901 [0,0,0,1,0,0|2,0,1]=4 17 B9R1.35 CC1=CC=C([C@H](C)N)O1 N12562 [0,0,0,1,0,0|1,0,2]=4 18 B9R1.35 CC1=CC=C([C@H](C)N)O1 Y12182 [0,0,0,1,0,0|1,0,2]=4 19 B9R1.35 CN1C=CC(C(=O)Cl)=N1 79491 [0,0,0,1,0,0|3,0,0]=4 20 B9R1.35 CN1CC(C(=O)O)=CO1 F12190 [0,0,0,1,0,0|3,0,0]=4 21 B9R1.35 O=C(Cl)C1=CC=C(Cl)O1 AT17320 [0,0,0,1,0,0|3,0,0]=4 22 B9R1.35 O=C(O)C1=CC=C(Br)N1 O11354 [0,0,0,1,0,0|3,0,0]=4 23 B9R1.35 O=C(O)C1=CC=C(Cl)N1 AT16176 [0,0,0,1,0,0|3,0,0]=4 24 B9R1.66 CC1(C)CC=CC(=O)C1 F12457 [0,0,0,1,0,0|0,0,2]=3 25 B7R0.6 CC(=O)NN=C(C)C C12737 [0,0,0,0,1,0|2,0,0]=3 26 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [0,0,0,0,1,0|2,0,1]=4 27 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 29758 [0,0,0,0,1,0|3,0,0]=4 28 B6R0.4 C=C\C=C/C(=O)O C74528 [2,0,0,0,0,0|1,0,0]=3 29 B6R0.4 C=C\C=C\C(=O)O 35918 [2,0,0,0,0,0|1,0,0]=3 30 B6R0.6 CCO\C=C\C=O F18326 [2,0,0,0,0,0|1,0,1]=4 31 B6R0.6 O=C\C=C\C=C\[O-] 98104 [2,0,0,0,0,0|1,0,0]=3 32 B8R0.7 CCO\C=C\C=[N+](C)C F17982 [1,1,0,0,0,0|1,0,1]=4 33 B8R0.9 COC(=O)\C=C\C(C)C AC9583 [1,1,0,0,0,0|1,0,1]=4 34 B8R1.1 CC1=CN=C(C=O)O1 AT17128 [1,0,0,1,0,0|2,0,0]=4 35 B8R1.4 C[C@H]1CC(=O)C=CO1 F50263 [1,0,0,1,0,0|1,0,1]=4 36 B8R1.7 CC(=O)C1=CN=CO1 F19037 [1,0,0,1,0,0|2,0,0]=4 37 B8R1.7 CC(=O)C1=COC=N1 AT18593 [1,0,0,1,0,0|2,0,0]=4 38 B8R1.34 CC(=O)C=C1CCC1 F20871 [1,0,0,1,0,0|0,0,2]=4 39 B8R1.34 CC(=O)C=C1COC1 CS1989 [1,0,0,1,0,0|1,0,1]=4 40 B10R1.54 CC(=O)NC1=CC=C(Br)S1 27544 [0,0,0,1,0,1|2,0,0]=4 41 B10R1.54 CC(=O)NC1=NC(C)=CN1 72448 [0,0,0,1,0,1|2,0,0]=4 42 B10R1.113 CC(=O)C1=CC(=O)NC=C1 90624 [0,0,0,1,0,1|1,0,1]=4 43 B10R1.113 CC(=O)C1=CN=NC(C)=C1 E71800 [0,0,0,1,0,1|1,0,1]=4 44 B10R1.113 CC(=O)C1=NC(N)=CC=C1 N14723 [0,0,0,1,0,1|2,0,0]=4 45 B10R1.113 CC1=CC=CC(C(C)C)=C1 T71023 [0,0,0,1,0,1|1,0,1]=4 46 B10R1.113 CC1=CC=CC(N(C)C)=N1 N10110 [0,0,0,1,0,1|2,0,0]=4 47 B10R1.113 CC1=NC=CC(C(C)C)=N1 O11252 [0,0,0,1,0,1|1,0,1]=4 48 B10R1.13 CC(=O)C1=CN=C(C)N=C1 32219 [0,1,0,1,0,0|1,0,1]=4 49 B10R1.13 CC(=O)C1=NN=C(C)C=C1 P12332 [0,1,0,1,0,0|1,0,0]=3 50 B10R1.13 CC(C)[C@H]1C=CC(=O)CC1 AT12689 [0,1,0,1,0,0|0,0,2]=4 51 B10R1.13 CC1=NC=C(C(=O)Cl)C=C1 C90488 [0,1,0,1,0,0|1,0,1]=4 52 B10R1.14 CC1=CC=C(C(=O)CO)O1 AC5801 [0,1,0,1,0,0|1,0,0]=3 53 B10R1.14 CC1=CC=C(C(=O)CO)S1 AC3828 [0,1,0,1,0,0|1,0,0]=3 54 B10R1.14 CCC(=O)C1=CC=C(Br)O1 N14292 [0,1,0,1,0,0|2,0,0]=4 55 B10R1.14 CNC(=O)C1=CC=C(N)S1 92880 [0,1,0,1,0,0|2,0,0]=4 56 B10R1.14 COC(=O)C1=CC=C(F)S1 D87046 [0,1,0,1,0,0|2,0,0]=4 57 B10R1.14 COC(=O)C1=CNC(C)=C1 AT21660 [0,1,0,1,0,0|1,0,1]=4 58 B10R1.31 CC(=O)C1=CC=C(C#N)O1 AT17433 [0,1,0,1,0,0|1,0,1]=4 59 B10R1.31 CC(C)C1=CC=C(C=O)O1 F53542 [0,1,0,1,0,0|1,0,1]=4 60 B10R1.31 CCC1=CC=C(C(=O)O)O1 AT17158 [0,1,0,1,0,0|2,0,0]=4 61 B10R1.31 COC1=CC=C(C(=O)O)O1 AT17094 [0,1,0,1,0,0|2,0,0]=4 62 B10R1.31 CSC1=CC=C(C(=O)O)O1 AT17280 [0,1,0,1,0,0|2,0,0]=4 63 B10R1.31 NCC1=CC=C(C(=O)O)O1 AT17184 [0,1,0,1,0,0|2,0,0]=4 64 B10R1.31 NCC1=CC=C(C(=O)O)S1 AT24853 [0,1,0,1,0,0|2,0,0]=4 65 B10R1.194 CC(=O)C1=C(C)N(C)N=C1 71437 [0,1,0,1,0,0|2,0,0]=4 66 B10R1.194 CC1=COC(C(=O)O)=C1C AT17164 [0,1,0,1,0,0|2,0,0]=4 67 B10R1.58 CC(=O)C1=CC(Br)=C(Br)O1 AT15595 [0,1,0,1,0,0|2,0,0]=4 68 B10R1.58 CC1=C(C)SC(C(=O)O)=C1 W10228 [0,1,0,1,0,0|2,0,0]=4 69 B10R1.59 CC(=O)C1=NN(C)C=C1C AT13574 [0,1,0,1,0,0|2,0,0]=4 70 B10R1.59 CC(=O)C1=NN(C)C=C1N W12223 [0,1,0,1,0,0|2,0,0]=4 71 B10R1.59 CC1=CC(C)=C(C(=O)O)O1 AT17163 [0,1,0,1,0,0|2,0,0]=4 72 B10R1.59 CC1=CC(C)=C(C(=O)O)S1 AT16400 [0,1,0,1,0,0|2,0,0]=4 73 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,0,0,0,2,0|2,0,0]=4