0 B7R0.2 CC(CN)CN(C)C 4027503 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.2 CC(CO)CN(C)C 4027873 [0,0,0,0,0,0|4,0,0]=4 2 B7R0.2 CCC(C)CC(=N)N 4012909 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.2 CCC(C)CC(=N)N 4088237 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.2 CCC(C)CC(C)=O 4031282 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.2 CCC(N)CN(C)C 4026183 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.2 CCN(C)CC(=O)O 4026801 [0,0,0,0,0,0|1,0,0]=1 7 B7R0.2 CCN(C)CC(C)=O 4028374 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.2 CCN(C)CC(C)=O 4088950 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.2 CNC(=O)CC(=O)O 4027258 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.2 CNC(C)CC(=O)O 4035495 [0,0,0,0,0,0|1,0,0]=1 11 B7R0.2 CNC(C)CC(C)C 4027376 [0,0,0,0,0,0|3,0,1]=4 12 B7R0.2 CNC(C)CC(C)C 4089905 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.2 CNC(C)CC(N)=O 4043924 [0,0,0,0,0,0|2,0,0]=2 14 B6R0.1 C=CCC(O)CN 4080175 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.1 CCC(C)CCN 4015078 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.1 CCC(O)CNN 4030953 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.1 CCCC(N)CC 4028240 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.1 CCCC(N)CC 4088911 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.1 CCNC(C)CC 4024881 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.1 CCNC(C)CC 4089770 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.1 CNC(C)CCO 4027121 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.1 CNCC(C)OC 4031677 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.1 COC(C)CCN 4043534 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.2 CC(C)CC(=N)N 4012906 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.2 NC(=O)CC(=O)O 4027194 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.4 CCCCC(=N)N 4012905 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.4 CCOCC(=N)N 4018504 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.4 CCOCC(=N)N 4088124 [1,0,0,0,0,0|3,0,0]=4 29 B6R0.4 CNCCC(=O)O 4036102 [1,0,0,0,0,0|1,0,0]=2 30 B6R0.4 CNCCC(N)=O 4029061 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.4 COCCC(C)=O 4022132 [1,0,0,0,0,0|2,0,0]=3 32 B6R0.4 CSCCC(=N)N 4042665 [1,0,0,0,0,0|3,0,0]=4 33 B6R0.4 NC(=O)CCCCl 4028442 [1,0,0,0,0,0|2,0,0]=3 34 B8R0.2 CCN(C)C(C)C(=O)O 4027525 [0,1,0,0,0,0|1,0,0]=2 35 B8R0.5 CC(=O)CN(C)CCO 4028287 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.5 CCCS(=O)CC(=O)O 4027354 [0,1,0,0,0,0|2,0,0]=3 37 B8R0.5 CN(CCO)CC(=O)O 4027421 [0,1,0,0,0,0|1,0,0]=2 38 B8R0.5 COCC(=O)CC(C)=O 4036230 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.16 CCN(CC)CC(=O)O 4010142 [0,1,0,0,0,0|1,0,0]=2 40 B8R0.16 COC(CC(=O)O)OC 4049868 [0,1,0,0,0,0|1,0,0]=2 41 B8R0.19 CCC(C)NC(=O)CCl 4028165 [0,1,0,0,0,0|2,0,0]=3 42 B8R0.19 CCN(C)CC(=O)NN 4032665 [0,1,0,0,0,0|2,0,0]=3 43 B8R0.19 CCN(C)CC(=O)NN 4090335 [0,1,0,0,0,0|2,0,0]=3 44 B8R0.19 CNC(=O)CC(C)NC 4034214 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.19 CNC(=O)CC(C)NC 4088864 [0,1,0,0,0,0|2,0,0]=3 46 B8R0.23 CC(=O)CC(=O)C(C)C 4036300 [0,1,0,0,0,0|2,0,1]=4 47 B8R0.23 CC(=O)CN(C)C(C)C 4028473 [0,1,0,0,0,0|2,0,0]=3 48 B8R0.23 CC(C)N(C)CC(=O)O 4027636 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.23 CC(CC(=O)O)N(C)C 4027634 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.23 CN(CC(=O)O)C(N)=O 4029414 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.34 C=CC(C)(C)CC(=O)O 4032003 [0,1,0,0,0,0|0,0,2]=3 52 B8R0.34 CC(C)(CO)CC(=O)[O-] 4066008 [0,1,0,0,0,0|1,0,1]=3 53 B8R0.34 CCS(=O)(=O)CC(=O)O 4027612 [0,1,0,0,0,0|2,0,0]=3 54 B8R1.1 CCC1COC(=O)N1 4044759 [0,0,0,1,0,0|1,0,0]=2 55 B8R1.1 NCC1CCC(=O)N1 4110532 [0,0,0,1,0,0|3,0,0]=4 56 B8R1.1 NCC1CNC(=O)C1 4002894 [0,0,0,1,0,0|2,0,0]=3 57 B8R1.1 O=C1CC(CBr)CN1 4076303 [0,0,0,1,0,0|2,0,0]=3 58 B8R1.1 O=C1CC(CO)CN1 4108826 [0,0,0,1,0,0|2,0,0]=3 59 B8R1.1 O=C1CCC(CBr)O1 4085450 [0,0,0,1,0,0|3,0,0]=4 60 B8R1.1 O=C1CCC(CI)N1 4110716 [0,0,0,1,0,0|3,0,0]=4 61 B8R1.4 CC1CCCC(=O)N1 4027532 [0,0,0,1,0,0|2,0,0]=3 62 B8R1.4 CC1COCC(=O)N1 4028237 [0,0,0,1,0,0|3,0,0]=4 63 B8R1.4 CN1CCC=C(Br)C1 4108273 [0,0,0,1,0,0|3,0,0]=4 64 B8R1.4 C[C@@H]1CNCC(=O)N1 4054334 [0,0,0,1,0,0|3,0,0]=4 65 B8R1.4 C[C@H]1CNCC(=O)N1 4108180 [0,0,0,1,0,0|3,0,0]=4 66 B8R1.4 N[C@@H]1CCC[C@@H](O)C1 4039538 [0,0,0,1,0,0|2,0,1]=4 67 B8R1.4 N[C@H]1CCC[C@@H](O)C1 4037289 [0,0,0,1,0,0|2,0,1]=4 68 B8R1.18 CC1=C(C)OC(=O)N1 4044048 [0,0,0,1,0,0|1,0,2]=4 69 B8R1.34 O=C(O)CC1CCC1 4028895 [0,0,0,1,0,0|0,0,0]=1 70 B8R1.42 CC(=O)CC1(C)CC1 4002837 [0,0,0,1,0,0|1,0,0]=2 71 B8R1.51 NC1CCS(=O)(=O)C1 4100768 [0,0,0,1,0,0|2,0,1]=4 72 B8R1.51 O=S1(=O)CCC(Br)C1 4011807 [0,0,0,1,0,0|2,0,1]=4 73 B8R1.51 O=S1(=O)CCC(I)C1 4045423 [0,0,0,1,0,0|2,0,1]=4 74 B8R1.51 O=S1(=O)CCC(O)C1 4030368 [0,0,0,1,0,0|2,0,1]=4 75 B8R1.51 O=S1(=O)CCC(S)C1 4003969 [0,0,0,1,0,0|2,0,1]=4 76 B6R0.3 CNC(C)C(N)=O 4031071 [0,0,0,0,1,0|2,0,0]=3 77 B6R0.3 COC(C)C(=O)O 4020866 [0,0,0,0,1,0|1,0,0]=2 78 B6R0.3 CSC(C)C(=O)O 4034068 [0,0,0,0,1,0|1,0,0]=2 79 B8R0.9 CCC(=O)NCC(=O)O 4027002 [0,0,0,0,0,1|1,0,1]=3 80 B8R0.9 CCN(C)CCC(=O)O 4027808 [0,0,0,0,0,1|1,0,0]=2 81 B8R0.9 CCN(C)CCC(=O)O 4089689 [0,0,0,0,0,1|1,0,0]=2 82 B8R0.9 CCS(=O)CCC(=O)O 4027513 [0,0,0,0,0,1|2,0,0]=3 83 B5R0.1 C#CCC(=O)O 4035749 [2,0,0,0,0,0|0,0,2]=4 84 B5R0.1 CC(N)CCO 4027026 [2,0,0,0,0,0|1,0,1]=4 85 B5R0.1 NC(=O)CCO 4070037 [2,0,0,0,0,0|2,0,0]=4 86 B5R0.1 NCCC(N)=O 4034723 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.2 C=CCCCN 4075680 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.2 C=CCCNC 4110731 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.3 CC(CN)CO 4036254 [2,0,0,0,0,0|1,0,0]=3 90 B5R0.3 CC[C@@H](O)CN 4036900 [2,0,0,0,0,0|2,0,0]=4 91 B5R0.3 CNC(C)CO 4028640 [2,0,0,0,0,0|1,0,0]=3 92 B5R0.3 COC(C)CN 4031070 [2,0,0,0,0,0|2,0,0]=4 93 B5R0.3 COC(C)CO 4045600 [2,0,0,0,0,0|1,0,0]=3 94 B7R0.3 CCN(C)CCCO 4027001 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.5 CC(CCO)N(C)C 4027250 [1,1,0,0,0,0|1,0,1]=4 96 B7R0.7 CCCC(C)NCC 4024861 [1,1,0,0,0,0|1,0,1]=4 97 B7R0.7 CCNC(C)CCO 4027124 [1,1,0,0,0,0|0,0,1]=3 98 B7R0.7 CCOC(C)CNC 4030660 [1,1,0,0,0,0|2,0,0]=4 99 B7R0.7 CN(CCN)CCO 4028518 [1,1,0,0,0,0|1,0,1]=4 100 B7R0.10 CCC(C)\C(N)=N\O 4043559 [1,1,0,0,0,0|1,0,1]=4 101 B7R0.10 CCN(C)C(C)CO 4027973 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.16 CC(C(=O)O)N(C)C 4028231 [1,1,0,0,0,0|1,0,0]=3 103 B7R0.4 C=CCSCC(=O)O 4026839 [1,1,0,0,0,0|0,0,2]=4 104 B7R0.4 CC(=O)NCCCO 4032317 [1,1,0,0,0,0|2,0,0]=4 105 B7R0.4 CCCCCC(=N)N 4012907 [1,1,0,0,0,0|2,0,0]=4 106 B7R0.4 CCCCCC(=N)N 4088605 [1,1,0,0,0,0|2,0,0]=4 107 B7R0.4 CCCOCC(=O)O 4020861 [1,1,0,0,0,0|0,0,0]=2 108 B7R0.4 CCCSCC(=O)O 4028731 [1,1,0,0,0,0|0,0,0]=2 109 B7R0.4 CCSCCC(=O)O 4028457 [1,1,0,0,0,0|0,0,0]=2 110 B7R0.6 CC(=O)CCN(C)C 4090669 [1,1,0,0,0,0|2,0,0]=4 111 B7R0.6 CC(=O)CCN(C)C 5108147 [1,1,0,0,0,0|2,0,0]=4 112 B7R0.6 CC(C)CCC(=N)N 4012910 [1,1,0,0,0,0|2,0,0]=4 113 B7R0.6 CC(C)CCC(=N)N 4091144 [1,1,0,0,0,0|2,0,0]=4 114 B7R0.6 CC(C)NCC(=O)O 4028411 [1,1,0,0,0,0|1,0,0]=3 115 B7R0.6 CC(C)OCC(=O)O 4020858 [1,1,0,0,0,0|1,0,0]=3 116 B7R0.6 CC(C)SCC(=O)O 4028613 [1,1,0,0,0,0|1,0,0]=3 117 B7R0.13 CC(C)(CN)C(=O)O 4020272 [0,1,0,0,1,0|1,0,0]=3 118 B7R0.13 COC(C)(C)C(=O)O 4021500 [0,1,0,0,1,0|1,0,0]=3 119 B7R0.15 CCC(NC)C(N)=O 4029111 [0,1,0,0,1,0|1,0,0]=3 120 B7R0.15 CCC(OC)C(=O)O 4020880 [0,1,0,0,1,0|0,0,0]=2 121 B9R0.7 CC(C)C(=O)NCC(=O)O 4029604 [0,1,0,0,0,1|1,0,1]=4 122 B9R0.7 CC(C)N(C)CCC(=O)O 4028345 [0,1,0,0,0,1|1,0,0]=3 123 B9R0.7 CC(C)N(C)CCC(=O)O 4091071 [0,1,0,0,0,1|1,0,0]=3 124 B9R0.23 CCN(C)C(C)CC(=O)O 4028645 [0,1,0,0,0,1|1,0,0]=3 125 B9R0.42 CCC(=O)NC(C)C(=O)O 4026814 [0,1,0,0,0,1|1,0,1]=4 126 B9R0.42 CCC(C)NC(=O)C(=O)O 4027251 [0,1,0,0,0,1|0,0,1]=3 127 B9R0.42 CCN(C)CC(C)C(=O)O 4027257 [0,1,0,0,0,1|1,0,0]=3 128 B9R0.42 CCN(C)CC(C)C(=O)O 4088844 [0,1,0,0,0,1|1,0,0]=3 129 B9R0.64 CC(C)(C#N)CCC(=O)O 4110676 [0,1,0,0,0,1|1,0,1]=4 130 B9R0.29 CCC(C(=O)O)N(C)CC 4028284 [0,2,0,0,0,0|1,0,0]=3 131 B9R0.32 CCS(=O)(=O)C(C)C(=O)O 4028340 [0,2,0,0,0,0|2,0,0]=4 132 B9R0.41 CCC(CC)C(N)C(=O)O 4040457 [0,2,0,0,0,0|0,0,0]=2 133 B9R0.41 CCN(CC)C(=O)C(=O)O 4028867 [0,2,0,0,0,0|1,0,1]=4 134 B9R0.4 CCCCC(N)CC(=O)O 4012458 [0,2,0,0,0,0|1,0,0]=3 135 B9R0.4 COCCN(C)CC(=O)O 4017705 [0,2,0,0,0,0|1,0,0]=3 136 B9R0.4 COCCN(C)CC(=O)O 4088892 [0,2,0,0,0,0|1,0,0]=3 137 B9R0.4 COCCN(C)CC(=O)O 4091213 [0,2,0,0,0,0|1,0,0]=3 138 B9R0.53 CC(=O)NC(C)CC(=O)O 4027009 [0,2,0,0,0,0|0,0,1]=3 139 B9R0.26 CCN(CC)C\C(N)=N\O 4034226 [0,2,0,0,0,0|2,0,0]=4 140 B9R0.22 CCC(C)(C)NC(=O)CCl 4028628 [0,2,0,0,0,0|2,0,0]=4 141 B9R0.11 CC(C)S(=O)(=O)CC(=O)O 4027959 [0,2,0,0,0,0|2,0,0]=4 142 B7R1.1 BrCC1CCOC1 4037584 [1,0,0,1,0,0|1,0,1]=4 143 B7R1.1 CCC1CCNC1 4018760 [1,0,0,1,0,0|1,0,1]=4 144 B7R1.1 NCC1CCOC1 4037969 [1,0,0,1,0,0|1,0,1]=4 145 B7R1.2 CC1CNC(=O)C1 4026755 [1,0,0,1,0,0|1,0,0]=3 146 B7R1.2 CC1CNC(=O)O1 4043936 [1,0,0,1,0,0|2,0,0]=4 147 B7R1.2 CC1COC(=O)N1 4045335 [1,0,0,1,0,0|2,0,0]=4 148 B7R1.2 N[C@@H]1CC[C@H](O)C1 4037758 [1,0,0,1,0,0|1,0,1]=4 149 B7R1.6 CNCC1CCC1 4031455 [1,0,0,1,0,0|2,0,0]=4 150 B7R1.6 N#CCC1CCC1 4031421 [1,0,0,1,0,0|1,0,1]=4 151 B7R1.6 NCCC1CCC1 4036646 [1,0,0,1,0,0|1,0,1]=4 152 B7R1.10 CCN1CC(O)C1 4042847 [1,0,0,1,0,0|1,0,1]=4 153 B7R1.20 CC(=O)CC1CC1 4002838 [1,0,0,1,0,0|1,0,0]=3 154 B9R1.35 CN1CCC(C(=O)O)C1 4003798 [0,0,0,1,0,1|1,0,0]=3 155 B9R1.35 CN1CCC(C(=O)O)C1 4087795 [0,0,0,1,0,1|1,0,0]=3 156 B9R1.49 CC1CCNC(=O)CC1 4041565 [0,0,0,1,0,1|1,0,0]=3 157 B9R1.49 CC1CNC(=O)CCN1 4017913 [0,0,0,1,0,1|2,0,0]=4 158 B9R1.84 O=C(O)CCC1CCC1 4030352 [0,0,0,1,0,1|0,0,0]=2 159 B9R1.41 CN1CCC[C@H]1C(=O)O 4030671 [0,1,0,1,0,0|1,0,0]=3 160 B9R1.41 CN1CSC[C@H]1C(=O)O 4035601 [0,1,0,1,0,0|1,0,0]=3 161 B9R1.41 C[C@@H]1OCC[C@H]1C(=O)O 4085092 [0,1,0,1,0,0|0,0,0]=2 162 B9R1.7 CNCC1CCC(=O)N1 4111539 [0,1,0,1,0,0|2,0,0]=4 163 B9R1.13 O=C(O)CC1CCCN1 4004817 [0,1,0,1,0,0|0,0,0]=2 164 B9R1.13 O=C(O)CC1CCOC1 4004832 [0,1,0,1,0,0|0,0,0]=2 165 B9R1.13 O=C(O)CN1CCCC1 4088005 [0,1,0,1,0,0|1,0,0]=3 166 B9R1.13 O=C(O)CN1CCCC1 4401694 [0,1,0,1,0,0|1,0,0]=3 167 B9R1.38 CC1CC(=O)NC1(C)C 4044938 [0,1,0,1,0,0|1,0,0]=3 168 B9R1.48 CC1CCCCC(=O)N1 4085312 [0,1,0,1,0,0|2,0,0]=4 169 B9R1.2 CCC1COCC(=O)N1 4027565 [0,1,0,1,0,0|1,0,0]=3 170 B9R1.2 CCN1CCNC(=O)C1 4044495 [0,1,0,1,0,0|2,0,0]=4 171 B9R1.2 CC[C@@H]1C[C@H](O)CCN1 4073239 [0,1,0,1,0,0|1,0,1]=4 172 B9R1.128 NCC1(CC(=O)O)CC1 4039681 [0,1,0,1,0,0|0,0,0]=2 173 B9R1.23 CN1CC(CBr)CC1=O 4072621 [0,1,0,1,0,0|2,0,0]=4 174 B9R1.23 CN1CC(CN)CC1=O 4003814 [0,1,0,1,0,0|2,0,0]=4 175 B9R1.23 CN1CC(CO)CC1=O 4003813 [0,1,0,1,0,0|2,0,0]=4 176 B9R1.170 O=C(O)CC1CC1(F)F 4037447 [0,1,0,1,0,0|1,0,0]=3 177 B9R1.146 CC1(N)CCS(=O)(=O)C1 4100780 [0,1,0,1,0,0|1,0,1]=4 178 B9R2.143 O=C(O)C1CC12CC2 4012322 [0,0,0,2,0,0|0,0,0]=2 179 B5R0.5 CC(C)C(=N)N 4034735 [1,0,0,0,1,0|2,0,0]=4 180 B5R0.5 CC(C)C(=N)N 4088764 [1,0,0,0,1,0|2,0,0]=4