0 B7R0.4 CC(=O)NCCCO 4032317 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.4 CC(C)NCCCO 4088008 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.4 CC(C)NCCCO 5116284 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.4 CC(C)OCCCO 4034289 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.4 CCCCCC(=N)N 4012907 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.4 CCCCCC(=N)N 4088605 [0,0,0,0,0,0|3,0,0]=3 6 B7R0.4 CCCCNC(C)C 4024831 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.4 CCCOCC(=O)O 4020861 [0,0,0,0,0,0|3,0,0]=3 8 B7R0.4 CCCSCC(=O)O 4028731 [0,0,0,0,0,0|3,0,0]=3 9 B7R0.4 CCSCCC(=O)O 4028457 [0,0,0,0,0,0|3,0,0]=3 10 B7R0.4 COCCNC(=N)N 4018285 [0,0,0,0,0,0|4,0,0]=4 11 B6R0.4 CCCCC(=N)N 4012905 [1,0,0,0,0,0|2,0,0]=3 12 B6R0.4 CCOCC(=N)N 4018504 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.4 CCOCC(=N)N 4088124 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.4 CNCCC(=O)O 4036102 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.4 CNCCC(N)=O 4029061 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 COCCC(C)=O 4022132 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.4 CSCCC(=N)N 4042665 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.4 NC(=O)CCCCl 4028442 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.6 C=CCCCCN 4067494 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.6 C=CCNCCC 4031693 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.6 CCOCCNC 4030249 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.6 CNCCCOC 4021520 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.6 COCCN=C=O 4027817 [1,0,0,0,0,0|2,0,1]=4 24 B8R0.5 CC(=O)CN(C)CCO 4028287 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.5 CCCS(=O)CC(=O)O 4027354 [0,1,0,0,0,0|3,0,0]=4 26 B8R0.5 COCC(=O)CC(C)=O 4036230 [0,1,0,0,0,0|2,0,1]=4 27 B8R0.7 C\C=C\CCCC(=O)O 4074621 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.8 CCCNC(=O)C(=O)O 4027289 [0,1,0,0,0,0|3,0,0]=4 29 B8R0.8 CCCOC(C)C(=O)O 4020872 [0,1,0,0,0,0|3,0,0]=4 30 B8R0.9 CCN(C)CCC(=O)O 4027808 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.9 CCN(C)CCC(=O)O 4089689 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.9 CCS(=O)CCC(=O)O 4027513 [0,1,0,0,0,0|3,0,0]=4 33 B8R0.28 CC(C)NCCC(N)=O 4029400 [0,1,0,0,0,0|3,0,0]=4 34 B8R1.1 CCC1COC(=O)N1 4044759 [0,0,0,1,0,0|1,0,0]=2 35 B8R1.1 NCC1CCC(=O)N1 4110532 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.1 NCC1CNC(=O)C1 4002894 [0,0,0,1,0,0|2,0,0]=3 37 B8R1.1 O=C1CC(CBr)CN1 4076303 [0,0,0,1,0,0|2,0,0]=3 38 B8R1.1 O=C1CC(CO)CN1 4108826 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.1 O=C1CCC(CBr)O1 4085450 [0,0,0,1,0,0|3,0,0]=4 40 B8R1.1 O=C1CCC(CI)N1 4110716 [0,0,0,1,0,0|3,0,0]=4 41 B8R1.4 CC1CCCC(=O)N1 4027532 [0,0,0,1,0,0|2,0,0]=3 42 B8R1.4 CC1COCC(=O)N1 4028237 [0,0,0,1,0,0|3,0,0]=4 43 B8R1.4 CN1CCC=C(Br)C1 4108273 [0,0,0,1,0,0|3,0,0]=4 44 B8R1.4 C[C@@H]1CNCC(=O)N1 4054334 [0,0,0,1,0,0|3,0,0]=4 45 B8R1.4 C[C@H]1CNCC(=O)N1 4108180 [0,0,0,1,0,0|3,0,0]=4 46 B8R1.7 CC(=O)C1CCCC1 4031395 [0,0,0,1,0,0|1,0,0]=2 47 B8R1.7 CC(=O)C1CCCO1 4075977 [0,0,0,1,0,0|2,0,0]=3 48 B8R1.7 CC(N)C1CCCC1 4040740 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.7 O=C(O)C1CCCS1 4045536 [0,0,0,1,0,0|3,0,0]=4 50 B8R1.19 CC1CCNC1(C)C 4044856 [0,0,0,1,0,0|2,0,1]=4 51 B8R1.22 CC1CCCCCN1 4043402 [0,0,0,1,0,0|2,0,1]=4 52 B8R1.22 O=C1CCNCCN1 4131005 [0,0,0,1,0,0|2,0,0]=3 53 B8R1.22 O=C1CCSCCN1 4036022 [0,0,0,1,0,0|2,0,0]=3 54 B8R1.22 O=C1CNCCCN1 4015468 [0,0,0,1,0,0|2,0,0]=3 55 B8R1.22 O=C1CSCCSC1 4004797 [0,0,0,1,0,0|3,0,0]=4 56 B8R1.34 O=C(O)CC1CCC1 4028895 [0,0,0,1,0,0|2,0,0]=3 57 B8R1.35 CC(C)NCC1CC1 4024833 [0,0,0,1,0,0|2,0,1]=4 58 B8R1.35 O=C(O)C#CC1CC1 5118948 [0,0,0,1,0,0|2,0,1]=4 59 B8R1.72 CC1(C)CNCCO1 4017656 [0,0,0,1,0,0|2,0,1]=4 60 B8R1.72 CC1(N)CCCCC1 4017356 [0,0,0,1,0,0|2,0,1]=4 61 B5R0.1 NC(=O)CCO 4070037 [2,0,0,0,0,0|2,0,0]=4 62 B5R0.1 NCCC(N)=O 4034723 [2,0,0,0,0,0|2,0,0]=4 63 B5R0.2 C=CCCCN 4075680 [2,0,0,0,0,0|1,0,1]=4 64 B5R0.2 C=CCCNC 4110731 [2,0,0,0,0,0|1,0,1]=4 65 B5R0.2 CNCCSC 4036386 [2,0,0,0,0,0|1,1,0]=4 66 B5R0.2 COCCNN 4108243 [2,0,0,0,0,0|2,0,0]=4 67 B7R0.2 CCC(C)CC(=N)N 4012909 [1,1,0,0,0,0|2,0,0]=4 68 B7R0.2 CCC(C)CC(=N)N 4088237 [1,1,0,0,0,0|2,0,0]=4 69 B7R0.2 CCC(C)CC(C)=O 4031282 [1,1,0,0,0,0|0,0,0]=2 70 B7R0.2 CCC(N)CN(C)C 4026183 [1,1,0,0,0,0|2,0,0]=4 71 B7R0.2 CCN(C)CC(=O)O 4026801 [1,1,0,0,0,0|2,0,0]=4 72 B7R0.2 CCN(C)CC(C)=O 4028374 [1,1,0,0,0,0|1,0,0]=3 73 B7R0.2 CCN(C)CC(C)=O 4088950 [1,1,0,0,0,0|1,0,0]=3 74 B7R0.2 CNC(C)CC(=O)O 4035495 [1,1,0,0,0,0|2,0,0]=4 75 B7R0.2 CNC(C)CC(N)=O 4043924 [1,1,0,0,0,0|2,0,0]=4 76 B7R0.3 CCC(=O)NCCN 4110359 [1,1,0,0,0,0|2,0,0]=4 77 B7R0.3 CCCOC(C)CN 4031060 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.3 CCOCC(=O)NN 4024074 [1,1,0,0,0,0|2,0,0]=4 79 B7R0.3 CCOCC(=O)NN 4089996 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.3 CNC(=O)CCCN 4030090 [1,1,0,0,0,0|1,0,0]=3 81 B7R0.3 CNCCC(=O)NC 4030744 [1,1,0,0,0,0|1,0,0]=3 82 B7R0.5 CC(=O)N(C)CCO 4036108 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.5 CCNC(C)C(N)=O 4030069 [1,1,0,0,0,0|2,0,0]=4 84 B7R0.5 CCNC(C)C(N)=O 4089759 [1,1,0,0,0,0|2,0,0]=4 85 B7R0.5 CCOC(C)C(=O)O 4020873 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.5 CCSC(C)C(=O)O 4028492 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.5 CNCC(C)C(=O)O 4043069 [1,1,0,0,0,0|2,0,0]=4 88 B7R0.6 CC(=O)CCN(C)C 4090669 [1,1,0,0,0,0|1,0,0]=3 89 B7R0.6 CC(=O)CCN(C)C 5108147 [1,1,0,0,0,0|1,0,0]=3 90 B7R0.6 CC(C)CCC(=N)N 4012910 [1,1,0,0,0,0|2,0,0]=4 91 B7R0.6 CC(C)CCC(=N)N 4091144 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.6 CC(C)NCC(=O)O 4028411 [1,1,0,0,0,0|2,0,0]=4 93 B7R0.6 CC(C)OCC(=O)O 4020858 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.6 CC(C)SCC(=O)O 4028613 [1,1,0,0,0,0|2,0,0]=4 95 B7R0.8 CS(=O)(=O)CCCO 4031323 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.7 CCCC(C)NCC 4024861 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.7 CCOC(C)CNC 4030660 [1,1,0,0,0,0|1,0,1]=4 98 B9R0.4 CCCCC(N)CC(=O)O 4012458 [0,2,0,0,0,0|2,0,0]=4 99 B9R0.5 CCCCNC(=O)CNC 4025910 [0,2,0,0,0,0|1,0,0]=3 100 B9R0.2 COCCCCCC(=O)O 4021515 [0,2,0,0,0,0|2,0,0]=4 101 B7R1.2 CC1CNC(=O)C1 4026755 [1,0,0,1,0,0|1,0,0]=3 102 B7R1.2 CC1CNC(=O)O1 4043936 [1,0,0,1,0,0|2,0,0]=4 103 B7R1.2 CC1COC(=O)N1 4045335 [1,0,0,1,0,0|1,0,0]=3 104 B7R1.3 CC1=CCNCC1 4036573 [1,0,0,1,0,0|2,0,0]=4 105 B7R1.3 O=C1CCCSC1 4021743 [1,0,0,1,0,0|1,0,0]=3 106 B7R1.3 O=C1CNCCN1 4102110 [1,0,0,1,0,0|2,0,0]=4 107 B7R1.3 O=C1NCCCO1 4035958 [1,0,0,1,0,0|1,0,0]=3 108 B7R1.14 CC1(N)CCCC1 4017355 [1,0,0,1,0,0|1,0,1]=4 109 B7R1.20 CC(=O)CC1CC1 4002838 [1,0,0,1,0,0|0,0,0]=2 110 B7R1.1 BrCC1CCOC1 4037584 [1,0,0,1,0,0|1,0,1]=4 111 B7R1.1 CCC1CCNC1 4018760 [1,0,0,1,0,0|1,0,1]=4 112 B7R1.1 NCC1CCOC1 4037969 [1,0,0,1,0,0|1,0,1]=4 113 B7R1.4 NC1CCNC1=O 4110613 [1,0,0,1,0,0|2,0,0]=4 114 B7R1.6 CNCC1CCC1 4031455 [1,0,0,1,0,0|2,0,0]=4 115 B9R1.7 CNCC1CCC(=O)N1 4111539 [0,1,0,1,0,0|2,0,0]=4 116 B9R1.13 O=C(O)CC1CCCN1 4004817 [0,1,0,1,0,0|2,0,0]=4 117 B9R1.13 O=C(O)CC1CCOC1 4004832 [0,1,0,1,0,0|2,0,0]=4 118 B9R1.13 O=C(O)CN1CCCC1 4088005 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.13 O=C(O)CN1CCCC1 4401694 [0,1,0,1,0,0|2,0,0]=4 120 B9R1.41 CN1CCC[C@H]1C(=O)O 4030671 [0,1,0,1,0,0|2,0,0]=4 121 B9R1.41 C[C@@H]1OCC[C@H]1C(=O)O 4085092 [0,1,0,1,0,0|2,0,0]=4 122 B9R1.48 CC1CCCCC(=O)N1 4085312 [0,1,0,1,0,0|1,0,0]=3 123 B9R1.137 CC(=O)CC(=O)C1CC1 5108777 [0,1,0,1,0,0|1,0,1]=4 124 B9R1.2 CCC1COCC(=O)N1 4027565 [0,1,0,1,0,0|1,0,0]=3 125 B9R1.2 CCN1CCNC(=O)C1 4044495 [0,1,0,1,0,0|1,0,0]=3 126 B9R1.3 C[C@@H]1CNCC(=O)N1C 4067271 [0,1,0,1,0,0|2,0,0]=4 127 B9R1.3 C[C@H]1CNCC(=O)N1C 4051612 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.5 CN1CCNCCC1=O 4036421 [0,1,0,1,0,0|2,0,0]=4 129 B9R1.11 CCC(=O)C1CCCC1 4026118 [0,1,0,1,0,0|1,0,0]=3 130 B9R1.11 CNC(=O)C1CCNC1 4108211 [0,1,0,1,0,0|2,0,0]=4 131 B9R1.11 CNC(=O)[C@@H]1CCCN1 4045592 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.11 CNC(=O)[C@H]1CCCN1 4084126 [0,1,0,1,0,0|2,0,0]=4 133 B9R1.11 NCC(=O)N1CCCC1 4019877 [0,1,0,1,0,0|1,0,0]=3 134 B9R1.11 NNC(=O)C1CCCC1 3014983 [0,1,0,1,0,0|2,0,0]=4 135 B9R1.49 CC1CCNC(=O)CC1 4041565 [0,1,0,1,0,0|1,0,0]=3 136 B9R1.49 CC1CNC(=O)CCN1 4017913 [0,1,0,1,0,0|2,0,0]=4 137 B9R1.132 CN1C(=O)CCC1CI 4110721 [0,1,0,1,0,0|2,0,0]=4 138 B9R1.132 CN1C(=O)CCC1CN 4110762 [0,1,0,1,0,0|2,0,0]=4 139 B9R1.6 CC(=O)C1CCCNC1 4005879 [0,1,0,1,0,0|1,0,0]=3 140 B9R1.6 CC(=O)C1CCCNC1 4087824 [0,1,0,1,0,0|1,0,0]=3 141 B9R1.6 NC(=O)C1CNCCO1 4036482 [0,1,0,1,0,0|2,0,0]=4 142 B9R1.6 O=C(O)C1CCCCO1 4014945 [0,1,0,1,0,0|1,0,0]=3 143 B9R1.6 O=C(O)C1CCOCC1 4004296 [0,1,0,1,0,0|2,0,0]=4 144 B9R1.84 O=C(O)CCC1CCC1 4030352 [0,1,0,1,0,0|2,0,0]=4 145 B9R1.85 O=C(O)CSCC1CC1 4028705 [0,1,0,1,0,0|1,1,0]=4 146 B9R1.23 CN1CC(CBr)CC1=O 4072621 [0,1,0,1,0,0|2,0,0]=4 147 B9R1.23 CN1CC(CN)CC1=O 4003814 [0,1,0,1,0,0|2,0,0]=4 148 B9R1.23 CN1CC(CO)CC1=O 4003813 [0,1,0,1,0,0|2,0,0]=4 149 B9R1.35 CC(C)N1CCC(=O)C1 4085392 [0,1,0,1,0,0|2,0,0]=4 150 B9R1.163 CC1(C(=O)O)CCCC1 4043330 [0,1,0,1,0,0|2,0,0]=4 151 B9R1.163 O=C(O)C1(O)CCCC1 4030817 [0,1,0,1,0,0|2,0,0]=4 152 B9R2.143 O=C(O)C1CC12CC2 4012322 [0,0,0,2,0,0|2,0,0]=4