0 B6R0.2 CC(=O)CN(C)C 4784AD [0,0,0,0,0,0|1,0,0]=1 1 B6R0.2 CC(C)=CC(C)C 5316AL [0,0,0,0,0,0|3,0,1]=4 2 B6R0.2 O=C(O)CC(F)F Z1905 [0,0,0,0,0,0|4,0,0]=4 3 B5R0.1 C#CCN(C)C 4830AL [1,0,0,0,0,0|1,0,1]=3 4 B5R0.1 CC(C)=CC=O 8071AJ [1,0,0,0,0,0|1,0,1]=3 5 B5R0.1 CC(C)CNN X2968 [1,0,0,0,0,0|2,0,0]=3 6 B5R0.1 CC(O)CNN 6211AD [1,0,0,0,0,0|3,0,0]=4 7 B5R0.1 CCNC(=O)Cl Y1298 [1,0,0,0,0,0|3,0,0]=4 8 B5R0.1 CNCC(F)F 8439AH [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 NCCC(N)=O 6432AB [1,0,0,0,0,0|2,0,0]=3 10 B7R0.2 CC(CO)CN(C)C 0615AE [0,1,0,0,0,0|1,0,2]=4 11 B7R0.2 CC[C@@H](C)CC(=O)O 8695AA [0,1,0,0,0,0|2,0,0]=3 12 B7R0.2 CC[C@@H](N)CC(=O)O 9229AJ [0,1,0,0,0,0|3,0,0]=4 13 B7R0.2 CN(C)C=C(Br)C=O 0627AQ [0,1,0,0,0,0|1,0,1]=3 14 B7R0.2 CN(C)C=C(I)C=O 1090AQ [0,1,0,0,0,0|1,0,1]=3 15 B7R0.2 CNC(=O)CC(=O)O 3048AE [0,1,0,0,0,0|3,0,0]=4 16 B7R0.2 CNC(=O)CC(C)N 5418AE [0,1,0,0,0,0|2,0,0]=3 17 B7R0.2 CNC(C)CC(=O)O 5359AD [0,1,0,0,0,0|2,0,0]=3 18 B7R0.2 COC(=O)CC(=N)N 7010AJ [0,1,0,0,0,0|3,0,0]=4 19 B7R0.2 COC(=O)CC(C)N TMBA004 [0,1,0,0,0,0|3,0,0]=4 20 B7R0.2 CO\C(C)=C\C(=O)O 4935AD [0,1,0,0,0,0|2,0,1]=4 21 B7R0.2 NC[C@@H](N)CC(=O)O 6866AA [0,1,0,0,0,0|3,0,0]=4 22 B7R0.2 NC[C@H](N)CC(=O)O 6865AA [0,1,0,0,0,0|3,0,0]=4 23 B7R0.9 C[As+](C)(C)CC(=O)[O-] 0064AQ [0,1,0,0,0,0|1,1,0]=3 24 B7R0.16 CC(=O)C(F)C(C)=O 1795AC [0,1,0,0,0,0|3,0,0]=4 25 B7R0.16 CC(=O)C(N)C(=O)O 0001AC [0,1,0,0,0,0|3,0,0]=4 26 B7R1.2 CC1CNC(=O)C1 X7991 [0,0,0,1,0,0|1,0,0]=2 27 B7R1.2 CC1CNC(=O)O1 8398AC [0,0,0,1,0,0|2,0,0]=3 28 B7R1.2 CC1CSC(=O)S1 0954AB [0,0,0,1,0,0|3,0,0]=4 29 B7R1.2 CN1C=CC(N)=C1 1192AC [0,0,0,1,0,0|1,0,2]=4 30 B7R1.2 CN1C=CC(N)=N1 0807AQ [0,0,0,1,0,0|2,0,1]=4 31 B7R1.2 CN1C=NC(N)=C1 W8501 [0,0,0,1,0,0|1,0,2]=4 32 B7R1.2 CN1CC[C@H](N)C1 7273AD [0,0,0,1,0,0|1,0,1]=3 33 B7R1.2 CN1CC[C@H](N)C1 9108AH [0,0,0,1,0,0|1,0,1]=3 34 B7R1.2 CN1N=CC(N)=N1 6474AC [0,0,0,1,0,0|3,0,0]=4 35 B7R1.2 N[C@@H]1CNC(=O)C1 9184AH [0,0,0,1,0,0|2,0,0]=3 36 B7R1.2 N[C@H]1CNC(=O)C1 9015AH [0,0,0,1,0,0|2,0,0]=3 37 B7R1.2 O=C1C=C(Br)CN1 X5058 [0,0,0,1,0,0|2,0,1]=4 38 B7R1.2 O=C1CCC(F)C1 3909AA [0,0,0,1,0,0|3,0,0]=4 39 B7R1.2 O=C1C[C@@H](S)CN1 1221AL [0,0,0,1,0,0|2,0,0]=3 40 B7R1.12 CC1CC1C(N)=O 0078AF [0,0,0,1,0,0|1,0,0]=2 41 B7R1.20 N=C(N)CC1CC1 0968AB [0,0,0,1,0,0|2,0,0]=3 42 B5R0.5 CC(=O)C(C)N X5091 [0,0,0,0,1,0|3,0,0]=4 43 B5R0.5 CC(O)C(=O)O Y1768 [0,0,0,0,1,0|3,0,0]=4 44 B5R0.5 CN(C)C(=N)N 3681AL [0,0,0,0,1,0|1,0,0]=2 45 B7R0.6 CC(C)=CCC(C)C 5373AL [0,0,0,0,0,1|3,0,0]=4 46 B7R0.6 CC(N)CCN(C)C 6120AD [0,0,0,0,0,1|1,0,1]=3 47 B4R0.1 CCC(=O)S Y1833 [2,0,0,0,0,0|1,0,0]=3 48 B4R0.2 CNCCBr 8487AH [2,0,0,0,0,0|1,0,1]=4 49 B4R0.2 CNCCF 1721AJ [2,0,0,0,0,0|1,0,1]=4 50 B4R0.2 CNCCF 8506AH [2,0,0,0,0,0|1,0,1]=4 51 B4R0.2 CSCCN 6224AD [2,0,0,0,0,0|1,0,1]=4 52 B6R0.1 CC(CN)CCN 8800AC [1,1,0,0,0,0|1,0,1]=4 53 B6R0.1 CCCC(=O)OC 8838AJ [1,1,0,0,0,0|2,0,0]=4 54 B6R0.1 CNCC(C)CN 8369AL [1,1,0,0,0,0|1,0,1]=4 55 B6R0.1 COCC(N)=NO 6397AC [1,1,0,0,0,0|1,0,1]=4 56 B6R0.3 CC(C#N)N(C)C 5120AE [1,1,0,0,0,0|0,0,2]=4 57 B6R0.4 C=CCOC(N)=O 0515AQ [1,1,0,0,0,0|1,0,1]=4 58 B6R0.4 C\C=C\CC(=O)O 6149AL [1,1,0,0,0,0|2,0,0]=4 59 B6R0.4 N#CCNC(N)=O X4454 [1,1,0,0,0,0|2,0,0]=4 60 B6R0.5 CC(C)(O)CCN 8810AD [1,1,0,0,0,0|1,0,1]=4 61 B6R0.5 C[Si](C)(C)CCN 9510AA [1,1,0,0,0,0|1,0,1]=4 62 B6R0.7 CC(C)(O)C(=N)N 2722AB [0,1,0,0,1,0|2,0,0]=4 63 B8R0.9 CC(=O)NCC(C)CN 8476AL [0,1,0,0,0,1|2,0,0]=4 64 B8R0.9 COC(=O)CCN(C)C 4989AB [0,1,0,0,0,1|1,0,0]=3 65 B8R0.23 CC(CC(=O)O)N(C)C 9307AE [0,1,0,0,0,1|1,0,0]=3 66 B8R0.23 CN(C)C(=O)NC(=N)N 3213AH [0,1,0,0,0,1|1,0,1]=4 67 B8R0.23 CN(C)C[C@H](N)C(=O)O Q375 [0,1,0,0,0,1|1,0,0]=3 68 B8R0.2 CC(C)[C@H](N)C(=O)CCl 7355AH [0,2,0,0,0,0|2,0,0]=4 69 B8R0.2 CCC(C)C(Br)C(=O)O 5920AB [0,2,0,0,0,0|2,0,0]=4 70 B8R0.5 CCCC(=O)CC(C)C 9453AB [0,2,0,0,0,0|2,0,0]=4 71 B8R0.5 CN(CCO)CC(=O)O 8726AD [0,2,0,0,0,0|1,0,0]=3 72 B8R0.16 CCN(CC)CC(=O)O 8208AD [0,2,0,0,0,0|1,0,0]=3 73 B8R0.16 CN(C)CC(CN)CN 5902AC [0,2,0,0,0,0|1,0,1]=4 74 B8R0.19 CCN(C)CC(C)CN 8290AC [0,2,0,0,0,0|1,0,1]=4 75 B8R0.27 CC(C)(C)[C@@H](O)C(=O)O 1230AB [0,2,0,0,0,0|2,0,0]=4 76 B8R0.18 CC(C)C(NN)C(=O)O 8952AB [0,2,0,0,0,0|2,0,0]=4 77 B8R0.18 CC(C)[C@@H](CN)C(=O)O 5651AC [0,2,0,0,0,0|2,0,0]=4 78 B8R0.18 CC(C)[C@H](CN)C(=O)O 5355AA [0,2,0,0,0,0|2,0,0]=4 79 B6R1.9 CC1(C)CC1N 1319AJ [1,0,0,1,0,0|1,0,1]=4 80 B6R1.11 O=C(O)C1CO1 4445AJ [1,0,0,1,0,0|2,0,0]=4 81 B6R1.11 O=C(O)[C@@H]1CN1 9211AA [1,0,0,1,0,0|1,0,0]=3 82 B6R1.11 O=C(O)[C@H]1CN1 1874AC [1,0,0,1,0,0|1,0,0]=3 83 B6R1.11 [C@@H]1(C(=O)[O-])CO1 0147AF [1,0,0,1,0,0|2,0,0]=4 84 B8R1.3 C=C1CCN(C)CC1 6500AA [0,0,0,1,0,1|2,0,0]=4 85 B8R1.3 CC1COC(=O)OC1 3991AC [0,0,0,1,0,1|2,0,0]=4 86 B8R1.3 CN1CCN(N)CC1 Y9034 [0,0,0,1,0,1|2,0,0]=4 87 B8R1.3 N[C@@H]1CCC(=O)NC1 0145AA [0,0,0,1,0,1|2,0,0]=4 88 B8R1.3 O=C1COC(=O)CN1 3606AL [0,0,0,1,0,1|2,0,0]=4 89 B8R1.23 CC1CC(C(=O)O)C1 3997AC [0,0,0,1,0,1|2,0,0]=4 90 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 3996AC [0,0,0,1,0,1|2,0,0]=4 91 B8R1.1 CCN1CCC(=O)C1 0571AA [0,1,0,1,0,0|1,0,0]=3 92 B8R1.4 CC1CCNC(=O)N1 V4468 [0,1,0,1,0,0|2,0,0]=4 93 B8R1.4 CN1CCC=C(Br)C1 1699AE [0,1,0,1,0,0|2,0,0]=4 94 B8R1.4 C[C@H]1CN(C)CCN1 9093AH [0,1,0,1,0,0|1,0,1]=4 95 B8R1.4 NC1CCNC(=O)C1 X9664 [0,1,0,1,0,0|2,0,0]=4 96 B8R1.4 O=C1CNCC(=O)C1 4462AJ [0,1,0,1,0,0|2,0,0]=4 97 B8R1.18 CC1=C(C)NC(=O)N1 1527AA [0,1,0,1,0,0|2,0,0]=4 98 B8R1.31 CC1CCC1C(=O)O 5817AB [0,1,0,1,0,0|2,0,0]=4 99 B8R1.34 CN(C)CC1CNC1 1509AC [0,1,0,1,0,0|1,0,1]=4 100 B8R1.34 O=C(O)CN1CCC1 1240AJ [0,1,0,1,0,0|1,0,0]=3 101 B8R1.34 O=C(O)CN1CCC1 9681AH [0,1,0,1,0,0|1,0,0]=3