0 B12R1.489 CC1=NC=C(N1CCCl)N(=O)=O MCULE-5653770184 [0,0,0,0,0,0|1,0,2]=3 1 B12R1.489 CC1=NC=C(N1CCCl)N(=O)=O MCULE-7107030987 [0,0,0,0,0,0|1,0,2]=3 2 B12R1.489 CC1=NC=C(N1CCI)N(=O)=O MCULE-6769179416 [0,0,0,0,0,0|1,0,2]=3 3 B12R1.489 CC1=NC=C(N1CCN)N(=O)=O MCULE-6907760313 [0,0,0,0,0,0|1,0,2]=3 4 B12R1.489 CC1=NC=C(N1CCO)N(=O)=O MCULE-6891596695 [0,0,0,0,0,0|0,0,2]=2 5 B12R1.489 CCCN1C(=CN=C1C)N(=O)=O MCULE-1690816369 [0,0,0,0,0,0|1,0,2]=3 6 B11R1.64 CC1=NC=C(N1CO)N(=O)=O MCULE-3953131132 [1,0,0,0,0,0|0,0,2]=3 7 B11R1.64 CCN1C(=CN=C1Br)C(=O)O MCULE-1992772024 [1,0,0,0,0,0|2,0,1]=4 8 B11R1.64 CCN1C(=CN=C1Br)C(=O)[O-] MCULE-9287911844 [1,0,0,0,0,0|2,0,0]=3 9 B11R1.64 CCN1C(=CN=C1O)C(=O)O MCULE-5342660844 [1,0,0,0,0,0|2,0,1]=4 10 B11R1.193 CCCN1C=NC=C1C(=O)O MCULE-8762302533 [1,0,0,0,0,0|2,0,1]=4 11 B11R1.193 O=C(O)C1=CN=CN1CCF MCULE-7404055575 [1,0,0,0,0,0|2,0,1]=4 12 B11R1.193 O=N(=O)C1=CN=CN1CCO MCULE-7833038932 [1,0,0,0,0,0|0,0,2]=3 13 B13R1.1814 CC1=NC=C(N1C(C)CO)N(=O)=O MCULE-9830261617 [0,1,0,0,0,0|0,0,2]=3 14 B13R1.3386 CC1=NC=C(N1CCCO)N(=O)=O MCULE-3309199284 [0,1,0,0,0,0|0,0,2]=3 15 B13R1.3386 CC1=NC=C(N1CCCO)N(=O)=O MCULE-7090949054 [0,1,0,0,0,0|0,0,2]=3 16 B13R1.3496 CC1=NC=C(N1CC(=O)O)N(=O)=O MCULE-5306898896 [0,1,0,0,0,0|0,0,3]=4 17 B13R1.3496 CC1=NC=C(N1CC(C)O)N(=O)=O MCULE-8220679702 [0,1,0,0,0,0|0,0,2]=3 18 B13R1.3900 O=N(=O)C1=CN=C(N1CCO)CO MCULE-9442110045 [0,1,0,0,0,0|0,0,2]=3 19 B13R2.72 O=C(Cl)C1=CN=C2N1CCCC2 MCULE-1542008883 [0,0,0,1,0,0|3,0,0]=4 20 B13R2.72 O=C(O)C1=CN=C2N1CCCC2 MCULE-4419002474 [0,0,0,1,0,0|2,0,1]=4 21 B13R2.72 O=C(O)C1=CN=C2N1CCCC2 MCULE-4996718243 [0,0,0,1,0,0|2,0,1]=4 22 B13R2.72 O=C(O)C1=CN=C2N1CCOC2 MCULE-2427586072 [0,0,0,1,0,0|1,0,1]=3 23 B13R2.72 O=C(O)C1=CN=C2N1CCOC2 MCULE-6993260694 [0,0,0,1,0,0|1,0,1]=3 24 B13R2.72 O=C([O-])C1=NN=C2N1CCCC2 MCULE-2330500382 [0,0,0,1,0,0|3,0,0]=4 25 B13R2.72 O=C([O-])C1=NN=C2N1CCCC2 MCULE-8264980991 [0,0,0,1,0,0|3,0,0]=4 26 B13R2.72 O=C([O-])C1=NN=C2N1CCNC2 MCULE-7805273746 [0,0,0,1,0,0|3,0,0]=4 27 B10R1.39 CCN1C=NC=C1C(=O)O MCULE-3950331627 [2,0,0,0,0,0|1,0,1]=4 28 B10R1.39 CCN1C=NC=C1C(=O)O MCULE-9319904210 [2,0,0,0,0,0|1,0,1]=4 29 B10R1.39 CCN1C=NC=C1N(=O)=O MCULE-4583634910 [2,0,0,0,0,0|0,0,2]=4 30 B10R1.194 CC1=NC=C(N1C)C(=O)O MCULE-6538495729 [2,0,0,0,0,0|1,0,1]=4 31 B10R1.194 CC1=NC=C(N1C)C(=O)O MCULE-9483806880 [2,0,0,0,0,0|1,0,1]=4 32 B10R1.194 CC1=NC=C(N1C)N(=O)=O MCULE-7577683694 [2,0,0,0,0,0|0,0,2]=4 33 B10R1.257 CCN1C(=CC=C1C=O)C MCULE-3556747192 [2,0,0,0,0,0|2,0,0]=4 34 B10R1.5 CCCN1C=NC=C1C=O MCULE-5550555612 [2,0,0,0,0,0|2,0,0]=4 35 B10R1.187 CC1=CC=C(N1CCO)C MCULE-2594283676 [2,0,0,0,0,0|2,0,0]=4 36 B10R1.187 CC1=CN=C(N1CCN)C MCULE-5791203418 [2,0,0,0,0,0|2,0,0]=4 37 B10R1.187 CC1=CN=C(N1CCN)C MCULE-7464923784 [2,0,0,0,0,0|2,0,0]=4 38 B10R1.187 CC1=NC=C(N1CCO)N MCULE-4322202740 [2,0,0,0,0,0|0,0,1]=3 39 B10R1.187 CC1=NC=C(N1CCO)N MCULE-7332206599 [2,0,0,0,0,0|0,0,1]=3 40 B10R1.187 CC1=NNC(=O)C1CCO MCULE-4385818830 [2,0,0,0,0,0|2,0,0]=4 41 B10R1.187 O=C1C=CC(=O)N1CCO MCULE-4825864501 [2,0,0,0,0,0|2,0,0]=4 42 B12R1.498 CC(=O)C1=CN=C(N1C(C)C)C MCULE-3968623723 [1,1,0,0,0,0|2,0,0]=4 43 B12R1.697 CCN1C(=CN=C1C)S(=O)(=O)Cl MCULE-5588275914 [1,1,0,0,0,0|1,0,1]=4 44 B12R1.386 COCCN1C=NC=C1C(=O)O MCULE-4618320367 [1,1,0,0,0,0|1,0,1]=4 45 B14R1.4447 CC1=NC=C(N1CCC(=O)O)N(=O)=O MCULE-6793215041 [0,2,0,0,0,0|0,0,2]=4 46 B14R1.10175 CC1=NC=C(N1CC(O)CCl)N(=O)=O MCULE-7000574302 [0,2,0,0,0,0|0,0,2]=4 47 B14R1.10175 CC1=NC=C(N1CC(O)CO)N(=O)=O MCULE-8806354681 [0,2,0,0,0,0|0,0,2]=4 48 B14R1.10175 CC1=NC=C(N1C[C@H](O)CCl)[N+](=O)[O-] MCULE-1264279536 [0,2,0,0,0,0|0,0,0]=2 49 B14R1.10175 CC1=NC=C(N1C[C@H](O)CCl)[N+](=O)[O-] MCULE-1637201451 [0,2,0,0,0,0|0,0,0]=2 50 B12R2.1362 O=C(Cl)C1=CN=C2N1CCC2 MCULE-7592559630 [1,0,0,1,0,0|2,0,0]=4 51 B12R2.1362 O=C(O)C1=CN=C2N1CCC2 MCULE-4651678639 [1,0,0,1,0,0|1,0,1]=4 52 B12R2.1362 O=C(O)C1=CN=C2N1CCC2 MCULE-5858587046 [1,0,0,1,0,0|1,0,1]=4 53 B12R2.1 NCC1=CN=C2N1CCOC2 MCULE-2189647737 [1,0,0,1,0,0|2,0,0]=4 54 B12R2.1 NCC1=CN=C2N1CCOC2 MCULE-8362745431 [1,0,0,1,0,0|2,0,0]=4 55 B12R2.1 O=CC1=CN=C2N1CCCC2 MCULE-9434629053 [1,0,0,1,0,0|2,0,0]=4 56 B12R2.1 O=CC1=CN=C2N1CCOC2 MCULE-5830802791 [1,0,0,1,0,0|1,0,0]=3 57 B12R2.1 O=CC1=CN=C2N1CCSC2 MCULE-4325028425 [1,0,0,1,0,0|1,1,0]=4 58 B12R2.1 OCC1=CN=C2N1CCOC2 MCULE-1683239838 [1,0,0,1,0,0|1,0,1]=4 59 B14R2.642 O=C(O)C1=C(N=C2N1CCOC2)Br MCULE-2234967143 [0,1,0,1,0,0|1,0,1]=4 60 B12R1.274 CC1=CC(=NN1CCO)C(=O)O MCULE-3007204407 [0,0,0,0,1,1|1,0,1]=4 61 B12R1.274 CC1=CC(=NN1CCO)N(=O)=O MCULE-9909684208 [0,0,0,0,1,1|0,0,2]=4 62 B12R1.274 CC1=NC(=CN1CCO)N(=O)=O MCULE-5500086053 [0,0,0,0,1,1|0,0,2]=4