0 B7R0.6 CC(=O)NNC(C)=O D302 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.6 CC(=O)SCC(=O)O Y7206 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 CC(=O)\C=C\C(=O)O Y9180 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.6 N=C(N)NCC(=O)O 4588AD [0,0,0,0,0,0|3,0,1]=4 4 B7R0.6 NC(=O)NNC(N)=O 8704AC [0,0,0,0,0,0|4,0,0]=4 5 B7R0.6 O=C(O)CC[N+](=O)[O-] 6949AB [0,0,0,0,0,0|1,0,3]=4 6 B6R0.4 C=C\C=C\C(=O)O Z4964 [1,0,0,0,0,0|1,0,0]=2 7 B8R0.9 CCC(=O)CCC(=O)O 8820AC [0,1,0,0,0,0|1,0,2]=4 8 B8R0.9 COC(=O)CNC(C)=O 3516AL [0,1,0,0,0,0|2,0,1]=4 9 B8R0.9 COC(=O)\C=C/C(=O)O F587 [0,1,0,0,0,0|0,0,0]=1 10 B8R0.9 COC(=O)\C=C\C(C)=O 7011AL [0,1,0,0,0,0|1,0,0]=2 11 B8R0.23 CC(=O)C(C)CC(=O)O 7164AL [0,1,0,0,0,0|1,0,2]=4 12 B8R0.23 CC(=O)N(C)CC(=O)O 6236AE [0,1,0,0,0,0|2,0,1]=4 13 B8R0.23 CC(NC(N)=O)C(=O)O 3202AL [0,1,0,0,0,0|2,0,1]=4 14 B8R0.23 NC(=O)[C@@H](N)CC(=O)O 6580AH [0,1,0,0,0,0|1,0,2]=4 15 B8R1.3 NC1=NC=C(O)C=C1 V8126 [0,0,0,1,0,0|3,0,0]=4 16 B8R1.3 NC1=NC=C(O)C=C1 X4178 [0,0,0,1,0,0|3,0,0]=4 17 B8R1.3 NC1=NNC(=O)C=C1 0249AA [0,0,0,1,0,0|3,0,0]=4 18 B8R1.23 O=C1CC(C(=O)O)N1 Y4879 [0,0,0,1,0,0|1,0,2]=4 19 B8R1.23 O=C1C[C@@H](C(=O)O)N1 1251AL [0,0,0,1,0,0|1,0,2]=4 20 B6R0.2 CC(=O)CC(=O)[O-] 8151AL [0,0,0,0,1,0|1,0,2]=4 21 B6R0.2 CC(=O)SC(C)=O 7216AF [0,0,0,0,1,0|3,0,0]=4 22 B6R0.2 NC(=O)CC(=O)O 1571AB [0,0,0,0,1,0|1,0,1]=3 23 B8R0.28 CC(=O)SCCC(=O)O 0636AQ [0,0,0,0,0,1|1,0,2]=4 24 B8R0.28 NC(=O)CCCC(=O)O 8447AD [0,0,0,0,0,1|1,0,2]=4 25 B8R0.28 O=C(O)O[Pt]OC(=O)O 4478AA [0,0,0,0,0,1|2,0,0]=3 26 B5R0.1 C=CCC(N)=O Y1568 [2,0,0,0,0,0|1,0,1]=4 27 B5R0.1 O=C(O)\C=C/Br V3608 [2,0,0,0,0,0|1,0,0]=3 28 B5R0.1 O=C(O)\C=C/I 9333AB [2,0,0,0,0,0|1,0,0]=3 29 B5R0.1 O=C(O)\C=C\I V7047 [2,0,0,0,0,0|1,0,0]=3 30 B7R0.3 COC(=O)CCC=O W3030 [1,1,0,0,0,0|0,0,2]=4 31 B7R0.3 C\C=C\CC(=O)OC 9761AJ [1,1,0,0,0,0|1,0,1]=4 32 B7R0.4 CC\C=C\CC(=O)O 7477AF [1,1,0,0,0,0|1,0,1]=4 33 B7R0.16 O=C([O-])C(=O)C(=O)[O-] 1418AC [0,1,0,0,1,0|0,0,2]=4 34 B9R0.7 CC(NCC(=O)O)C(=O)O 0376AE [0,1,0,0,0,1|0,0,2]=4 35 B9R0.7 C[C@@H](CCC(=O)O)C(=O)O 4199AL [0,1,0,0,0,1|0,0,2]=4 36 B9R0.7 O=C(O)CNC(=O)C(=O)O 4958AE [0,1,0,0,0,1|0,0,1]=3 37 B9R0.53 NC(CC(=O)O)CC(=O)O 3938AB [0,1,0,0,0,1|0,0,2]=4 38 B9R0.53 O=C(O)CS(=O)CC(=O)O 0540AE [0,1,0,0,0,1|0,0,2]=4 39 B9R0.11 O=C(O)CC(F)(F)C(=O)O 7677AE [0,2,0,0,0,0|0,0,2]=4 40 B9R0.57 C=C(OP(=O)(O)O)C(=O)O 7635AH [0,2,0,0,0,0|2,0,0]=4 41 B9R0.79 CC(C(=O)O)C(C)C(=O)O X7355 [0,2,0,0,0,0|0,0,2]=4 42 B9R0.79 CC(C(=O)O)C(N)C(=O)O 0243AC [0,2,0,0,0,0|0,0,2]=4 43 B9R0.79 O=C(O)C(O)[C@H](O)C(=O)O I074 [0,2,0,0,0,0|0,0,2]=4 44 B9R0.79 O=C(O)[C@@H](O)[C@@H](O)C(=O)O 7228AF [0,2,0,0,0,0|0,0,2]=4 45 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O Z7777 [0,2,0,0,0,0|0,0,2]=4 46 B7R1.2 BrC1=CC=C(Br)O1 Z5509 [1,0,0,1,0,0|2,0,0]=4 47 B7R1.2 O=C1C=CC(O)O1 2926AL [1,0,0,1,0,0|0,0,1]=3 48 B7R1.3 O=C1C=CCCO1 X2978 [1,0,0,1,0,0|1,0,1]=4 49 B7R1.3 O=C1C=CCOC1 6867AC [1,0,0,1,0,0|1,0,1]=4 50 B9R1.35 CC(=O)C1=CC=C(Br)O1 3520AB [0,0,0,1,0,1|2,0,0]=4 51 B9R1.35 CC1=CN=C(C(=O)O)O1 X6429 [0,0,0,1,0,1|1,0,0]=3 52 B9R1.35 CC1=CNC(C(=O)O)=C1 V0508 [0,0,0,1,0,1|2,0,0]=4 53 B9R1.35 CC1=CNC(C(=O)O)=N1 Y9876 [0,0,0,1,0,1|2,0,0]=4 54 B9R1.35 CC1=NC(C(=O)O)=CO1 V4541 [0,0,0,1,0,1|2,0,0]=4 55 B9R1.35 CC1=NN=C(C(=O)O)O1 7252AB [0,0,0,1,0,1|2,0,0]=4 56 B9R1.35 NC(=O)C1=CC=C(Br)O1 6684AE [0,0,0,1,0,1|2,0,0]=4 57 B9R1.35 NC1=CSC(C(=O)O)=C1 6089AJ [0,0,0,1,0,1|2,0,0]=4 58 B9R1.35 O=C(O)C1=CC(F)=CS1 3617AB [0,0,0,1,0,1|2,0,0]=4 59 B9R1.35 O=C(O)C1=CC(I)=CN1 2020AB [0,0,0,1,0,1|2,0,0]=4 60 B9R1.35 O=C(O)C1=CC=C(Br)N1 2776AB [0,0,0,1,0,1|2,0,0]=4 61 B9R1.35 O=C(O)C1=CC=C(F)S1 W6292 [0,0,0,1,0,1|1,1,0]=4 62 B9R1.35 O=C(O)C1=CC=C(I)O1 6244AD [0,0,0,1,0,1|1,0,0]=3 63 B9R1.35 O=C(O)C1=COC(I)=N1 4876AA [0,0,0,1,0,1|2,0,0]=4 64 B9R1.35 O=C(O)C1=NC(Br)=CO1 X6341 [0,0,0,1,0,1|2,0,0]=4 65 B9R1.35 O=C(O)C1=NC=C(Br)S1 Y4853 [0,0,0,1,0,1|1,1,0]=4 66 B9R1.35 O=C(O)C1=NC=C(Cl)S1 Y6782 [0,0,0,1,0,1|1,1,0]=4 67 B9R1.35 O=C1C=C(C(=O)O)CC1 Y5171 [0,0,0,1,0,1|1,0,1]=4 68 B9R1.35 O=C1N=C(C(=O)O)NN1 3908AE [0,0,0,1,0,1|2,0,0]=4 69 B9R1.161 O=C(O)C1CC1C(=O)O 7423AA [0,0,0,1,0,1|0,0,2]=4 70 B9R1.161 O=C(O)[C@@H]1O[C@H]1C(=O)O 3970AL [0,0,0,1,0,1|0,0,2]=4 71 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O 7217AA [0,0,0,1,0,1|0,0,2]=4 72 B9R1.161 O=C(O)[C@H]1O[C@H]1C(=O)O 7460AL [0,0,0,1,0,1|0,0,2]=4 73 B9R1.1 O=CC1=NN=C(O)C=C1 V9271 [0,1,0,1,0,0|2,0,0]=4 74 B9R1.69 CC1=CC(=O)N=NC1=O 1379AC [0,1,0,1,0,0|2,0,0]=4 75 B9R1.69 NC1=C(O)C=CC(O)=C1 0619AB [0,1,0,1,0,0|2,0,0]=4 76 B9R1.69 O=C1C=CC(=O)C(Br)=C1 5190AB [0,1,0,1,0,0|2,0,0]=4 77 B9R1.69 OC1=CC(Br)=C(O)C=C1 8644AB [0,1,0,1,0,0|2,0,0]=4 78 B5R0.5 CC(=O)C(=O)[O-] 7017AF [0,0,0,0,2,0|1,0,1]=4 79 B5R0.5 O=C(O)C(=O)O 7001AF [0,0,0,0,2,0|0,0,0]=2 80 B5R0.5 O=C([O-])C(=O)[O-] 6503AJ [0,0,0,0,2,0|0,0,2]=4 81 B9R0.55 O=C(O)CSSCC(=O)O 7220AF [0,0,0,0,0,2|0,0,2]=4