0 B9R0.7 CC(=O)N(C)CCC(=O)O CS-0212568 [0,0,0,0,0,0|3,0,0]=3 1 B9R0.7 CC(=O)OC[C@@H](N)C(=O)O CS-0199359 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.7 CC(=O)SC[C@@H](C)C(=O)O CS-W010858 [0,0,0,0,0,0|3,0,0]=3 3 B9R0.7 CC(C)CCC(N)C(=O)O CS-0261172 [0,0,0,0,0,0|2,0,1]=3 4 B9R0.7 NC(=O)CC[C@H](N)C(N)=O CS-0208880 [0,0,0,0,0,0|2,0,0]=2 5 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O CS-0208769 [0,0,0,0,0,0|1,0,0]=1 6 B9R0.7 NC(=O)[C@H](N)CCC(=O)O CS-0196933 [0,0,0,0,0,0|1,0,0]=1 7 B9R0.7 NC(=O)[C@H](N)CCC(=O)O CS-0209066 [0,0,0,0,0,0|1,0,0]=1 8 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O CS-0201583 [0,0,0,0,0,0|0,0,0]=0 9 B9R0.7 O=C(O)CCC(=O)C(=O)O CS-0167214 [0,0,0,0,0,0|1,0,1]=2 10 B9R0.7 O=C(O)CCC(=O)C(=O)O CS-0912437 [0,0,0,0,0,0|1,0,1]=2 11 B9R0.7 O=C(O)CC[C@H](Cl)C(=O)O CS-0697917 [0,0,0,0,0,0|1,0,0]=1 12 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] CS-0450762 [0,0,0,0,0,0|1,0,3]=4 13 B8R0.8 C=CCSC(C)C(=O)O CS-0667226 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.8 CC#CCC(N)C(=O)O CS-0235011 [1,0,0,0,0,0|1,0,2]=4 15 B8R0.8 CC(NCCO)C(=O)O CS-0902583 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.8 CCCCC(N)C(N)=O CS-0616070 [1,0,0,0,0,0|2,0,1]=4 17 B8R0.8 CCOC[C@H](N)C(=O)O CS-0237212 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.8 CCSC[C@H](N)C(=O)O CS-0539175 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.8 COCCC(N)C(=O)O CS-0065907 [1,0,0,0,0,0|2,0,0]=3 20 B8R0.8 NCCC[C@H](N)C(=O)O CS-0201664 [1,0,0,0,0,0|1,0,1]=3 21 B8R0.8 NOCCC(N)C(=O)O CS-1020981 [1,0,0,0,0,0|2,0,0]=3 22 B8R0.9 C=C[C@H](N)CCC(=O)O CS-0545843 [1,0,0,0,0,0|1,0,0]=2 23 B8R0.9 CCC(C)CCC(=O)O CS-0199329 [1,0,0,0,0,0|2,0,1]=4 24 B8R0.9 O=C(O)CCC(=O)NO CS-0158394 [1,0,0,0,0,0|2,0,1]=4 25 B8R0.28 C=C(C)CCCC(=O)O CS-0235951 [1,0,0,0,0,0|2,0,0]=3 26 B8R0.28 CC(=O)CCOC(C)=O CS-0155058 [1,0,0,0,0,0|3,0,0]=4 27 B8R0.28 CC(C)CCCC(=O)O CS-0096310 [1,0,0,0,0,0|2,0,1]=4 28 B8R0.28 NC(=O)CCC[N+](=O)[O-] CS-0512902 [1,0,0,0,0,0|2,0,1]=4 29 B8R0.28 NC(=O)CNCC(N)=O CS-0257143 [1,0,0,0,0,0|3,0,0]=4 30 B8R0.28 NC(=O)CSCC(=O)O CS-0246637 [1,0,0,0,0,0|2,0,0]=3 31 B8R0.28 O=C([O-])CCCC(=O)[O-] CS-0445047 [1,0,0,0,0,0|0,0,2]=3 32 B10R0.13 CC(=O)O[C@H](C)[C@H](N)C(=O)O CS-0162359 [0,1,0,0,0,0|2,0,0]=3 33 B10R0.43 CC(C)(CCC(=O)O)[N+](=O)[O-] CS-0308960 [0,1,0,0,0,0|2,0,1]=4 34 B10R0.43 CC(C)CCC(C)(N)C(=O)O CS-0248186 [0,1,0,0,0,0|2,0,1]=4 35 B10R0.43 O=C(O)CCC(F)(F)C(=O)O CS-W001554 [0,1,0,0,0,0|1,0,0]=2 36 B10R0.57 COC(=O)[C@@H](C)CSC(C)=O CS-0363164 [0,1,0,0,0,0|3,0,0]=4 37 B10R0.57 COC(=O)[C@H](N)CCC(=O)O CS-0187435 [0,1,0,0,0,0|0,0,0]=1 38 B10R0.57 COC(=O)[C@H](N)CCC(N)=O CS-0172476 [0,1,0,0,0,0|1,0,0]=2 39 B10R0.82 N[C@@H](CCC(=O)O[K])C(=O)O CS-0449075 [0,1,0,0,0,0|0,0,0]=1 40 B10R0.84 CNC(CCC(N)=O)C(=O)O CS-0510742 [0,1,0,0,0,0|1,0,0]=2 41 B10R0.92 CC(C)(C)CCC(N)C(=O)O CS-0272691 [0,1,0,0,0,0|2,0,1]=4 42 B10R0.92 CS(=O)(=O)CCC(N)C(=O)O CS-0201659 [0,1,0,0,0,0|1,0,1]=3 43 B10R0.92 CS(=O)(=O)CC[C@@H](N)C(=O)O CS-0452265 [0,1,0,0,0,0|1,0,1]=3 44 B10R0.92 N[C@@H](COS(=O)(=O)O)C(=O)O CS-0181950 [0,1,0,0,0,0|2,0,0]=3 45 B10R0.93 C[C@H](NC(=O)C(=O)O)C(=O)O CS-0770245 [0,1,0,0,0,0|2,0,1]=4 46 B10R0.93 N[C@@H](C[C@H](N)C(=O)O)C(=O)O CS-0053414 [0,1,0,0,0,0|0,0,0]=1 47 B10R1.13 C=C1CCC(C(=O)O)CC1 CS-0539468 [0,0,0,1,0,0|3,0,0]=4 48 B10R1.13 O=C(O)C1CCC(O)CN1 CS-0138318 [0,0,0,1,0,0|1,0,1]=3 49 B10R1.13 O=C(O)[C@H]1CC[C@@H](O)CN1 CS-0058630 [0,0,0,1,0,0|1,0,1]=3 50 B10R1.13 O=C1CNC(C(=O)O)CN1 CS-0134030 [0,0,0,1,0,0|2,0,0]=3 51 B10R1.83 CC1(C)[C@@H](C(=O)O)C[C@H]1N CS-0287424 [0,0,0,1,0,0|2,0,1]=4 52 B10R1.359 O=C(O)C1CCS(=O)(=O)C1 CS-0060828 [0,0,0,1,0,0|2,0,1]=4 53 B10R1.359 O=C(O)C1CCS(=O)(=O)N1 CS-W023143 [0,0,0,1,0,0|1,0,1]=3 54 B10R1.470 C[C@]1(C(=O)O)CCC(=O)N1 CS-0506147 [0,0,0,1,0,0|2,0,0]=3 55 B8R0.23 C=C(Br)C[C@H](N)C(=O)O CS-0196813 [0,0,0,0,1,0|2,0,0]=3 56 B8R0.23 C=C(C)C[C@@H](N)C(=O)O CS-0504381 [0,0,0,0,1,0|2,0,0]=3 57 B8R0.23 C=C(C)C[C@H](N)C(=O)O CS-0040778 [0,0,0,0,1,0|2,0,0]=3 58 B8R0.23 CC(=O)CC(C)C(=O)O CS-0054789 [0,0,0,0,1,0|2,0,0]=3 59 B8R0.23 CC(C)[C@H](N)CC(=O)O CS-0038142 [0,0,0,0,1,0|2,0,1]=4 60 B8R0.23 CC(NC(N)=O)C(=O)O CS-0307440 [0,0,0,0,1,0|3,0,0]=4 61 B8R0.23 CN(C)C[C@H](N)C(=O)O CS-0199765 [0,0,0,0,1,0|3,0,0]=4 62 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O CS-0158222 [0,0,0,0,1,0|1,0,1]=3 63 B8R0.23 C[C@H](CC(=O)O)C(=O)O CS-0200145 [0,0,0,0,1,0|1,0,0]=2 64 B8R0.23 C[C@H](NC(N)=O)C(=O)O CS-0235093 [0,0,0,0,1,0|3,0,0]=4 65 B8R0.23 NC(CC(=O)O)C(=O)[O-] CS-0310543 [0,0,0,0,1,0|0,0,1]=2 66 B8R0.23 O=C(O)C[C@H](Br)C(=O)O CS-0571726 [0,0,0,0,1,0|1,0,0]=2 67 B8R0.23 O=C(O)\C=C(/F)C(=O)O CS-0652245 [0,0,0,0,1,0|1,0,2]=4 68 B8R0.23 O=C([O-])CC(O)C(=O)[O-] CS-0620307 [0,0,0,0,1,0|1,0,2]=4 69 B10R0.96 C[C@H](CCC(=O)O)CC(=O)O CS-0466011 [0,0,0,0,0,1|1,0,0]=2 70 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O CS-W010557 [0,0,0,0,0,1|0,0,0]=1 71 B10R0.98 CC(=O)N(C)CCCC(=O)O CS-0232794 [0,0,0,0,0,1|3,0,0]=4 72 B10R0.98 CC(=O)NCC[C@H](N)C(=O)O CS-0689098 [0,0,0,0,0,1|1,0,0]=2 73 B10R0.98 CC(=O)OCC[C@H](N)C(=O)O CS-0261097 [0,0,0,0,0,1|1,0,0]=2 74 B10R0.98 CC(C)CCCC(N)C(=O)O CS-0510724 [0,0,0,0,0,1|2,0,1]=4 75 B7R0.4 C=CCNCC(=O)O CS-0170873 [2,0,0,0,0,0|2,0,0]=4 76 B7R0.4 C=CCSCC(=O)O CS-0216467 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.4 CSCCCC(=O)O CS-0261815 [2,0,0,0,0,0|2,0,0]=4 78 B7R0.4 NC(=O)CCCCO CS-0236568 [2,0,0,0,0,0|1,0,1]=4 79 B7R0.4 NCCCCC(=O)O CS-0214159 [2,0,0,0,0,0|1,0,1]=4 80 B7R0.4 O=CNCCC(=O)O CS-0512115 [2,0,0,0,0,0|1,0,0]=3 81 B7R0.5 C#CCC(N)C(=O)O CS-0043990 [2,0,0,0,0,0|0,0,2]=4 82 B7R0.5 C=CC[C@@H](N)C(=O)O CS-0020004 [2,0,0,0,0,0|0,0,1]=3 83 B7R0.5 CC(CCN)C(=O)O CS-0308023 [2,0,0,0,0,0|2,0,0]=4 84 B7R0.5 CC(NC=O)C(=O)O CS-0201634 [2,0,0,0,0,0|2,0,0]=4 85 B7R0.5 CCCC(Br)C(=O)O CS-0622324 [2,0,0,0,0,0|1,0,1]=4 86 B7R0.5 CCCC(O)C(=O)O CS-0062341 [2,0,0,0,0,0|1,0,1]=4 87 B7R0.5 CCC[C@H](N)C(N)=O CS-0120151 [2,0,0,0,0,0|1,0,1]=4 88 B7R0.5 C[C@H](NC=O)C(=O)O CS-0201635 [2,0,0,0,0,0|2,0,0]=4 89 B7R0.5 NCCC(N)C(=O)O CS-0521573 [2,0,0,0,0,0|1,0,0]=3 90 B7R0.5 NCC[C@@H](N)C(=O)O CS-W005155 [2,0,0,0,0,0|1,0,0]=3 91 B7R0.5 NCC[C@H](N)C(=O)O CS-0447015 [2,0,0,0,0,0|1,0,0]=3 92 B7R0.5 N[C@@H](CCBr)C(=O)O CS-W010140 [2,0,0,0,0,0|1,0,0]=3 93 B7R0.5 O=C(O)C(Br)CCBr CS-0340260 [2,0,0,0,0,0|2,0,0]=4 94 B7R0.6 CC(N)CCC(=O)O CS-0262263 [2,0,0,0,0,0|0,0,1]=3 95 B7R0.6 C[C@H](N)CCC(=O)O CS-0526945 [2,0,0,0,0,0|0,0,1]=3 96 B7R0.6 NC(=O)CCC(=O)O CS-0094544 [2,0,0,0,0,0|0,0,1]=3 97 B7R0.6 O=C(O)CCC(=O)O CS-0504137 [2,0,0,0,0,0|1,0,1]=4 98 B9R0.6 CCCC(C)C(N)C(=O)O CS-0230097 [1,1,0,0,0,0|1,0,1]=4 99 B9R0.13 CCCC[C@H](NC)C(=O)O CS-0210729 [1,1,0,0,0,0|1,0,1]=4 100 B9R0.47 C#CCCC[C@H](N)C(=O)O CS-0266252 [1,1,0,0,0,0|1,0,1]=4 101 B9R0.47 C=CCCC[C@H](N)C(=O)O CS-0186171 [1,1,0,0,0,0|1,0,0]=3 102 B9R0.47 C=CCCOC(C)C(=O)O CS-0251961 [1,1,0,0,0,0|2,0,0]=4 103 B9R0.47 NCCCC[C@@H](N)C(=O)O CS-0086618 [1,1,0,0,0,0|1,0,1]=4 104 B9R0.47 NCCCC[C@H](N)C(=O)O CS-W010478 [1,1,0,0,0,0|1,0,1]=4 105 B9R0.1 C=C(C)CCCC(=O)OC CS-0160700 [1,1,0,0,0,0|2,0,0]=4 106 B9R0.1 COC(=O)CCNC(C)=O CS-0662351 [1,1,0,0,0,0|2,0,0]=4 107 B9R0.1 COC(=O)CSCC(=O)O CS-0161691 [1,1,0,0,0,0|1,0,0]=3 108 B9R0.53 CC(=O)NC(C)CC(=O)O CS-0276848 [1,1,0,0,0,0|2,0,0]=4 109 B9R0.53 C\C(=C/C(=O)O)CC(=O)O CS-0356558 [1,1,0,0,0,0|0,0,2]=4 110 B9R0.56 NS(=O)(=O)CCCC(=O)O CS-0204233 [1,1,0,0,0,0|1,0,1]=4 111 B9R0.56 O=C(O)CCCP(=O)(O)O CS-0210890 [1,1,0,0,0,0|1,0,0]=3 112 B9R0.11 O=C(O)CC(F)(F)C(=O)O CS-0130150 [0,1,0,0,1,0|1,0,0]=3 113 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O CS-0138009 [0,1,0,0,1,0|0,0,0]=2 114 B9R0.79 CC(C(=O)O)C(N)C(=O)O CS-W018217 [0,1,0,0,1,0|0,0,0]=2 115 B9R0.79 NC(C(=O)O)C(O)C(=O)O CS-0206811 [0,1,0,0,1,0|0,0,0]=2 116 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O CS-0441617 [0,1,0,0,1,0|1,0,0]=3 117 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O CS-0160151 [0,1,0,0,1,0|1,0,0]=3 118 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O CS-0466042 [0,1,0,0,1,0|1,0,0]=3 119 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O CS-0972890 [0,1,0,0,1,0|1,0,0]=3 120 B11R0.150 CC(CCC(C)C(=O)O)C(=O)O CS-0199136 [0,1,0,0,0,1|1,0,0]=3 121 B11R0.150 CC(SSC(C)C(=O)O)C(=O)O CS-0205321 [0,1,0,0,0,1|2,0,0]=4 122 B11R0.120 COC(=O)CC[C@@H](N)C(=O)OC CS-0197766 [0,2,0,0,0,0|0,0,0]=2 123 B11R0.120 COC(=O)CC[C@H](C)C(=O)OC CS-0321547 [0,2,0,0,0,0|1,0,0]=3 124 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC CS-0094331 [0,2,0,0,0,0|0,0,0]=2 125 B11R0.141 CCNC(=O)CC[C@@H](N)C(=O)O CS-1046160 [0,2,0,0,0,0|1,0,0]=3 126 B9R1.6 O=C(O)C1CCCCN1 CS-0043825 [1,0,0,1,0,0|1,0,1]=4 127 B9R1.6 O=C(O)C1CCSCN1 CS-0129032 [1,0,0,1,0,0|2,0,0]=4 128 B9R1.35 C=C1CCC(C(=O)O)C1 CS-0748655 [1,0,0,1,0,0|2,0,0]=4 129 B9R1.35 NC(=O)C1CCC(=O)N1 CS-0130439 [1,0,0,1,0,0|1,0,0]=3 130 B9R1.35 O=C1CC(C(=O)O)CS1 CS-0184651 [1,0,0,1,0,0|2,0,0]=4 131 B9R1.35 O=C1CNC(C(=O)O)C1 CS-0050785 [1,0,0,1,0,0|2,0,0]=4 132 B9R1.35 O=C1N[C@H](C(=O)O)CO1 CS-0099760 [1,0,0,1,0,0|1,0,0]=3 133 B9R1.69 CC1CCC(=O)NC1=O CS-0061420 [1,0,0,1,0,0|2,0,0]=4 134 B9R1.69 NC1CCC(=O)NC1=O CS-0162424 [1,0,0,1,0,0|1,0,0]=3 135 B9R1.69 N[C@@H]1CCC(=O)NC1=O CS-0129554 [1,0,0,1,0,0|1,0,0]=3 136 B9R1.110 NC(C(=O)O)C1CCC1 CS-D0530 [1,0,0,1,0,0|1,0,1]=4 137 B9R1.112 NC(CC1CC1)C(=O)O CS-0171563 [1,0,0,1,0,0|1,0,1]=4 138 B9R1.163 NC1(C(=O)O)CCOC1 CS-0003965 [1,0,0,1,0,0|2,0,0]=4 139 B9R1.161 NC(=O)[C@H]1C[C@H]1C(=O)O CS-0474007 [1,0,0,1,0,0|1,0,0]=3 140 B9R1.161 O=C(O)C1CC1C(=O)O CS-0141448 [1,0,0,1,0,0|0,0,0]=2 141 B9R1.161 O=C(O)[C@@H]1O[C@H]1C(=O)O CS-0446134 [1,0,0,1,0,0|1,0,0]=3 142 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O CS-0053574 [1,0,0,1,0,0|0,0,0]=2 143 B11R1.175 O=C(O)[C@@H]1CC[C@H](C(=O)O)O1 CS-0054082 [0,0,0,1,0,1|1,0,0]=3 144 B11R1.220 NC1(C(=O)O)CCC(=O)CC1 CS-0450614 [0,1,0,1,0,0|1,0,0]=3 145 B11R1.1389 NC1(C(=O)O)CC(C(=O)O)C1 CS-0464173 [0,1,0,1,0,0|0,0,0]=2 146 B11R1.1389 N[C@]1(C(=O)O)C[C@H](C(=O)O)C1 CS-0019788 [0,1,0,1,0,0|0,0,0]=2 147 B11R1.22 COC(=O)[C@@H]1CNC(=O)CN1 CS-0109587 [0,1,0,1,0,0|2,0,0]=4 148 B11R1.22 COC(=O)[C@H]1CCC(=O)NC1 CS-0477244 [0,1,0,1,0,0|2,0,0]=4 149 B11R1.90 O=C(O)CCC1CCOC1=O CS-0319028 [0,1,0,1,0,0|1,0,0]=3 150 B11R1.90 O=C(O)CCN1CCOC1=O CS-0158332 [0,1,0,1,0,0|2,0,0]=4 151 B11R1.90 O=C(O)CSC1CCOC1=O CS-0222921 [0,1,0,1,0,0|2,0,0]=4 152 B11R1.853 COC(=O)C1CC(C(=O)O)C1 CS-0051677 [0,1,0,1,0,0|1,0,0]=3 153 B11R1.885 COC(=O)C1(C)CCC(=O)C1 CS-0049224 [0,1,0,1,0,0|2,0,0]=4 154 B7R0.2 C=CC(C)CC(=O)O CS-0243291 [1,0,0,0,1,0|2,0,0]=4 155 B7R0.2 CCC(N)CC(=O)O CS-0172209 [1,0,0,0,1,0|1,0,1]=4 156 B7R0.2 CC[C@@H](N)CC(=O)O CS-0172026 [1,0,0,0,1,0|1,0,1]=4 157 B7R0.2 CC[C@H](N)CC(=O)O CS-0153929 [1,0,0,0,1,0|1,0,1]=4 158 B7R0.2 CC[C@H](N)CC(=O)O CS-0172024 [1,0,0,0,1,0|1,0,1]=4 159 B7R0.2 NCC(N)CC(=O)O CS-0260960 [1,0,0,0,1,0|1,0,1]=4 160 B7R0.16 CC(O)C(N)C(=O)O CS-0154977 [0,0,0,0,2,0|1,0,1]=4 161 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O CS-0201886 [0,0,0,0,2,0|1,0,1]=4 162 B7R0.16 O=C(O)C(F)C(=O)O CS-0469892 [0,0,0,0,2,0|1,0,0]=3 163 B9R0.4 CCCCC(N)CC(=O)O CS-0447568 [1,0,0,0,0,1|1,0,1]=4 164 B9R0.55 NC(=O)CCCCC(N)=O CS-0149939 [1,0,0,0,0,1|2,0,0]=4 165 B9R0.55 O=C(O)CCCCC(=O)O CS-0833959 [1,0,0,0,0,1|0,0,0]=2 166 B9R0.55 O=C(O)CCNCC(=O)O CS-1057688 [1,0,0,0,0,1|0,0,0]=2 167 B9R0.55 O=C(O)\C=C\CCC(=O)O CS-0468838 [1,0,0,0,0,1|0,0,1]=3 168 B9R0.55 O=C([O-])CCCCC(=O)[O-] CS-0455468 [1,0,0,0,0,1|0,0,2]=4 169 B11R0.85 CN(CCC(=O)O)CCC(=O)O CS-0300430 [0,0,0,0,0,2|2,0,0]=4 170 B11R0.85 O=C(O)CCC(=O)NCC(=O)O CS-0201724 [0,0,0,0,0,2|1,0,1]=4 171 B11R0.85 O=C(O)CCS(=O)CCC(=O)O CS-0234187 [0,0,0,0,0,2|2,0,0]=4 172 B11R0.29 CC(=O)C(C)CCCCC(=O)O CS-0272288 [0,0,0,0,0,2|2,0,0]=4 173 B11R0.29 CC(=O)NCSC[C@H](N)C(=O)O CS-W010398 [0,0,0,0,0,2|1,0,0]=3 174 B11R0.29 N=C(N)NCCCC(N)C(=O)O CS-0210528 [0,0,0,0,0,2|2,0,0]=4 175 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O CS-0187166 [0,0,0,0,0,2|2,0,0]=4 176 B11R0.29 N=C(N)NOCCC(N)C(=O)O CS-0504369 [0,0,0,0,0,2|2,0,0]=4 177 B11R0.29 N=C(N)NOCC[C@H](N)C(=O)O CS-0013477 [0,0,0,0,0,2|2,0,0]=4