0 B14R2.3 C#CCNC1CCC2=C1C=CC=C2 Z425484918 [0,0,0,0,0,0|0,0,0]=0 1 B14R2.3 C#CCN[C@@H]1CCC2=C1C=CC=C2 Z1820079046 [0,0,0,0,0,0|0,0,0]=0 2 B14R2.3 C=CCNC1CCC2=C1C=CC=C2 Z3219822423 [0,0,0,0,0,0|0,0,2]=2 3 B14R2.3 CCCNC1CCC2=C1C=CC=C2 Z316257262 [0,0,0,0,0,0|0,0,2]=2 4 B14R2.3 NCCCN1CCC2=C1C=CC=C2 Z271005912 [0,0,0,0,0,0|3,0,1]=4 5 B14R2.3 OCCNC1CCC2=C1C=CC=C2 Z372861282 [0,0,0,0,0,0|1,0,1]=2 6 B13R2.1 C#CCN1C=CC2=C1C=CC=C2 Z1069284234 [1,0,0,0,0,0|1,0,2]=4 7 B13R2.1 C#CCN1C=NC2=C1C=CC=C2 Z54955567 [1,0,0,0,0,0|2,0,1]=4 8 B13R2.1 C#CCN1CCC2=C1C=CC=C2 Z103730710 [1,0,0,0,0,0|1,0,0]=2 9 B13R2.1 CCNC1CCC2=C1C=CC=C2 Z812517138 [1,0,0,0,0,0|0,0,1]=2 10 B13R2.1 CCNC1COC2=C1C=CC=C2 Z425810960 [1,0,0,0,0,0|1,0,1]=3 11 B13R2.1 N#CCC1COC2=C1C=CC=C2 Z1316805889 [1,0,0,0,0,0|2,0,0]=3 12 B13R2.1 N#CCN1CCC2=C1C=CC=C2 Z168916686 [1,0,0,0,0,0|2,0,0]=3 13 B13R2.1 NCCN1CCC2=C1C=CC=C2 Z594038402 [1,0,0,0,0,0|2,0,1]=4 14 B13R2.1 OCCN1CCC2=C1C=CC=C2 Z425793930 [1,0,0,0,0,0|2,0,1]=4 15 B15R2.4 C=CC(=O)NC1CCC2=C1C=CC=C2 Z445136146 [0,1,0,0,0,0|0,0,3]=4 16 B15R2.4 C=CC(=O)N[C@@H]1CCC2=C1C=CC=C2 Z2738282639 [0,1,0,0,0,0|0,0,3]=4 17 B15R2.4 CCC(=O)NC1CCC2=C1C=CC=C2 Z195313604 [0,1,0,0,0,0|0,0,3]=4 18 B15R2.5 OCCCNC1CCC2=C1C=CC=C2 Z196019740 [0,1,0,0,0,0|0,0,2]=3 19 B15R2.6 C=C(Cl)CNC1CCC2=C1C=CC=C2 Z600439960 [0,1,0,0,0,0|0,0,2]=3 20 B15R2.6 O=C(O)CCC1CCC2=C1C=CC=C2 Z1262511684 [0,1,0,0,0,0|2,0,1]=4 21 B15R2.1385 OCCNC1CCC2=C1C=CC(=C2)Br Z756048886 [0,1,0,0,0,0|1,0,1]=3 22 B13R1.26 CCC(OCCO)C1=CC=CC=C1 Z1896226330 [0,0,1,0,0,0|2,0,1]=4 23 B13R1.26 CCCNC(CC)C1=CC=CC=C1 Z316257194 [0,0,1,0,0,0|0,0,2]=3 24 B13R1.84 COC1=C(C=CC=C1)CNCCO Z90504596 [0,0,1,0,0,0|2,0,1]=4 25 B13R1.674 C#CCNC(=O)C1=C(C=CC=C1)C Z52404273 [0,0,1,0,0,0|1,0,1]=3 26 B13R1.674 C#CCNC(=O)C1=C(C=CC=C1)Cl Z52403781 [0,0,1,0,0,0|2,0,1]=4 27 B13R1.674 C#CCNC(=O)C1=C(C=CC=C1)F Z52403990 [0,0,1,0,0,0|2,0,1]=4 28 B13R1.674 C#CCNC(=O)C1=C(C=CC=C1)N Z94602256 [0,0,1,0,0,0|2,0,1]=4 29 B13R1.674 C#CCNC(=O)C1=C(C=CC=C1)O Z246935860 [0,0,1,0,0,0|2,0,1]=4 30 B13R1.674 CCCNC(C)C1=C(C=CC=C1)Br Z316257250 [0,0,1,0,0,0|1,0,2]=4 31 B15R3.36 NCC1CC12CCC3=C2C=CC=C3 Z1404660421 [0,0,0,1,0,0|2,0,1]=4 32 B15R3.1737 C1=CC2=C(C=C1)C(CC2)NC3CC3 Z239624876 [0,0,0,1,0,0|0,0,2]=3 33 B15R3.1738 C1=CC2=C(C=C1)C3(CCNC3)CC2 Z979421326 [0,0,0,1,0,0|2,0,1]=4 34 B15R2.352 CCCNC1CCC2=C(C1)C=CC=C2 Z802671674 [0,0,0,0,0,1|0,0,2]=3 35 B15R2.18471 C#CCNC1=C2C=CC=CC2=CC=C1 Z267203506 [0,0,0,0,0,1|0,0,3]=4 36 B15R2.18471 C#CCNC1CCCC2=C1C=CC=C2 Z802671490 [0,0,0,0,0,1|0,0,0]=1 37 B15R2.18471 N#CCCN1CCCC2=C1C=CC=C2 Z57070214 [0,0,0,0,0,1|3,0,0]=4 38 B15R2.18471 OCCNC1CCCC2=C1C=CC=C2 Z372860772 [0,0,0,0,0,1|1,0,1]=3 39 B12R1.3 C#CCC(NC)C1=CC=CC=C1 Z1815149215 [1,0,1,0,0,0|1,0,0]=3 40 B12R1.3 CCNC(CC)C1=CC=CC=C1 Z316386730 [1,0,1,0,0,0|0,0,1]=3 41 B12R1.3 CCNC(CC)C1=CC=NC=C1 Z513800576 [1,0,1,0,0,0|1,0,1]=4 42 B12R1.30 C#CCNC(=O)C1=CC=CC=C1 Z52404005 [1,0,1,0,0,0|1,0,1]=4 43 B12R1.30 CCCNC(C)C1=CC=CC=C1 Z57397067 [1,0,1,0,0,0|0,0,2]=4 44 B12R1.30 C[C@H](NCCO)C1=CC=CC=C1 Z1079131628 [1,0,1,0,0,0|1,0,1]=4 45 B12R1.8 C#CCNOCC1=CC=CC=C1 Z1251328742 [1,0,1,0,0,0|1,0,0]=3 46 B12R1.8 C=CCNCCC1=CC=CC=C1 Z90513756 [1,0,1,0,0,0|0,0,2]=4 47 B12R1.8 CCCNCCC1=CC=CC=C1 Z90518163 [1,0,1,0,0,0|0,0,2]=4 48 B12R1.8 CNCCCCC1=CC=CC=C1 Z385446848 [1,0,1,0,0,0|1,0,1]=4 49 B12R1.8 N#CCCOCC1=CC=CC=C1 Z317037710 [1,0,1,0,0,0|2,0,0]=4 50 B12R1.8 NCCCCCC1=CC=CC=C1 Z820118542 [1,0,1,0,0,0|1,0,1]=4 51 B12R1.8 OCCNCCC1=CC=CC=C1 Z90504498 [1,0,1,0,0,0|1,0,1]=4 52 B12R1.121 C#CCOC1=C(C=CC=C1)CN Z1266854913 [1,0,1,0,0,0|2,0,0]=4 53 B12R1.121 C#CCOC1=C(C=CC=C1)OC Z54471924 [1,0,1,0,0,0|2,0,0]=4 54 B12R1.121 C#CCSC1=C(C=CC=C1)OC Z804946238 [1,0,1,0,0,0|2,0,0]=4 55 B12R1.267 C#CCNCC1=C(C=CC=C1)Cl Z1705787112 [1,0,1,0,0,0|1,0,0]=3 56 B12R1.267 C#CCNCC1=C(C=CC=N1)C Z1123707086 [1,0,1,0,0,0|1,0,0]=3 57 B12R1.267 CC1=C(C=CC=C1)CSCC#N Z17108796 [1,0,1,0,0,0|2,0,0]=4 58 B12R2.1 CCC1NCC2=C1C=CC=C2 Z2937794220 [2,0,0,0,0,0|1,0,1]=4 59 B12R2.1 CNC1CCC2=C1C=CC=C2 Z239628830 [2,0,0,0,0,0|0,0,0]=2 60 B12R2.1 N#CC1CCC2=C1C=CC=C2 Z415654704 [2,0,0,0,0,0|1,0,0]=3 61 B12R2.1 N#CC1CSC2=C1C=CC=C2 Z1316762142 [2,0,0,0,0,0|2,0,0]=4 62 B12R2.1 NCC1CCC2=C1C=CC=C2 Z415654944 [2,0,0,0,0,0|1,0,0]=3 63 B12R2.1 NCC1CCC2=C1N=CC=C2 Z2489361097 [2,0,0,0,0,0|2,0,0]=4 64 B12R2.1 NCC1COC2=C1C=CC=C2 Z1197877490 [2,0,0,0,0,0|2,0,0]=4 65 B12R2.1 NCC1CSC2=C1C=CC=C2 Z1316760731 [2,0,0,0,0,0|2,0,0]=4 66 B12R2.1 NCC1OCC2=C1C=CC=C2 Z2310708138 [2,0,0,0,0,0|2,0,0]=4 67 B12R2.1 O=CC1CCC2=C1C=CC=C2 Z1070003774 [2,0,0,0,0,0|1,0,1]=4 68 B12R2.1 OCC1CCC2=C1C=CC=C2 Z1148209594 [2,0,0,0,0,0|1,0,0]=3 69 B12R2.1 OCC1CNC2=C1C=CC=C2 Z2213893407 [2,0,0,0,0,0|2,0,0]=4 70 B12R2.1 OCC1CSC2=C1C=CC=C2 Z1316761281 [2,0,0,0,0,0|2,0,0]=4 71 B14R1.21 C#CCNC(CO)C1=CC=C(C=C1)Cl Z1641190494 [0,1,1,0,0,0|1,0,0]=3 72 B14R1.121 CCCCNC(CC)C1=CC=CC=C1 Z334909176 [0,1,1,0,0,0|0,0,2]=4 73 B14R1.540 CCC(NCC(C)C)C1=CC=CC=C1 Z1171716845 [0,1,1,0,0,0|0,0,2]=4 74 B14R1.3111 CCC(NCC#N)C1=C(C=CC=C1)Br Z1591237504 [0,1,1,0,0,0|1,0,0]=3 75 B14R1.123 COCCNCCCC1=CC=CC=C1 Z90501904 [0,1,1,0,0,0|0,0,2]=4 76 B14R1.123 N#CCCCOCCC1=CC=CC=C1 Z362801664 [0,1,1,0,0,0|2,0,0]=4 77 B14R1.123 NCCCNCCCC1=CC=CC=C1 Z600494152 [0,1,1,0,0,0|0,0,2]=4 78 B14R1.156 C#CCCC(O)CCC1=CC=CC=C1 Z1143224312 [0,1,1,0,0,0|1,0,0]=3 79 B14R1.156 C#CCNC(=O)CCC1=CC=CC=C1 Z52404020 [0,1,1,0,0,0|0,0,1]=3 80 B14R1.156 C#CCNC(=O)COC1=CC=CC=C1 Z52404201 [0,1,1,0,0,0|1,0,1]=4 81 B14R1.156 C#CCNC(=O)NCC1=CC=CC=C1 Z166726184 [0,1,1,0,0,0|1,0,1]=4 82 B14R1.156 C#CCNC(=O)OCC1=CC=CC=C1 Z193021306 [0,1,1,0,0,0|1,0,1]=4 83 B14R1.156 N#CCNC(=O)CCC1=CC=CC=C1 Z600498292 [0,1,1,0,0,0|1,0,1]=4 84 B14R1.939 C#CCNC(=O)C1=C(C=CC=C1)OC Z52403944 [0,1,1,0,0,0|1,0,1]=4 85 B14R1.16 C#CCNC(=O)C1=CC=CC(=C1C)C Z52404479 [0,1,1,0,0,0|1,0,1]=4 86 B14R1.16 CC(NCC#N)C1=C(C(=CC=C1)Cl)Cl Z1590239739 [0,1,1,0,0,0|2,0,0]=4 87 B14R1.918 C#CCNC(=O)C1=C(C=CC(=C1)C)C Z52404299 [0,1,1,0,0,0|1,0,1]=4 88 B14R1.2523 C#CCNC(=O)C1=C(C=C(C=C1)Br)C Z605768332 [0,1,1,0,0,0|1,0,1]=4 89 B14R1.2523 C#CCNC(=O)C1=C(C=C(C=C1)C)C Z52404525 [0,1,1,0,0,0|1,0,1]=4 90 B14R1.8282 CC(NCC#N)C1=C(C=CC=C1F)Cl Z1591383976 [0,1,1,0,0,0|2,0,0]=4 91 B14R2.2 CC(=O)NC1CCC2=C1C=CC=C2 Z196761018 [1,1,0,0,0,0|0,0,2]=4 92 B14R2.2 O=C(O)CC1CCC2=C1C=CC=C2 Z352782144 [1,1,0,0,0,0|1,0,1]=4 93 B14R2.95 C#CC(N)C1CCC2=C1C=CC=C2 Z3302946128 [1,1,0,0,0,0|0,0,0]=2 94 B14R2.95 NC(CO)C1CCC2=C1C=CC=C2 Z3301766357 [1,1,0,0,0,0|1,0,1]=4 95 B14R2.6419 N#CCN1CCC2=C1C=C(C=C2)Br Z1186003292 [1,1,0,0,0,0|2,0,0]=4 96 B14R2.6419 N#CCN1CCC2=C1C=C(C=C2)N Z334596030 [1,1,0,0,0,0|2,0,0]=4 97 B14R2.9718 CNCC1(CCC2=C1C=CC=C2)O Z1020680530 [1,1,0,0,0,0|1,0,1]=4 98 B14R2.9718 NCCC1(CCC2=C1C=CC=C2)O Z3759405241 [1,1,0,0,0,0|1,0,1]=4 99 B16R2.12192 CC1CCC(C2=C1C=CC=C2)NCCO Z1437108487 [0,1,0,0,0,1|1,0,1]=4 100 B16R2.32142 C#CCNC1CCOC2=C1C=C(C=C2)Br Z446028346 [0,1,0,0,0,1|0,0,0]=2 101 B16R2.34773 CC1(CCCC2=C1C=CC=C2)NCCO Z1337777766 [0,1,0,0,0,1|1,0,1]=4 102 B16R2.50359 OCCCNC1CCCC2=C1C=CC=C2 Z104898328 [0,1,0,0,0,1|0,0,2]=4 103 B16R2.5 COCC(C)NC1CCC2=C1C=CC=C2 Z2687518421 [0,2,0,0,0,0|0,0,2]=4 104 B16R2.5 CSCC(=O)NC1CCC2=C1C=CC=C2 Z254287834 [0,2,0,0,0,0|1,0,1]=4 105 B16R2.6 CCOCCNC1CCC2=C1C=CC=C2 Z2683123962 [0,2,0,0,0,0|0,0,2]=4 106 B16R2.37 C#CCNC(C)C1COC2=C1C=CC=C2 Z1668585089 [0,2,0,0,0,0|1,0,0]=3 107 B16R2.37 COCCN(C)C1CCC2=C1C=CC=C2 Z271833480 [0,2,0,0,0,0|0,0,2]=4 108 B16R2.520 CN(CC(=O)N)C1CCC2=C1C=CC=C2 Z271811068 [0,2,0,0,0,0|1,0,1]=4 109 B14R2.24 CC1SCCNC1C2=CC=CC=C2 Z1218937147 [0,0,1,1,0,0|1,0,1]=4 110 B14R2.68 CC1CCC(NC1)C2=CC=CC=C2 Z1230089920 [0,0,1,1,0,0|0,0,2]=4 111 B14R2.1253 C1=CC=C(C=C1)C2CCCCCN2 Z1258578207 [0,0,1,1,0,0|0,0,2]=4 112 B14R2.6 C1=CC=C(C=C1)CC2CCCNC2 Z969110994 [0,0,1,1,0,0|0,0,2]=4 113 B14R2.6 C1=CC=C(C=C1)CC2CNCCO2 Z1198184698 [0,0,1,1,0,0|1,0,1]=4 114 B14R2.6 C1=CC=C(C=C1)CC2CNCCS2 Z1258863693 [0,0,1,1,0,0|1,0,1]=4 115 B14R2.6 C1=CC=C(C=C1)C[C@@H]2CNCCO2 Z1255397150 [0,0,1,1,0,0|1,0,1]=4 116 B14R2.6 C1=CC=C(C=C1)C[C@H]2CNCCO2 Z1255401018 [0,0,1,1,0,0|1,0,1]=4 117 B14R2.30 O[C@@H]1CNC[C@H]1CC2=CC=CC=C2 Z2568680766 [0,0,1,1,0,0|1,0,1]=4 118 B14R2.101 C1=CC=C(C=C1)CCC2CCCN2 Z281773822 [0,0,1,1,0,0|0,0,2]=4 119 B14R2.7150 C#CCN1CCCC2=C1C=CC=C2 Z103701134 [0,0,1,1,0,0|0,0,0]=2 120 B14R2.7150 C#CCN1CCOC2=C1C=CC=C2 Z644426972 [0,0,1,1,0,0|1,0,0]=3 121 B14R2.7150 N#CCN1CCCC2=C1C=CC=C2 Z169225618 [0,0,1,1,0,0|1,0,0]=3 122 B14R2.7150 NCCN1CCCC2=C1C=CC=C2 Z1217910572 [0,0,1,1,0,0|1,0,1]=4 123 B14R2.7150 OCCN1CCCC2=C1C=CC=C2 Z425793990 [0,0,1,1,0,0|1,0,1]=4 124 B14R2.112 N#CCN1CCC2=C(C1)C=CC=C2 Z168885688 [0,0,1,1,0,0|1,0,0]=3 125 B14R2.112 OCCN1CCC2=C(C1)C=CC=C2 Z425793870 [0,0,1,1,0,0|1,0,1]=4 126 B14R3.7 NC1CC12CCC3=C2C=CC=C3 Z1496496361 [1,0,0,1,0,0|1,0,1]=4 127 B14R3.630 O=C1N[C@@H]2[C@H]1CC3=C2C=CC=C3 Z2306832334 [1,0,0,1,0,0|1,0,1]=4 128 B14R3.17744 NCC1C2C1C3=C(C2)C=CC=C3 Z1436410963 [1,0,0,1,0,0|1,0,1]=4 129 B16R3.1817 C1=CC2=C(C=C1)C(CCC2)NC3CC3 Z317053888 [0,0,0,1,0,1|0,0,2]=4 130 B16R3.6449 C1=CC2=C(C=C1)C3(CC2)CNCCO3 Z1251362656 [0,1,0,1,0,0|1,0,1]=4 131 B14R1.946 C#CCNC(=O)CC1=C(C=CC=C1)C Z52405552 [0,0,1,0,0,1|1,0,1]=4 132 B16R2.2943 FCCNC1CCC2=C(C=CC=C2)OC1 Z1974423160 [0,0,0,0,0,2|1,0,1]=4 133 B16R2.164259 C=CCNC1CCCOC2=C1C=CC=C2 Z1782591374 [0,0,0,0,0,2|0,0,2]=4 134 B16R2.164259 OCCNC1CCCSC2=C1C=CC=C2 Z1437107586 [0,0,0,0,0,2|1,0,1]=4 135 B16R2.164259 OCCNC1CSCCC2=C1C=CC=C2 Z1437108640 [0,0,0,0,0,2|1,0,1]=4