0 B6R0.3 C([C@H](C(=O)O)N)S AB02703 [0,0,0,0,0,0|1,1,1]=3 1 B6R0.3 CC(CN)C(=O)O AB00933 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.3 CCC(C(=O)O)N AB00928 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.3 CCN(C)C(=O)Cl MB05193 [0,0,0,0,0,0|4,0,0]=4 4 B6R0.3 COC(=O)C(=N)N AB50977 [0,0,0,0,0,0|4,0,0]=4 5 B6R0.3 C[C@@H](CN)C(=O)O AB35706 [0,0,0,0,0,0|2,0,1]=3 6 B6R0.3 C[C@H](CN)C(=O)O AB08204 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.1 C#CCC(=O)O AB11673 [1,0,0,0,0,0|1,0,2]=4 8 B5R0.1 C(CO)C(=N)N AB48909 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 C(CO)[N+](=O)[O-] AB00877 [1,0,0,0,0,0|1,0,2]=4 10 B5R0.1 CC(=O)\C=N\O AB00206 [1,0,0,0,0,0|2,0,0]=3 11 B5R0.3 C=C(CO)CO PB20901 [1,0,0,0,0,0|1,0,1]=3 12 B5R0.3 CCC(=O)C=O AB21438 [1,0,0,0,0,0|1,0,0]=2 13 B5R0.3 CCC(=O)NN PB26058 [1,0,0,0,0,0|3,0,0]=4 14 B5R0.3 COC(=O)CN AB01112 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.5 CC(C(=O)N)N AB43014 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.5 C[C@@H](C(=O)O)Br AB03774 [1,0,0,0,0,0|1,0,1]=3 17 B5R0.5 C[C@@H](C(=O)O)N AB02601 [1,0,0,0,0,0|1,0,1]=3 18 B7R0.5 CCC[C@@H](C(=O)O)N AB02603 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.5 CCC[C@H](C(=O)O)N AB00929 [0,1,0,0,0,0|2,0,1]=4 20 B7R0.5 CCOC(=O)C(=O)N AB00911 [0,1,0,0,0,0|2,0,0]=3 21 B7R0.5 CCOC(=O)C(=S)N PB24589 [0,1,0,0,0,0|2,1,0]=4 22 B7R0.5 CNC[C@@H](C(=O)O)N CB10181 [0,1,0,0,0,0|2,0,1]=4 23 B7R0.5 CNC[C@@H](C(=O)O)N CB11070 [0,1,0,0,0,0|2,0,1]=4 24 B7R0.10 CCC(C(=O)OC)N AB16757 [0,1,0,0,0,0|2,0,1]=4 25 B7R0.13 CC(C)(CN)C(=O)O AB49662 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.13 CC[C@@](C)(C(=O)O)N AB03946 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.13 CC[C@](C)(C(=O)O)N AB07274 [0,1,0,0,0,0|2,0,1]=4 28 B7R0.13 C[C@@](CO)(C(=O)O)N AB03932 [0,1,0,0,0,0|1,0,1]=3 29 B7R0.13 C[C@@](CS)(C(=O)O)N AB56457 [0,1,0,0,0,0|1,1,1]=4 30 B7R0.13 C[C@](CO)(C(=O)O)N AB03935 [0,1,0,0,0,0|1,0,1]=3 31 B7R0.13 C[C@](CS)(C(=O)O)N AB65504 [0,1,0,0,0,0|1,1,1]=4 32 B7R0.15 CCC(CN)C(=O)O AB62466 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.16 CC(C)[C@@H](C(=O)O)N AB02570 [0,1,0,0,0,0|2,0,1]=4 34 B7R0.16 CC(C)[C@H](C(=O)O)N AB02568 [0,1,0,0,0,0|2,0,1]=4 35 B7R1.4 C1COC(=O)[C@@H]1O MB00930 [0,0,0,1,0,0|1,0,2]=4 36 B7R1.8 C1CC(=O)C1CO PB37542 [0,0,0,1,0,0|2,0,1]=4 37 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O PB33460 [0,0,0,1,0,0|2,0,1]=4 38 B7R1.18 C1C(CN1)C(=O)O PB12129 [0,0,0,1,0,0|2,0,1]=4 39 B7R1.18 C1C(CO1)C(=O)O PB18896 [0,0,0,1,0,0|1,0,1]=3 40 B7R1.18 C1CN(C1)C(=O)O AB16585 [0,0,0,1,0,0|3,0,0]=4 41 B7R1.18 C1CNC1C(=O)O PB12060 [0,0,0,1,0,0|2,0,1]=4 42 B7R1.18 C1CN[C@H]1C(=O)O PB29123 [0,0,0,1,0,0|2,0,1]=4 43 B7R1.18 C1COC1C(=O)O PB26385 [0,0,0,1,0,0|1,0,2]=4 44 B7R1.19 C1CC1(C(=O)O)N PB23174 [0,0,0,1,0,0|2,0,1]=4 45 B7R0.2 CCC(CC(=O)O)N AB01525 [0,0,0,0,0,1|2,0,1]=4 46 B4R0.1 C(C(=N)N)O AB12726 [2,0,0,0,0,0|2,0,0]=4 47 B4R0.1 C(C(=N)N)O AB21804 [2,0,0,0,0,0|2,0,0]=4 48 B4R0.1 C=C(CBr)I MB13667 [2,0,0,0,0,0|2,0,0]=4 49 B4R0.1 CC(=O)C=O AB00820 [2,0,0,0,0,0|0,0,0]=2 50 B4R0.1 CC(=O)NN AB00888 [2,0,0,0,0,0|2,0,0]=4 51 B4R0.1 CC(=O)NO AB01014 [2,0,0,0,0,0|1,0,0]=3 52 B4R0.1 C\C(=N\O)\N AB06530 [2,0,0,0,0,0|2,0,0]=4 53 B4R0.1 C\C=C(/C)\Br AB00105 [2,0,0,0,0,0|2,0,0]=4 54 B4R0.2 C(=C\O)/C#N AB85343 [2,0,0,0,0,0|1,0,1]=4 55 B4R0.2 C=CCCO AB00288 [2,0,0,0,0,0|1,0,1]=4 56 B6R0.1 COC(=O)\C=C\N AB31601 [1,1,0,0,0,0|1,0,1]=4 57 B6R0.4 C#CCCC(=O)O CB10019 [1,1,0,0,0,0|1,0,1]=4 58 B6R0.4 CC(=O)\C=C\OC AB00959 [1,1,0,0,0,0|1,0,1]=4 59 B6R0.7 CC(C)(C(=O)O)N AB00918 [1,1,0,0,0,0|1,0,1]=4 60 B8R0.5 CCOC(=O)CC(=O)O AB01280 [0,1,0,0,0,1|1,0,0]=3 61 B8R0.5 CCOC(=O)CC(=O)[O-] AB01563 [0,1,0,0,0,1|1,0,1]=4 62 B8R0.3 CCOC(=O)[C@H](CO)N AB46080 [0,2,0,0,0,0|1,0,1]=4 63 B8R0.12 COCC(C(=O)O)(F)F PB38464 [0,2,0,0,0,0|1,0,1]=4 64 B8R0.27 C=C(C(=O)O)C(F)(F)F AB01915 [0,2,0,0,0,0|2,0,0]=4 65 B6R1.2 C1C=C(CO1)I AB84905 [1,0,0,1,0,0|2,0,0]=4 66 B6R1.2 C1COCC1=O PB17440 [1,0,0,1,0,0|1,0,1]=4 67 B6R1.2 C1CONC1=O MB10654 [1,0,0,1,0,0|1,0,1]=4 68 B6R1.2 CC1=CCCO1 AB00300 [1,0,0,1,0,0|2,0,0]=4 69 B6R1.2 c1conc1O MB20248 [1,0,0,1,0,0|1,0,1]=4 70 B6R1.6 C1C(CO1)C=O AB76630 [1,0,0,1,0,0|1,0,1]=4 71 B8R1.1 Cc1nc(co1)CO AB48508 [0,0,0,1,0,1|2,0,0]=4 72 B8R1.1 Cc1nc(no1)CO AB43139 [0,0,0,1,0,1|2,0,0]=4 73 B8R1.1 c1c(nc(o1)Cl)CO PB31033 [0,0,0,1,0,1|2,0,0]=4 74 B8R1.4 C1C(=O)COCC1=O PB14653 [0,0,0,1,0,1|1,0,0]=3 75 B8R1.4 C1C(=O)CSCC1=O PB15832 [0,0,0,1,0,1|1,1,0]=4 76 B8R1.4 C1CNC(=O)CC1=O PB20308 [0,0,0,1,0,1|2,0,0]=4 77 B8R1.4 C1CNC(=O)OC1=O AB27597 [0,0,0,1,0,1|2,0,0]=4 78 B8R1.18 CC1C(=O)NC(=O)O1 AB26261 [0,0,0,1,0,1|1,0,0]=3 79 B8R1.34 C1C(CO1)CC(=O)O PB15407 [0,0,0,1,0,1|1,0,1]=4 80 B8R1.7 C1C=C(C=N1)C(=O)O MB01464 [0,1,0,1,0,0|2,0,0]=4 81 B8R1.7 C1C=C(N=N1)C(=O)O AB06191 [0,1,0,1,0,0|2,0,0]=4 82 B8R1.7 C1C=C(N=N1)C(=O)O PB17100 [0,1,0,1,0,0|2,0,0]=4 83 B8R1.7 C1COC=C1C(=O)O PB26262 [0,1,0,1,0,0|1,0,0]=3 84 B8R1.7 C1COC[C@@H]1C(=O)O PB15879 [0,1,0,1,0,0|1,0,1]=4 85 B8R1.7 C1COC[C@H]1C(=O)O PB26265 [0,1,0,1,0,0|1,0,1]=4 86 B8R1.7 c1c(con1)C(=O)O AB27926 [0,1,0,1,0,0|1,0,1]=4 87 B8R1.7 c1c(nco1)C(=O)O PB14470 [0,1,0,1,0,0|1,0,1]=4 88 B8R1.7 c1c(non1)C(=O)O AB06534 [0,1,0,1,0,0|1,0,1]=4 89 B8R1.7 c1cocc1C(=O)O PB30525 [0,1,0,1,0,0|1,0,1]=4 90 B8R1.7 c1conc1C(=O)O PB26232 [0,1,0,1,0,0|1,0,1]=4 91 B8R1.23 C1C(CC1O)C(=O)O PB26416 [0,1,0,1,0,0|1,0,1]=4 92 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)O PB34748 [0,1,0,1,0,0|1,0,1]=4 93 B8R1.54 C1CC1C(=O)C(=O)O AB65215 [0,1,0,1,0,0|1,0,0]=3 94 B8R1.78 C1C(CO1)(C(=O)O)N PB22638 [0,1,0,1,0,0|1,0,1]=4 95 B8R1.78 CC1(COC1)C(=O)O PB28060 [0,1,0,1,0,0|1,0,1]=4 96 B8R1.11 C1CC(=O)C(=C1)CO MB05797 [0,1,0,1,0,0|2,0,0]=4 97 B8R1.50 C1CC(=O)N(C1=O)O AB00437 [0,1,0,1,0,0|2,0,0]=4 98 B8R0.9 CC(=O)NNC(=O)CCl AB16929 [0,0,0,0,0,2|2,0,0]=4