0 B15R3.3 C1=CC2=C(C=C1)C3=C(CCNC3)N2 2433 [0,0,0,0,0,0|0,0,0]=0 1 B15R3.3 C1=CC=C2C(=C1)CC3=C2CCCC3 15067 [0,0,0,0,0,0|2,0,0]=2 2 B15R3.3 C1=CC=C2C(=C1)NC3=C2C=CC=C3 9944 [0,0,0,0,0,0|1,0,3]=4 3 B15R3.3 C1=CC=C2C(=C1)NC3=C2C=CN=C3 36212 [0,0,0,0,0,0|2,0,2]=4 4 B15R3.3 C1=CC=C2C(=C1)NC3=C2CCCC3 9948 [0,0,0,0,0,0|1,0,0]=1 5 B15R3.3 C1=CC=C2C(=C1)NC3=C2CCNC3 16189 [0,0,0,0,0,0|2,0,0]=2 6 B16R3.2583 N[C@@H]1CCC2=C(C1)C3=CC=CC=C3N2 11443 [0,1,0,0,0,0|1,0,0]=2 7 B16R3.2583 N[C@H]1CCC2=C(C1)C3=CC=CC=C3N2 11442 [0,1,0,0,0,0|1,0,0]=2 8 B16R3.27838 O=C1CCCC2=C1C3=CC=CC=C3N2 23342 [0,1,0,0,0,0|1,0,1]=3 9 B16R3.27838 O=C1CCCC2=C1C3=CC=CC=C3N2 9542 [0,1,0,0,0,0|1,0,1]=3 10 B14R2.3 [C-]#[N+]CCC1=CNC2=CC=CC=C12 16194 [0,0,1,0,0,0|2,0,1]=4 11 B14R2.6 C1=CC(NC2CCNCC2)=CC=N1 33733 [0,0,1,0,0,0|1,0,2]=4 12 B14R2.6 C1=CC=C(CC2CCNCC2)C=C1 8004 [0,0,1,0,0,0|1,0,2]=4 13 B14R2.6 C1=CC=C(CN2CCNCC2)C=C1 15031 [0,0,1,0,0,0|2,0,1]=4 14 B14R2.6 C1=CC=C(CN2CCNCC2)C=C1 8724 [0,0,1,0,0,0|2,0,1]=4 15 B14R2.6 C1=CN=CC(NC2CCNCC2)=C1 33734 [0,0,1,0,0,0|1,0,2]=4 16 B14R2.67 CCCCC1=CC2=C(C=CC=C2)O1 35334 [0,0,1,0,0,0|2,0,0]=3 17 B14R2.67 CCCCC1=CC2=CC=CC=C2C1 5387 [0,0,1,0,0,0|2,0,0]=3 18 B14R2.517 CC1=C(CCN)C2=CC=CC=C2N1 35834 [0,0,1,0,0,0|2,0,0]=3 19 B16R3.9 C1=CC=C2C(=C1)CCN3CCNCC23 33664 [0,0,0,0,0,1|2,0,1]=4 20 B13R2.1 N#CCC1=CNC2=CC=CC=C12 8120 [1,0,1,0,0,0|1,0,1]=4 21 B13R2.1 NCCC1=CNC2=CC=CC=C12 9449 [1,0,1,0,0,0|1,0,0]=3 22 B13R2.1 NCCC1=NNC2=CC=CC=C21 11854 [1,0,1,0,0,0|2,0,0]=4 23 B13R2.1 O=CCC1=CNC2=CC=CC=C12 26383 [1,0,1,0,0,0|1,0,1]=4 24 B13R2.1 OCCC1=CNC2=CC=CC=C12 15625 [1,0,1,0,0,0|1,0,0]=3 25 B13R2.3 C1=CC=C(C2=CCCCC2)C=C1 1894 [1,0,1,0,0,0|1,0,0]=3 26 B13R2.3 C1=CC=C(C2CCCNC2)C=C1 8017 [1,0,1,0,0,0|0,0,2]=4 27 B13R2.3 C1=CC=C(C2CNCCN2)C=C1 8559 [1,0,1,0,0,0|1,0,1]=4 28 B13R2.3 C1=CC=C(C2CNCCO2)C=C1 22274 [1,0,1,0,0,0|1,0,1]=4 29 B13R2.3 C1=CC=C(C2CNCCO2)C=C1 22275 [1,0,1,0,0,0|1,0,1]=4 30 B13R2.3 C1=CC=C([C@@H]2CNCCO2)C=C1 17558 [1,0,1,0,0,0|1,0,1]=4 31 B13R2.3 C1=CC=C([C@@H]2CNCCO2)C=C1 17560 [1,0,1,0,0,0|1,0,1]=4 32 B13R2.3 C1=CC=C([C@H]2CCCNC2)C=C1 28205 [1,0,1,0,0,0|0,0,2]=4 33 B13R2.3 C1=CC=C([C@H]2CNCCO2)C=C1 17557 [1,0,1,0,0,0|1,0,1]=4 34 B13R2.3 C1=CC=C([C@H]2CNCCO2)C=C1 17559 [1,0,1,0,0,0|1,0,1]=4 35 B13R2.26 CCCC1=CC2=CC=CC=C2C1 5403 [1,0,1,0,0,0|1,0,0]=3 36 B13R2.26 CCCC1=NC2=C(C=CC=C2)N1 21433 [1,0,1,0,0,0|1,0,0]=3 37 B13R2.26 NCCC1=NC2=C(C=CC=C2)N1 35529 [1,0,1,0,0,0|1,0,0]=3 38 B13R2.26 OCCC1=CC2=C(C=CC=C2)S1 12376 [1,0,1,0,0,0|2,0,0]=4 39 B13R2.135 CC1=C(C=O)C2=CC=CC=C2N1 7437 [1,0,1,0,0,0|1,0,1]=4 40 B13R2.135 CCN1C(C)=CC2=CC=CC=C21 25686 [1,0,1,0,0,0|2,0,0]=4 41 B13R2.135 CCN1C(C)=NC2=C1C=CC=C2 7660 [1,0,1,0,0,0|1,0,1]=4 42 B15R2.4 N[C@@H](CO)CC1=CNC2=CC=CC=C12 20662 [0,1,1,0,0,0|2,0,0]=4 43 B15R2.4 N[C@H](CO)CC1=CNC2=CC=CC=C12 19058 [0,1,1,0,0,0|2,0,0]=4 44 B15R2.73 CCOC(=O)C1=CNC2=CC=CC=C21 7352 [0,1,1,0,0,0|1,0,1]=4 45 B15R2.38 O=C1CCCC\C1=C\C2=CC=CC=C2 14548 [0,1,1,0,0,0|2,0,0]=4 46 B15R2.38 O=C1CNCCN1CC2=CC=CC=C2 23103 [0,1,1,0,0,0|2,0,0]=4 47 B15R2.351 CCCCC1=CC2=CC=CC(Cl)=C2C1 5391 [0,1,1,0,0,0|2,0,0]=4 48 B15R2.2203 CCCCCC1=CC2=CC=CC=C2C1 5389 [0,1,1,0,0,0|2,0,0]=4 49 B15R2.993 CC1=C(CC(=O)O)C2=CC=CC=C2N1 7229 [0,1,1,0,0,0|2,0,0]=4 50 B15R2.993 CC1=C(CN(C)C)C2=CC=CC=C2N1 15856 [0,1,1,0,0,0|0,0,0]=2 51 B17R3.31627 CC1=CC2=C(C=C1)NC3=C2CN(C)CC3 16894 [0,2,0,0,0,0|0,0,0]=2 52 B17R3.31627 CC1=CC2=C(C=C1)N[C@@H]3CCN(C)C[C@H]23 11397 [0,2,0,0,0,0|0,0,2]=4 53 B17R3.31713 CN1CC[C@@H]2[C@@H](C1)C3=C(C=CC=C3)N2C 26248 [0,2,0,0,0,0|0,0,2]=4 54 B17R3.4408 CN1C2=C(C=CC=C2)C3=C1CCNC3=O 20610 [0,2,0,0,0,0|0,0,1]=3 55 B17R3.4408 CN1C2=CC=CC=C2C3=C1CCCC3=O 9952 [0,2,0,0,0,0|1,0,1]=4 56 B13R2.15 O=C1CCCN1C2=CC=CC=C2 23691 [0,0,1,0,1,0|2,0,0]=4