0 B9R0.37 CCC(CC)C(N)CCO BBO000387 [0,0,0,0,0,0|3,0,1]=4 1 B9R0.37 CCCC(=O)C(CC)CC S504769 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.37 CCN(CC)C(=O)CCN CDS005055 [0,0,0,0,0,0|3,0,0]=3 3 B9R0.37 CCNC(=S)N(CC)CC PH010045 [0,0,0,0,0,0|2,1,0]=3 4 B9R0.37 CCOC(=O)/C(=N/O)/CC S837296 [0,0,0,0,0,0|2,0,1]=3 5 B9R0.37 CCOC(=O)C(CC)CN PH016204 [0,0,0,0,0,0|1,0,0]=1 6 B9R0.37 CCOC(=O)N(CC)OC PH008534 [0,0,0,0,0,0|2,0,0]=2 7 B8R0.3 C#CC(O)C(=O)OCC CDS000110 [1,0,0,0,0,0|1,0,2]=4 8 B8R0.3 CCCC(=O)C(Br)CC PH011136 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.3 CCCC(O)C(C)CC S412430 [1,0,0,0,0,0|1,0,2]=4 10 B8R0.3 CCOC(=O)/C(=N/O)/C S942979 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.3 CCOC(=O)C(Cl)CC S918407 [1,0,0,0,0,0|1,0,0]=2 12 B8R0.3 CCOC(=O)C(F)CC S431370 [1,0,0,0,0,0|1,0,0]=2 13 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.11 CCCCC(CC)CCl S431516 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.11 CCCCC(CC)CN CDS000347 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.20 C(=C(\CBr)/C(=O)OC)\C T262250 [1,0,0,0,0,0|1,0,2]=4 17 B8R0.20 CCC(CC)C(=O)OC S240257 [1,0,0,0,0,0|0,0,0]=1 18 B8R0.20 CCC(NC)C(=O)OC CBR01434 [1,0,0,0,0,0|1,0,0]=2 19 B8R0.20 CCC(O)C(CC)CC S442526 [1,0,0,0,0,0|0,0,2]=3 20 B8R0.20 CCN(CC)C(=O)CBr CBR01980 [1,0,0,0,0,0|2,0,0]=3 21 B8R0.20 [C-]#[N+]C(CC)C(=O)OC PH015976 [1,0,0,0,0,0|1,0,1]=3 22 B10R0.33 CC/C=C(\C#N)/C(=O)OCC S661201 [0,1,0,0,0,0|1,0,2]=4 23 B10R0.33 CCCC(CN)C(=O)OCC PH015720 [0,1,0,0,0,0|1,0,0]=2 24 B10R0.33 CCOC(=O)C(CC)SC#N S521833 [0,1,0,0,0,0|1,0,1]=3 25 B10R0.33 CCOC(=O)C(COC)OC PH007488 [0,1,0,0,0,0|1,0,0]=2 26 B10R0.38 CCC(Br)C(=O)N(CC)CC PH015208 [0,1,0,0,0,0|2,0,0]=3 27 B10R0.101 CCCC(=O)C(CC)[N+](=O)[O-] T152498 [0,1,0,0,0,0|3,0,0]=4 28 B10R0.101 CCOC(=O)C(C#N)C(=O)C CDS013559 [0,1,0,0,0,0|1,0,2]=4 29 B10R0.130 CCOC(=O)C(O)(CC)CC S385484 [0,1,0,0,0,0|0,0,0]=1 30 B10R0.144 CCN(CC)C(=O)CC(=O)C S407623 [0,1,0,0,0,0|2,0,1]=4 31 B10R1.11 CCOC(=O)C1=CCCC1 S942871 [0,0,0,1,0,0|0,0,2]=3 32 B10R0.34 CCC(CC)NC(=O)CNC PH014811 [0,0,0,0,0,1|2,0,0]=3 33 B10R0.34 CCOC(=O)NC(CC)CO S361747 [0,0,0,0,0,1|1,0,0]=2 34 B7R0.3 CCCSC(C)CC S570672 [2,0,0,0,0,0|2,0,0]=4 35 B7R0.5 C=C(CCC)C(C)C R289221 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.5 CC/C=C(\C)/C(C)C R289558 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.5 CCOC(=O)C(Br)Br PH011431 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.5 CCOC(=O)C(C)N CDS015013 [2,0,0,0,0,0|1,0,0]=3 39 B7R0.5 CCOC(=O)N(C)C PH001938 [2,0,0,0,0,0|1,0,0]=3 40 B7R0.5 CCOC(=O)N(C)N PH007944 [2,0,0,0,0,0|2,0,0]=4 41 B7R0.5 COCC(=O)C(C)C CDS024045 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.7 CCOC(=O)CCI T255378 [2,0,0,0,0,0|1,0,0]=3 44 B7R0.7 CCOC(=O)CNC PH000310 [2,0,0,0,0,0|1,0,0]=3 45 B7R0.7 CCOC(=O)CNN CDS009912 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.7 CCOC(=O)NNC PH007943 [2,0,0,0,0,0|2,0,0]=4 47 B7R0.7 CCOC(=O)NOC PH005154 [2,0,0,0,0,0|2,0,0]=4 48 B7R0.7 CCSC(=O)SCC S189634 [2,0,0,0,0,0|1,1,0]=4 49 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [2,0,0,0,0,0|0,0,2]=4 50 B7R0.10 CCC(=O)C(O)CC CDS000463 [2,0,0,0,0,0|1,0,0]=3 51 B7R0.10 CNC(C)C(=O)OC CBR01417 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.10 COC(=O)[C@H](N)CS PH013124 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.12 CCN(CC)COC S433551 [2,0,0,0,0,0|1,0,1]=4 55 B7R0.12 CCN[C@H](CC)CO PH018891 [2,0,0,0,0,0|2,0,0]=4 56 B7R0.12 CCOC(CC)CN CBR01063 [2,0,0,0,0,0|1,0,0]=3 57 B7R0.15 C=C(C)C(CC)CC R289272 [2,0,0,0,0,0|1,0,0]=3 58 B7R0.15 CCC(CC)C(=O)C PH016168 [2,0,0,0,0,0|0,0,0]=2 59 B7R0.15 CCC(CC)C(=O)N S378488 [2,0,0,0,0,0|1,0,0]=3 60 B7R0.15 CCC(CC)C(C)O S361860 [2,0,0,0,0,0|0,0,2]=4 61 B7R0.15 CCC(NN)C(=O)O PH009006 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.15 CCC(NO)C(=O)O S283789 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.15 CCN(CC)C(=O)[NH-] S586188 [2,0,0,0,0,0|2,0,0]=4 64 B9R0.6 CCOC(=O)C(Br)C(C)Br S361623 [1,1,0,0,0,0|1,0,0]=3 65 B9R0.6 CCOC(=O)C(Br)C(C)C CDS001494 [1,1,0,0,0,0|1,0,0]=3 66 B9R0.8 CCCCC(=O)C(C)CC S431486 [1,1,0,0,0,0|1,0,0]=3 67 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [1,1,0,0,0,0|0,0,0]=2 68 B9R0.19 C=CC(C)(C)C(=O)OCC T214299 [1,1,0,0,0,0|0,0,2]=4 69 B9R0.19 CCOC(=O)C(C)(Br)CBr S361631 [1,1,0,0,0,0|1,0,0]=3 70 B9R0.19 CCOC(=O)C(C)(C)C#N S762083 [1,1,0,0,0,0|1,0,1]=4 71 B9R0.19 CCOC(=O)C(C)(C)CN CDS009124 [1,1,0,0,0,0|1,0,0]=3 72 B9R0.23 CC(C)OC(=O)C(N)CO S949876 [1,1,0,0,0,0|2,0,0]=4 73 B9R0.35 CCCC(=O)C(O)CCC S705500 [1,1,0,0,0,0|2,0,0]=4 74 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [1,1,0,0,0,0|1,0,0]=3 75 B9R0.35 CCOC(=O)C(C)N=C=O PH010972 [1,1,0,0,0,0|1,0,1]=4 76 B9R0.43 CCC(C=CC(=O)C)CC S361704 [1,1,0,0,0,0|1,0,1]=4 77 B9R0.43 CCC(CC)CCC(C)O S414557 [1,1,0,0,0,0|1,0,1]=4 78 B9R0.67 CCCCC(O)(CC)CC S412031 [1,1,0,0,0,0|1,0,1]=4 79 B9R0.29 [C-]#[N+]C(C(=O)OC)C(C)C PH015759 [1,1,0,0,0,0|1,0,1]=4 80 B9R0.41 CCN(CC)C(=O)C(C)O PH010532 [1,1,0,0,0,0|1,0,0]=3 81 B11R0.72 CCNCC(=O)NC(CC)CC PH014797 [0,1,0,0,0,1|1,0,0]=3 82 B11R0.157 C/C=C/COC(=O)N(CC)CC S310247 [0,2,0,0,0,0|1,0,0]=3 83 B11R0.171 CCN(CC)C(=O)CCC(=O)C PH008731 [0,2,0,0,0,0|2,0,0]=4 84 B11R0.53 CCOC(=O)C(C#N)C(C)CC S348163 [0,2,0,0,0,0|1,0,1]=4 85 B11R0.57 C=CCC(C(=O)C)C(=O)OCC S348058 [0,2,0,0,0,0|0,0,2]=4 86 B11R0.57 CCCC(C(=O)OCC)[N+](=O)[O-] S918458 [0,2,0,0,0,0|2,0,0]=4 87 B11R0.57 CCOC(=O)C(N=C=O)C(C)C PH015289 [0,2,0,0,0,0|1,0,1]=4 88 B11R0.191 CCCCC(CC)C(=O)NCC PH008307 [0,2,0,0,0,0|1,0,0]=3 89 B11R0.191 CCCCC(CN)C(=O)OCC PH015151 [0,2,0,0,0,0|1,0,0]=3 90 B11R0.23 CCC(CC)C(=O)N(CC)CC PH007705 [0,2,0,0,0,0|1,0,0]=3 91 B9R1.3 CC1CCCC(=O)C1C CDS023514 [1,0,0,1,0,0|1,0,0]=3 92 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [1,0,0,1,0,0|2,0,0]=4 93 B9R1.74 CCOC(=O)C1(CC1)C PH015344 [1,0,0,1,0,0|0,0,0]=2 94 B9R1.74 CCOC(=O)C1(CC1)N MNO000004 [1,0,0,1,0,0|1,0,0]=3 95 B9R1.183 CCOC(=O)C1CC1C R425907 [1,0,0,1,0,0|0,0,0]=2 96 B9R1.183 CCOC(=O)C1OC1C S462349 [1,0,0,1,0,0|1,0,0]=3 97 B9R1.202 C[C@@]1(CCCC1=O)CO T218286 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.1 N1CC(CCC1C)CC S361844 [1,0,0,1,0,0|1,0,1]=4 99 B9R1.12 CCCNC1CCCC1 CBR00869 [1,0,0,1,0,0|2,0,0]=4 100 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)Br T219673 [1,0,0,1,0,0|1,0,1]=4 101 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)I T219630 [1,0,0,1,0,0|1,0,1]=4 102 B11R1.30 CCOC(=O)CC1CCCC1 S433101 [0,0,0,1,0,1|0,0,0]=2 103 B11R1.30 CNCC(=O)NC1CCCC1 PH017395 [0,0,0,1,0,1|2,0,0]=4 104 B11R1.1071 CC[N+]1(CCOC(=O)C1)CC S346101 [0,0,0,1,0,1|1,0,0]=3 105 B11R1.404 COC1(CCOCC1=O)OC SYX00118 [0,1,0,1,0,0|2,0,0]=4 106 B11R1.15 CCCC(=O)N1CCC(C1)N PH015378 [0,1,0,1,0,0|2,0,0]=4 107 B11R1.16 CCCC(=O)C1CCNCC1 CBR00415 [0,1,0,1,0,0|1,0,0]=3 108 B11R1.16 CCOC(=O)C1CNCCO1 CDS014275 [0,1,0,1,0,0|1,0,0]=3 109 B11R1.16 CCOC(=O)[C@@H]1CCCCN1 CDS003427 [0,1,0,1,0,0|0,0,0]=2 110 B11R1.605 C=C1CCCC(C1CCO)C S884537 [0,1,0,1,0,0|2,0,0]=4 111 B11R1.381 CCN1CCCC[C@@H](C1=O)N CDS006876 [0,1,0,1,0,0|2,0,0]=4 112 B11R1.297 CCC(O)(CC)C1=CCCO1 T244368 [0,1,0,1,0,0|1,0,0]=3 113 B11R1.819 CCOC(=O)C1(CCCC1)C PH014835 [0,1,0,1,0,0|0,0,0]=2 114 B11R1.819 CCOC(=O)C1(CCCC1)O CDS020968 [0,1,0,1,0,0|0,0,0]=2 115 B11R2.106 [C@@H]12CCCC(=C)[C@@H]1CCC2 T172464 [0,0,0,2,0,0|2,0,0]=4 116 B11R2.106 [C@@H]12CCCC(=O)[C@@H]1CCC2 T167339 [0,0,0,2,0,0|1,0,0]=3 117 B11R2.3 O=C1CCCC12CCCS2 T251763 [0,0,0,2,0,0|2,0,0]=4 118 B11R2.201 O=C1OC(=O)C2CCC1C2 S757330 [0,0,0,2,0,0|1,0,1]=4 119 B11R2.202 CC1=CC(=O)C2C1CCC2 T289019 [0,0,0,2,0,0|1,0,1]=4 120 B11R2.474 O=C1CCCC2CCC1O2 T173460 [0,0,0,2,0,0|2,0,0]=4 121 B11R2.48 O=C1N[C@H]2CC[C@@H]1CNC2 CBR01818 [0,0,0,2,0,0|2,0,0]=4 122 B11R2.199 O=C1C2CCCCC1CC2 T299324 [0,0,0,2,0,0|1,0,0]=3 123 B11R2.210 CCC12CC1CCCC2=O T293164 [0,0,0,2,0,0|1,0,0]=3 124 B9R0.34 C(=C(/C)\NC)\C(=O)OCC S373435 [1,0,0,0,0,1|1,0,1]=4 125 B11R0.9 CCOC(=O)/C=C/N(CC)CC PH003620 [0,0,0,0,0,2|1,0,0]=3