0 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,0,0,0,0,0|1,0,1]=2 1 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,0,0,0,0,0|0,0,2]=2 3 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,0,0,0,0,0|2,0,1]=3 4 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,0,0,0,0,0|2,0,1]=3 5 B8R0.23 CC(C)OC(=O)N(F)F PH009514 [0,0,0,0,0,0|4,0,0]=4 6 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.2 C=C(CO)CC(C)C T296279 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.2 C=CC(O)CC(C)C PH008414 [1,0,0,0,0,0|1,0,2]=4 10 B7R0.2 CC(C)CC(=O)C#N R260371 [1,0,0,0,0,0|1,0,1]=3 11 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [1,0,0,0,0,0|1,0,2]=4 12 B7R0.2 CC(C)OC(=O)CS S593931 [1,0,0,0,0,0|1,1,1]=4 13 B7R0.2 CC(C)OC(=O)NF PH009513 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.2 CN(C)CC(=O)NN CDS000357 [1,0,0,0,0,0|3,0,0]=4 16 B7R0.2 COC(=O)CC(C)Cl S559458 [1,0,0,0,0,0|3,0,0]=4 17 B7R0.2 COC(=O)NC(C)C PH006940 [1,0,0,0,0,0|3,0,0]=4 18 B7R0.5 CCCC(=C(C)C)C R289469 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.5 CCOC(C)C(=O)O CBR01494 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.5 CCSC(C)C(=O)O CBR01403 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.5 CNCC(C)C(=O)O CBR01429 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.5 NCCC(N)C(=O)O PH018181 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [1,0,0,0,0,0|0,0,1]=2 26 B7R0.6 CC(C)CCC(=N)N CBR00806 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.6 CC(C)CCC(=N)N PH014985 [1,0,0,0,0,0|2,0,1]=4 28 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,0,0,0,0,0|1,0,1]=3 29 B7R0.6 CC(C)COC(=O)N S362840 [1,0,0,0,0,0|2,0,0]=3 30 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,0,0,0,0,0|1,0,1]=3 31 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,0,0,0,0,0|1,0,1]=3 32 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,0,0,0,0,0|1,0,1]=3 33 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,0,0,0,0,0|1,0,1]=3 34 B9R0.10 CC(C)CC(N)S(=O)(=O)O PH008645 [0,1,0,0,0,0|2,0,1]=4 35 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,1,0,0,0,0|1,0,2]=4 36 B9R0.11 CC(C)CC(C)(N)C(=O)O PH011195 [0,1,0,0,0,0|1,0,1]=3 37 B9R0.23 CC(C)OC(=O)C(N)CO S949876 [0,1,0,0,0,0|2,0,1]=4 38 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,1,0,0,0,0|1,0,1]=3 39 B9R0.42 C=C(C)C(=O)OC(C)CC CDS010603 [0,1,0,0,0,0|3,0,0]=4 40 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [0,1,0,0,0,0|2,0,1]=4 41 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [0,1,0,0,0,0|2,0,1]=4 42 B9R0.42 CCN(C)CC(C)C(=O)O CBR01343 [0,1,0,0,0,0|2,0,1]=4 43 B9R0.57 CC(C)(C)NC(=O)C(=O)O CBR00207 [0,1,0,0,0,0|1,0,0]=2 44 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [0,1,0,0,0,0|1,0,1]=3 45 B9R0.57 CC(O)C(=O)NC(C)(C)C PH010090 [0,1,0,0,0,0|2,0,1]=4 46 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.35 O=C(O)[C@@H]1CC(CN1)O PH018681 [0,0,0,1,0,0|2,0,1]=4 48 B9R1.36 CC1(C=C(C(=O)C1)Br)C T227870 [0,0,0,1,0,0|2,0,0]=3 49 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,0,0,1,0,0|1,0,1]=3 50 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,0,0,1,0,0|2,0,1]=4 51 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,0,0,1,0,0|2,0,1]=4 52 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,0,0,1,0,0|1,0,1]=3 53 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,0,0,1,0,0|1,0,1]=3 54 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,0,0,0,1,0|2,0,1]=4 55 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,0,0,0,1,0|2,0,1]=4 56 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,0,0,0,1,0|2,0,1]=4 57 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,0,0,0,1,0|1,0,0]=2 58 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,0,0,0,1,0|2,0,1]=4 59 B9R0.7 C=C(C)C(=O)NCC(C)O ANV00013 [0,0,0,0,0,1|3,0,0]=4 60 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,0,0,0,0,1|1,0,0]=2 61 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [0,0,0,0,0,1|2,0,1]=4 62 B9R0.7 CC(C)CCC(=O)C(Cl)Cl R462357 [0,0,0,0,0,1|2,0,1]=4 63 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,0,0,0,0,1|2,0,1]=4 64 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,0,0,0,0,1|2,0,1]=4 65 B9R0.53 C/C(=C/C(=O)OC(C)C)/N R276480 [0,0,0,0,0,1|3,0,0]=4 66 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,0,0,0,0,1|1,0,1]=3 67 B6R0.1 [Li]OC(=O)CCC S813958 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.2 C=C(C)CC(C)C R289256 [2,0,0,0,0,0|1,0,0]=3 69 B6R0.2 CC(=O)NC(C)C S378992 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.2 CC(C)CC(=O)[O-] S693154 [2,0,0,0,0,0|0,0,1]=3 71 B6R0.2 CC(Cl)CC(=O)O S419621 [2,0,0,0,0,0|1,0,0]=3 72 B6R0.2 CN(C)CC(=O)Cl CDS013657 [2,0,0,0,0,0|2,0,0]=4 73 B6R0.4 C=CCCC(C)C R289442 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.4 CC/C=C/C(=O)Cl PH009861 [2,0,0,0,0,0|1,0,1]=4 75 B6R0.4 CCCC=C(C)C S419117 [2,0,0,0,0,0|2,0,0]=4 76 B6R0.4 CCCSC(=O)C CDS000298 [2,0,0,0,0,0|2,0,0]=4 77 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|1,0,1]=4 78 B6R0.4 CO/N=C/C(=O)O CDS023875 [2,0,0,0,0,0|2,0,0]=4 79 B6R0.4 O=C(O)CCCS CDS004545 [2,0,0,0,0,0|1,0,1]=4 80 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.3 CCC(O)C(=O)O CDS000492 [2,0,0,0,0,0|0,0,2]=4 82 B6R0.3 O=C(O)C(=O)O[Cs] S366196 [2,0,0,0,0,0|2,0,0]=4 83 B8R0.2 COC(=O)C(O)C(C)C CDS021214 [1,1,0,0,0,0|2,0,0]=4 84 B8R0.5 C/C=C/C(=O)NC(C)C PH006962 [1,1,0,0,0,0|2,0,0]=4 85 B8R0.24 C=C(CO)CC(C)(C)C S448338 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.24 C=CC(=O)NC(C)(C)C S601497 [1,1,0,0,0,0|2,0,0]=4 87 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [1,1,0,0,0,0|1,0,1]=4 88 B8R0.3 CCOC(=O)/C(=N/O)/C S942979 [1,1,0,0,0,0|2,0,0]=4 89 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [1,1,0,0,0,0|1,0,0]=3 90 B8R0.8 CSCCC(O)C(=O)O PH000120 [1,1,0,0,0,0|0,0,2]=4 91 B8R0.8 NCCCC(N)C(=O)O S594881 [1,1,0,0,0,0|1,0,1]=4 92 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [1,1,0,0,0,0|1,0,1]=4 93 B8R0.9 CC(=O)SCC(C)CCl S344397 [1,1,0,0,0,0|2,0,0]=4 94 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [1,1,0,0,0,0|2,0,0]=4 95 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [1,1,0,0,0,0|0,0,1]=3 96 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [1,1,0,0,0,0|1,0,1]=4 97 B8R0.29 CC(C)(N)CCC(=O)O T160458 [1,1,0,0,0,0|0,0,1]=3 98 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [1,1,0,0,0,0|0,0,2]=4 99 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [1,1,0,0,0,0|1,0,1]=4 100 B8R0.18 CC(=C(C#N)C(=O)O)C S112283 [0,1,0,0,1,0|1,0,1]=4 101 B8R0.18 CC(=O)/C(=N\O)/C(C)C PH009501 [0,1,0,0,1,0|1,0,1]=4 102 B8R0.27 CC(C)(C)C(=O)C(=O)O CDS001578 [0,1,0,0,1,0|0,0,0]=2 103 B8R0.27 CC(C)(S)C(N)C(=O)O S787019 [0,1,0,0,1,0|1,0,1]=4 104 B10R0.57 CCC(=O)/C(=C/CC(C)C)/C S84566 [0,1,0,0,0,1|2,0,0]=4 105 B10R0.31 CC(CC(=O)O)CC(C)(C)C S415006 [0,1,0,0,0,1|1,0,1]=4 106 B10R0.44 CC[C@@H](C)C[C@H](N)CC(=O)O PH001846 [0,1,0,0,0,1|1,0,1]=4 107 B10R0.32 CCOC(=O)C(N)CC(C)C S846015 [0,2,0,0,0,0|1,0,1]=4 108 B10R0.32 CCOC(=O)C(O)CC(C)C CDS000270 [0,2,0,0,0,0|0,0,2]=4 109 B10R0.32 [C@H](N)(CC(C)C)C(=O)OCC S598895 [0,2,0,0,0,0|1,0,1]=4 110 B10R0.37 COC(=O)C(O)CC(C)(C)C CDS021305 [0,2,0,0,0,0|0,0,2]=4 111 B8R1.83 COC(=O)C1CC1C EME00059 [1,0,0,1,0,0|2,0,0]=4 112 B8R1.5 N1CCNC(=O)C1=O S15025 [1,0,0,1,0,0|2,0,0]=4 113 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [1,0,0,1,0,0|0,0,1]=3 114 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [1,0,0,1,0,0|0,0,1]=3 115 B10R1.80 CC(C)OC1=CC(=O)C1=O T253243 [0,0,0,1,0,1|1,0,1]=4 116 B10R1.147 CC1(CCC(=O)C(=O)C1)C PH008262 [0,0,0,1,0,1|1,0,0]=3 117 B10R1.359 CC1(NC(CS1)C(=O)O)C S71006 [0,0,0,1,0,1|1,0,1]=4 118 B10R1.359 CC1(NC(CS1)C(=O)O)C S942316 [0,0,0,1,0,1|1,0,1]=4 119 B10R1.59 CC(C)C1NC(=S)NC1=O PH009420 [0,0,0,1,0,1|1,1,0]=4 120 B10R1.59 N1C(=O)NC(=O)C1C(C)C S351733 [0,0,0,1,0,1|1,0,0]=3 121 B10R1.329 CC1=CC(=O)OC(C1)(C)C S346292 [0,0,0,1,0,1|1,0,0]=3 122 B10R1.329 CC1=NC(=O)NC(C1)(C)C S756296 [0,0,0,1,0,1|2,0,0]=4 123 B10R1.194 CC(=O)C1COC(=O)C1=O PH009433 [0,1,0,1,0,0|1,0,1]=4 124 B10R1.118 CC1NC(=O)C(=O)OC1C S756261 [0,1,0,1,0,0|1,0,0]=3 125 B10R1.176 CCC1CCC(=O)C(=O)C1 PH008686 [0,1,0,1,0,0|1,0,0]=3 126 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,0,0,0,0,1|1,0,1]=4 127 B8R0.28 CC(=O)CSCC(C)C EME00074 [1,0,0,0,0,1|1,0,1]=4 128 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,0,0,0,0,1|0,0,1]=3 129 B8R0.28 CC(C)COCC(=O)O CDS014100 [1,0,0,0,0,1|0,0,1]=3 130 B8R0.28 CC(C)NCCC(=O)N CDS021106 [1,0,0,0,0,1|1,0,1]=4 131 B10R0.98 CC(C)CCOC(=O)C(C)O PH011490 [0,0,0,0,0,2|1,0,1]=4