0 B16R2.36 CC(=O)NCCC1=CNC2=C1C=CC=C2 S307483 [0,0,0,0,0,0|0,0,0]=0 1 B16R2.36 N1C=C(C2=C1C=CC=C2)CCCN(C)C S361003 [0,0,0,0,0,0|3,0,0]=3 2 B16R2.36 O=C(O)CCCN1C=CC2=CC=CC=C12 PH016794 [0,0,0,0,0,0|4,0,0]=4 3 B17R2.4 C=CC(=O)NCCC1=CNC2=C1C=CC=C2 PH010620 [0,1,0,0,0,0|0,0,1]=2 4 B17R2.4 N1C=C(C2=C1C=CC=C2)CCCC(=O)OC S544671 [0,1,0,0,0,0|1,0,0]=2 5 B17R2.4 NNC(=O)CCCC1=CNC2=CC=CC=C12 PH002225 [0,1,0,0,0,0|2,0,0]=3 6 B17R2.39 CC(=O)NC(C)CC1=CNC2=C1C=CC=C2 R102520 [0,1,0,0,0,0|0,0,0]=1 7 B17R2.877 CC(=O)NCC(O)C1=CNC2=C1C=CC=C2 R645788 [0,1,0,0,0,0|0,0,0]=1 8 B17R2.877 CN(C)CCC(O)C1=CNC2=C1C=CC=C2 PH008877 [0,1,0,0,0,0|3,0,0]=4 9 B17R2.877 O=C(O)CCC(=O)C1=CNC2=C1C=CC=C2 PH011562 [0,1,0,0,0,0|2,0,1]=4 10 B15R1.84 COC1=CC=CC=C1OCCNC(=O)C TMT00409 [0,0,1,0,0,0|2,0,1]=4 11 B15R2.6 NC(=O)CCC1=CNC2=CC=CC=C12 PH000157 [0,0,0,0,1,0|1,0,0]=2 12 B15R2.6 NC(=O)CCN1C=CC2=C1C=CC=C2 S362794 [0,0,0,0,1,0|3,0,0]=4 13 B15R2.6 O=C(O)CCC1CNC2=CC=CC=C12 CDS003058 [0,0,0,0,1,0|1,0,2]=4 14 B15R2.6 O=C(O)CCN1C=CC2=C1C=CC=C2 S540390 [0,0,0,0,1,0|3,0,0]=4 15 B15R2.6 O=C(O)CCN1C=NC2=C1C=CC=C2 CBR02279 [0,0,0,0,1,0|2,0,1]=4 16 B15R2.6 O=C(O)CC[N+]1=CSC2=C1C=CC=C2 S275042 [0,0,0,0,1,0|3,0,0]=4 17 B17R2.5669 O=C(O)CCCC1=CC=C2C=CC=CC2=C1 PH009745 [0,0,0,0,0,1|3,0,0]=4 18 B17R2.291558 CC(=O)N/N=C/C1=CC=CC2=CC=CC=C12 S903256 [0,0,0,0,0,1|2,0,1]=4 19 B14R1.159 CC(=O)NCCOC1=CC=CC=C1Cl R703737 [1,0,1,0,0,0|2,0,0]=4 20 B14R2.3 CNCCN1C=CC2=CC=CC=C12 CBR00703 [2,0,0,0,0,0|2,0,0]=4 21 B14R2.3 [C-]#[N+]CCC1=CNC2=C1C=CC=C2 PH015645 [2,0,0,0,0,0|0,0,2]=4 22 B16R2.12 CC(CC1=CNC2=C1C=CC=C2)C(=O)O CDS002184 [0,1,0,0,1,0|1,0,0]=3 23 B16R2.12 NC(=O)C(N)CC1=CNC2=C1C=CC=C2 CDS022020 [0,1,0,0,1,0|1,0,0]=3 24 B16R2.12 NC(CC1=CNC2=NC=CC=C12)C(=O)O CDS020217 [0,1,0,0,1,0|2,0,0]=4 25 B16R2.520 CC(C)NC(C)C1=CNC2=C1C=CC=C2 PH008209 [0,1,0,0,1,0|1,0,1]=4 26 B16R2.2947 CC(C)(C)NCC1=CNC2=C1C=CC=C2 PH010367 [0,1,0,0,1,0|1,0,1]=4 27 B16R2.4003 CC(=O)N/N=C/1\C(=NC2=C1C=CC=C2)O R350974 [0,1,0,0,1,0|1,0,1]=4 28 B16R2.4003 CC(=O)N/N=C/1\C(=O)NC2=C1C=CC=C2 L146374 [0,1,0,0,1,0|1,0,0]=3 29 B16R2.4003 O=C(O)CCC1C(=O)NC2=CC=CC=C12 CDS010161 [0,1,0,0,1,0|1,0,1]=4 30 B18R2.11 O=C(O)CNC(=O)CC1=CNC2=CC=CC=C12 PH017265 [0,1,0,0,0,1|1,0,1]=4 31 B18R2.6153 CC(=O)N/N=C/C1=CC2=C(C=CC=C2)NC1=O R115614 [0,1,0,0,0,1|1,0,1]=4 32 B18R2.9469 COC(=O)CCCC1=CC2=C(C=CC=C2)C=C1 S664650 [0,1,0,0,0,1|2,0,0]=4 33 B18R2.1 CC(CC1=CNC2=C1C=CC=C2)NC(=O)CN R102539 [0,2,0,0,0,0|0,0,0]=2 34 B18R2.10039 CNC(=O)CCC(=O)C1=CNC2=C1C=CC=C2 PH009120 [0,2,0,0,0,0|1,0,1]=4 35 B16R3.1722 C1=CC2=C(C=C1)C3=C(N2)CCNCC3 PH009891 [1,0,0,1,0,0|0,0,1]=3 36 B16R3.1722 C1=CC2=C(C=C1)C3=C(N2)CNCCC3 PH008949 [1,0,0,1,0,0|2,0,0]=4 37 B16R3.3329 O=C1CCCC2=C1NC3=C2C=CC=C3 PH004199 [1,0,0,1,0,0|1,0,0]=3 38 B16R3.27932 O=C1NCCN2C=CC3=CC=CC1=C23 PH004287 [1,0,0,1,0,0|2,0,0]=4 39 B16R3.17569 O=C1CCC2=CNC3=CC=CC(=C23)N1 PH008981 [0,0,0,1,1,0|1,0,0]=3 40 B18R3.117422 CC(C)C1NCCC2=C1NC3=CC=CC=C23 CDS020850 [0,0,0,1,0,1|1,0,1]=4 41 B18R3.117422 O=C(O)C1CCCC2=C1NC3=CC=CC=C23 CBR01286 [0,0,0,1,0,1|2,0,0]=4 42 B18R3.115974 CC(=O)OC1CC2=CC=CC3=C2C1=CC=C3 TMT00628 [0,0,0,1,0,1|2,0,0]=4 43 B14R1.96 COC1=C(C=CC=C1)CCNC(=O)C R269107 [0,0,1,0,1,0|1,0,1]=4 44 B14R1.422 CC(=O)N/N=C/C=C/C1=CC=CC=C1 R711543 [0,0,1,0,1,0|1,0,1]=4 45 B14R1.160 CC(=O)NNC(=O)C1=CC=CC=C1N R590290 [0,0,1,0,1,0|2,0,0]=4 46 B14R2.2 CC(=O)NC1=COC2=C1C=CC=C2 TMT00440 [0,0,0,0,2,0|1,0,0]=3 47 B14R2.2 O=C([O-])CC1=CNC2=C1C=CC=C2 R465216 [0,0,0,0,2,0|1,0,0]=3 48 B18R2.9909 CC(=O)NCCOC1=CC2=CC=CC=C2C=C1 R415677 [0,0,0,0,0,2|1,0,0]=3 49 B18R2.556536 CC(=O)NCCOC1=CC=CC2=C1N=CC=C2 R414220 [0,0,0,0,0,2|2,0,0]=4 50 B18R2.556536 CC(=O)NCCOC1=CC=CC2=CC=CC=C12 R415669 [0,0,0,0,0,2|1,0,0]=3 51 B13R2.1 NCCC1=CNC2=C1C=CC=C2 R162698 [3,0,0,0,0,0|0,0,0]=3 52 B15R2.377 O=C(O)CC1=CNC2=C1C=CC(=C2)Cl CDS023042 [0,1,0,0,2,0|1,0,0]=4 53 B15R2.377 O=C(O)CC1=CNC2=C1C=CC(=C2)F CDS008881 [0,1,0,0,2,0|1,0,0]=4 54 B15R2.993 CC(=O)NC1C(=O)NC2=C1C=CC=C2 R462306 [0,1,0,0,2,0|0,0,1]=4 55 B15R2.9410 N1C=C(C2=C1C=CC(=C2)C)CC(=O)N S366080 [0,1,0,0,2,0|1,0,0]=4 56 B15R2.53147 CC(=O)OC1=CN(C2=C1C=CC=C2)C R397520 [0,1,0,0,2,0|1,0,0]=4 57 B17R2.3450 N[C@@H](CC1=CNC2=C1C=CC(=C2)F)C(=O)O CDS025181 [0,2,0,0,1,0|1,0,0]=4 58 B19R2.1645485 COC1=CC2=C(C=C1)NC=C2CCNC(=O)CCl R646105 [0,3,0,0,0,0|0,0,0]=3 59 B19R2.8892 CC(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)O S294470 [0,3,0,0,0,0|0,0,0]=3 60 B19R2.8892 CC(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)O S777455 [0,3,0,0,0,0|0,0,0]=3 61 B19R2.8892 [C@H](CC1=CNC2=C1C=CC=C2)(NC(=O)C)C(=O)N S776009 [0,3,0,0,0,0|0,0,0]=3 62 B15R2.627 C=C1C2=C(C=CC=C2)CCN1C(=O)C T303593 [0,0,1,1,1,0|1,0,0]=4 63 B15R3.3 C1=CC2=C(C=C1)C3=C(N2)CCNC3 CBR00326 [2,0,0,1,0,0|0,0,1]=4 64 B17R3.633 COC1=NCCC2=C1NC3=C2C=CC=C3 PH007883 [1,1,0,1,0,0|0,0,1]=4 65 B17R3.5121 O=C1NCCCC2=C1NC3=C2C=CC=C3 PH007549 [1,1,0,1,0,0|0,0,0]=3 66 B17R3.51120 N1C2=C(C=CC=C2C)C3=C1C(=O)NCC3 S432865 [1,1,0,1,0,0|0,0,0]=3 67 B17R3.51120 N1C2=C(C=CC=C2Cl)C3=C1C(=O)NCC3 S433268 [1,1,0,1,0,0|0,0,0]=3 68 B17R3.31653 BrC1=CC=C2NC3=C(C2=C1)CCNCC3 PH018978 [1,1,0,1,0,0|0,0,1]=4 69 B17R3.284867 CC1=CC2=C(C=C1)NC3=C2CCNC3=O PH010717 [1,1,0,1,0,0|0,0,0]=3 70 B17R3.284867 CC1=CC=C2NC3=C(C2=C1)CCCC3=O TMT00335 [1,1,0,1,0,0|1,0,0]=4 71 B17R3.284867 O=C1CCCC2=C1NC3=C2C=C(C=C3)Br CDS020822 [1,1,0,1,0,0|1,0,0]=4 72 B19R3.667259 CC1(NCCC2=C1NC3=CC=CC=C23)C(=O)O CDS002614 [0,1,0,1,0,1|1,0,0]=4 73 B13R1.45 CC(=O)CCC(=O)C1=CC=CC=C1 PH010963 [1,0,1,0,1,0|1,0,0]=4 74 B13R2.72 CC(=O)C1=NNC2=CC=CC=C12 CDS005905 [0,0,0,0,3,0|1,0,0]=4