0 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O Z1205493806 [0,0,0,0,0,0|0,0,2]=2 1 B9R0.32 CCC(C)(C)C(N)C(=O)O Z2429425649 [0,0,0,0,0,0|2,0,1]=3 2 B9R0.32 CCC(C)(O)C(O)C(=O)O Z1205494592 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.2 CC(CN)C(F)C(=O)O Z3556611783 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.2 CC/C(=C(\C)/C(=O)O)/C Z1642058353 [1,0,0,0,0,0|2,0,1]=4 5 B8R0.2 CCC(C)C(=O)C(=O)O Z1205493610 [1,0,0,0,0,0|1,0,0]=2 6 B8R0.2 CCC(C)C(C)C(=O)O Z792363910 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.2 CCC(C)C(N)C(=O)O Z104473608 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O Z1203578023 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O Z1203578040 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O Z1201618644 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O Z756427442 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.13 CNC(=O)C(C)(C)CN Z878097856 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.13 COC(=O)C(C)(C)CN Z1415893842 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.27 CC(C(=O)O)C(C)(C)C Z792377250 [1,0,0,0,0,0|1,0,1]=3 15 B8R0.27 CC(C)(C)C(=O)C(=O)O Z1187714783 [1,0,0,0,0,0|0,0,0]=1 16 B8R0.27 CC(C)(C)C(N)C(=O)O Z217166134 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.27 CC(C)(C)C(O)C(=O)O Z803056544 [1,0,0,0,0,0|0,0,2]=3 18 B8R0.27 CC(C)(C)[C@H](N)C(=O)N Z1274177433 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.27 CC(C)(C)[C@H](N)C(=O)O Z425412414 [1,0,0,0,0,0|1,0,1]=3 20 B8R0.27 CC(C)(O)C(O)C(=O)O Z1205493888 [1,0,0,0,0,0|0,0,2]=3 21 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O Z1205494143 [1,0,0,0,0,0|0,0,2]=3 22 B8R0.27 CC(C)(S)C(N)C(=O)O Z203244248 [1,0,0,0,0,0|1,1,1]=4 23 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O Z234896485 [1,0,0,0,0,0|1,1,1]=4 24 B8R0.27 CC(C)(S)[C@H](N)C(=O)O Z359371356 [1,0,0,0,0,0|1,1,1]=4 25 B8R0.27 CC(C)C(=O)C(C)(C)C Z513735834 [1,0,0,0,0,0|2,0,1]=4 26 B8R0.34 C=CC(C)(C)CC(=O)O Z1198162637 [1,0,0,0,0,0|1,0,2]=4 27 B8R0.34 CC(=O)NC(C)(C)CO Z68299519 [1,0,0,0,0,0|2,0,0]=3 28 B8R0.34 CC(C)(C#N)CC(=O)O Z1205494237 [1,0,0,0,0,0|1,0,2]=4 29 B8R0.34 CC(C)(CN)CC(=O)O Z1723849148 [1,0,0,0,0,0|1,0,1]=3 30 B8R0.34 CC(C)(CO)CC(=N)N Z4074619777 [1,0,0,0,0,0|2,0,1]=4 31 B8R0.34 CC(O)(CN)CC(=O)O Z2379087949 [1,0,0,0,0,0|2,0,1]=4 32 B8R0.34 CCC(C)(C)CC(=O)O Z1198160089 [1,0,0,0,0,0|1,0,1]=3 33 B8R0.34 CCC(C)(C)OC(=O)C Z1198150536 [1,0,0,0,0,0|3,0,0]=4 34 B8R0.34 COC(C)(C)CC(=O)O Z1205494411 [1,0,0,0,0,0|2,0,1]=4 35 B10R1.83 CC1([C@H](C[C@H]1C(=O)O)N)C Z2307368764 [0,0,0,1,0,0|2,0,1]=4 36 B10R1.128 CC(=O)N1COCC1(C)C Z2027160972 [0,0,0,1,0,0|3,0,0]=4 37 B10R1.128 CC1(CCC=C1C(=O)O)C Z1205498101 [0,0,0,1,0,0|2,0,0]=3 38 B10R1.128 CC1(CCCC1C(=O)O)C Z1205494169 [0,0,0,1,0,0|2,0,1]=4 39 B10R1.128 CC1(CCNC1C(=O)O)C Z2301438439 [0,0,0,1,0,0|2,0,1]=4 40 B10R1.128 CC1(CNCC1C(=O)O)C Z1741975323 [0,0,0,1,0,0|2,0,1]=4 41 B10R1.315 CC1(C(=O)C(C1O)(C)C)C Z1255383074 [0,0,0,1,0,0|2,0,1]=4 42 B10R1.365 CC1(CCC1(N)C(=O)O)C Z5783123373 [0,0,0,1,0,0|2,0,1]=4 43 B7R0.2 CC(CN)CC(=O)O Z1436472873 [2,0,0,0,0,0|1,0,1]=4 44 B7R0.2 CC/C(=C/C(=O)O)/C Z2583321519 [2,0,0,0,0,0|1,0,1]=4 45 B7R0.2 CCC(C)CC(=O)O Z352782882 [2,0,0,0,0,0|1,0,1]=4 46 B7R0.5 NC(CCO)C(=O)O Z234896487 [2,0,0,0,0,0|1,0,1]=4 47 B7R0.5 N[C@@H](CCO)C(=O)O Z1172369006 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.5 N[C@H](CCO)C(=O)O Z608345098 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.16 C=C(C)C(=O)C(C)C Z1313486232 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.16 CC(=C(F)C(=O)O)C Z1205494362 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.16 CC(C)C(Br)C(=O)O Z203888738 [2,0,0,0,0,0|1,0,1]=4 52 B7R0.16 CC(C)C(C)C(=O)O Z756391682 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.16 CC(C)C(Cl)C(=O)O Z336080700 [2,0,0,0,0,0|1,0,1]=4 54 B7R0.16 CC(C)C(N)C(=O)O Z57127382 [2,0,0,0,0,0|1,0,1]=4 55 B7R0.16 CC(C)C(S)C(=O)O Z808230896 [2,0,0,0,0,0|0,1,1]=4 56 B7R0.16 CC(C)[C@@H](N)C(=O)O Z813018028 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.16 CC(C)[C@H](N)C(=O)O Z756430564 [2,0,0,0,0,0|1,0,1]=4 58 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [2,0,0,0,0,0|1,0,1]=4 59 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [2,0,0,0,0,0|1,0,1]=4 60 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [2,0,0,0,0,0|1,0,1]=4 61 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [2,0,0,0,0,0|1,0,1]=4 62 B7R0.11 C=CCC(C)(C)CO Z1255384026 [2,0,0,0,0,0|1,0,1]=4 63 B7R0.13 CC(=O)C(C)(C)CO Z1216812592 [2,0,0,0,0,0|0,0,1]=3 64 B7R0.13 CC(Br)(CBr)C(=O)O Z104503534 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.13 CC(C)(C#N)C(=O)O Z426041322 [2,0,0,0,0,0|1,0,1]=4 66 B7R0.13 CC(C)(CF)C(=O)O Z1205495490 [2,0,0,0,0,0|1,0,0]=3 67 B7R0.13 CC(C)(CN)C(=O)N Z431519836 [2,0,0,0,0,0|2,0,0]=4 68 B7R0.13 CC(C)(CN)C(=O)O Z2235387237 [2,0,0,0,0,0|1,0,0]=3 69 B7R0.13 CC(C)(CO)C(=O)O Z997726628 [2,0,0,0,0,0|0,0,0]=2 70 B7R0.13 CC(N)(CN)C(=O)O Z2050725177 [2,0,0,0,0,0|2,0,0]=4 71 B7R0.13 CC(N)(CO)C(=O)O Z1509051726 [2,0,0,0,0,0|1,0,0]=3 72 B7R0.13 CC(O)(CO)C(=O)O Z1205493767 [2,0,0,0,0,0|1,0,0]=3 73 B7R0.13 CCC(C)(Br)C(=O)O Z1198221945 [2,0,0,0,0,0|2,0,0]=4 74 B7R0.13 CCC(C)(C)C(=O)N Z995039228 [2,0,0,0,0,0|2,0,0]=4 75 B7R0.13 CCC(C)(C)C(=O)O Z995036360 [2,0,0,0,0,0|1,0,0]=3 76 B7R0.13 CCC(C)(N)C(=O)O Z317024736 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.13 CCC(C)(O)C(=O)O Z788000964 [2,0,0,0,0,0|2,0,0]=4 78 B7R0.13 CNC(C)(C)C(=O)O Z2381576028 [2,0,0,0,0,0|2,0,0]=4 79 B7R0.13 COC(C)(C)C(=O)O Z803492148 [2,0,0,0,0,0|2,0,0]=4 80 B7R0.13 CSC(C)(C)C(=O)O Z803544000 [2,0,0,0,0,0|2,0,0]=4 81 B7R0.14 C=CC(=O)C(C)(C)C Z940201244 [2,0,0,0,0,0|1,0,0]=3 82 B7R0.14 CC(C)(C)/C(=N/O)/N Z278180212 [2,0,0,0,0,0|2,0,0]=4 83 B7R0.14 CC(C)(C)C(=O)CN Z56800493 [2,0,0,0,0,0|1,0,1]=4 84 B7R0.14 CC(C)(C)C(=O)NO Z59181923 [2,0,0,0,0,0|1,0,0]=3 85 B7R0.9 CC(=O)CC(C)(C)C Z1171198845 [2,0,0,0,0,0|1,0,1]=4 86 B7R0.9 CC(C)(Br)CC(=O)O Z1262512457 [2,0,0,0,0,0|1,0,1]=4 87 B7R0.9 CC(C)(C)CC(=O)N Z278515142 [2,0,0,0,0,0|1,0,1]=4 88 B7R0.9 CC(C)(C)CC(=O)O Z104478420 [2,0,0,0,0,0|0,0,1]=3 89 B7R0.9 CC(C)(N)CC(=O)O Z1255523279 [2,0,0,0,0,0|1,0,1]=4 90 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [2,0,0,0,0,0|0,0,1]=3 91 B9R0.6 COCC(C)C(C)C(=O)O Z1321942658 [1,1,0,0,0,0|1,0,1]=4 92 B9R0.72 CC(C)(C)C(CO)C(=O)O Z1205656785 [1,1,0,0,0,0|0,0,2]=4 93 B9R0.72 CSC(C(=O)O)C(C)(C)C Z1645899704 [1,1,0,0,0,0|0,1,1]=4 94 B9R0.80 CC(C)(C)C(C)(C)C(=O)O Z1205493736 [1,1,0,0,0,0|1,0,1]=4 95 B9R0.80 CC(C)(O)C(F)(F)C(=O)O Z982139052 [1,1,0,0,0,0|1,0,1]=4 96 B9R0.11 CC(C)(CC(=O)O)C(F)F Z1934556434 [1,1,0,0,0,0|1,0,1]=4 97 B9R0.11 CC(N)C(C)(C)CC(=O)O Z4138536717 [1,1,0,0,0,0|1,0,1]=4 98 B9R0.58 CCCC(C)(C)CC(=O)O Z1198160073 [1,1,0,0,0,0|1,0,1]=4 99 B9R0.58 COCC(C)(C)CC(=O)O Z1434171899 [1,1,0,0,0,0|0,0,1]=3 100 B9R0.58 COCC(C)(N)CC(=O)O Z3379727619 [1,1,0,0,0,0|1,0,1]=4 101 B9R0.63 CC(CN)(CO)CC(=O)O Z1753012993 [1,1,0,0,0,0|0,0,1]=3 102 B9R1.132 N[C@H]1C(=O)OC[C@H]1CO Z4342606943 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.106 CC1(C(=O)NCC1O)C Z1889709990 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.202 CC1(CCNC1=O)CO Z1868060587 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.166 CC1(CCC1C(=O)O)C Z1205494629 [1,0,0,1,0,0|1,0,1]=4 106 B9R1.166 CC1(CNC1C(=O)O)C Z2690814529 [1,0,0,1,0,0|1,0,1]=4 107 B9R1.169 CC1(CC1(N)C(=O)O)C Z3674952394 [1,0,0,1,0,0|1,0,1]=4 108 B9R1.66 CC1(COCC(=O)N1)C Z1198274805 [1,0,0,1,0,0|2,0,0]=4 109 B9R1.125 CC1(CCC(=O)N1)CO Z1258978054 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.125 CC1(COC(=O)C1)CN Z4869170774 [1,0,0,1,0,0|1,0,1]=4 111 B9R1.125 CC1(COC(=O)N1)CO Z1255419299 [1,0,0,1,0,0|1,0,0]=3 112 B9R1.128 NCC1(CC1)CC(=O)O Z2310723116 [1,0,0,1,0,0|1,0,1]=4 113 B9R1.128 O=C(O)CC1(CC1)CO Z1205656498 [1,0,0,1,0,0|0,0,1]=3 114 B9R1.128 O=C(O)CC1(CC1)CS Z1205493686 [1,0,0,1,0,0|0,1,1]=4 115 B11R1.1047 NC1(CCC(=O)NC1=O)CO Z4185698723 [0,0,0,1,0,1|2,0,0]=4 116 B11R1.730 CC1(COCC(N1)C(=O)O)C Z1739253890 [0,0,0,1,0,1|1,0,1]=4 117 B11R1.1337 CC1(C(CC1(N)C(=O)O)O)C Z4327136860 [0,1,0,1,0,0|1,0,1]=4 118 B11R1.1337 CC1([C@H](C[C@]1(N)C(=O)O)O)C Z4358782518 [0,1,0,1,0,0|1,0,1]=4 119 B9R0.10 CC(C)(C)C(N)CC(=O)O Z1582263789 [1,0,0,0,0,1|1,0,1]=4 120 B9R0.10 CC(CC(=O)O)C(C)(C)C Z352782682 [1,0,0,0,0,1|1,0,1]=4 121 B9R0.57 C/C(=C\C(C)(C)C)/C(=O)O Z1868430509 [1,0,0,0,0,1|1,0,0]=3 122 B9R0.57 CC(C)(C)CC(N)C(=O)O Z1492781338 [1,0,0,0,0,1|1,0,1]=4 123 B9R0.57 CC(C)(C)CC(O)C(=O)O Z1041195612 [1,0,0,0,0,1|0,0,2]=4 124 B9R0.57 CC(CC(C)(C)C)C(=O)O Z1198149948 [1,0,0,0,0,1|1,0,1]=4 125 B9R0.57 CC(O)C(=O)OC(C)(C)C Z1272685061 [1,0,0,0,0,1|1,0,1]=4 126 B9R0.64 CC(C)(CN)OCC(=O)O Z5213301974 [1,0,0,0,0,1|1,0,1]=4 127 B9R0.64 CC(C)(CO)CCC(=O)[O-] Z4539765468 [1,0,0,0,0,1|0,0,2]=4 128 B9R0.64 CCC(C)(C)OCC(=O)O Z362795510 [1,0,0,0,0,1|1,0,1]=4