0 B5R0.1 CC(=O)NC#N 96e7b4266c4f58edb3348aa5d4644bfa [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 CC(C)OCF fea4e57e7bb4fa505ef4ea18bd2ede99 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CCOC(C)C e40579e838af0384b34ea3d488054b89 [0,0,0,0,0,0|1,0,3]=4 3 B4R0.2 N#CNC=O 59e0103a779e5b0a13a338a320bd9101 [1,0,0,0,0,0|2,0,1]=4 4 B6R0.1 C=C(C=O)OCC 64c18fcc04a22b045ebc35a9eb4d4363 [0,1,0,0,0,0|0,0,3]=4 5 B6R0.1 C=C(C=O)OCF d1643e67cfe1838c4e32b694bc3648e2 [0,1,0,0,0,0|1,0,2]=4 6 B6R0.1 C=CCN(C)C=O 45f12923080415e1dfc85b1fcae28d16 [0,1,0,0,0,0|2,0,0]=3 7 B6R0.1 C=CCN(C)CC 66590de6b708bb2b2b2945a656dd0b8f [0,1,0,0,0,0|3,0,0]=4 8 B6R0.1 C=CCN(C)CF 7e02e3a96da7141f47b832fca75c32a8 [0,1,0,0,0,0|3,0,0]=4 9 B6R0.1 C=CCN(C)CO e638b434bf874996eb81f2689695f38f [0,1,0,0,0,0|2,0,1]=4 10 B6R0.1 CC(C=O)OCF 65789c25ac421199f1e20366eb603500 [0,1,0,0,0,0|1,0,2]=4 11 B6R0.1 CCC(=O)NC#N 73537d427a9f3c7ed521fc0320b94de6 [0,1,0,0,0,0|2,0,1]=4 12 B6R0.1 CCOC(C)C=O 4021b7076259f80e1751543881198165 [0,1,0,0,0,0|0,0,3]=4 13 B6R0.1 N#CNC(=O)CF 68c7bbf575858d00ec753fd2b8317ca7 [0,1,0,0,0,0|2,0,1]=4 14 B6R0.1 N#CNC(=O)CO 236f04c3f08af6bcd8e67780d27f25bf [0,1,0,0,0,0|2,0,1]=4 15 B6R0.3 CCN(C)C(=O)C ad9227383f4996d412a5ced11e9c5417 [0,1,0,0,0,0|1,0,2]=4 16 B6R0.4 C#CCNC(=O)C 4ea0ed9dc6fd35fd030056afb0c47f4f [0,1,0,0,0,0|1,0,2]=4 17 B6R0.4 C=C(C)CNC=O 0d0687e6ed98c39501c4c0fd9c1a287e [0,1,0,0,0,0|3,0,0]=4 18 B6R0.4 C=C(C)COCC 6d74b37620be58d1bea5b1911ab2feb1 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.4 C=C(C)COCF cb102a3037e49fdd230dfa87a9a6cd9a [0,1,0,0,0,0|2,0,1]=4 20 B6R0.4 C=CCOC(C)C 041109637968f56803a7bcb6b6bd0ab7 [0,1,0,0,0,0|1,0,1]=3 21 B6R0.4 CC(=O)CNC=O 799a78176c711722415c8986d9015770 [0,1,0,0,0,0|2,0,0]=3 22 B6R0.4 CC(=O)CNCF b7881e88fb8b8e6cf10e5a033e11f317 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.4 CC(=O)CNCO 088e087d20fb510bb88def586900e34f [0,1,0,0,0,0|2,0,1]=4 24 B6R0.4 CC(=O)COCF dfbfbe0c756744937aaeae603856ac60 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.4 CC(=O)NCC#N 06834e3e3e893456bdb75cd1758cd048 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.4 CC(=O)NCCBr a50b84b8e00a5eea33926a7cde86e5c2 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.4 CC(=O)NCCF 40474d3cc8ff0aef7c3ef76344b9eebb [0,1,0,0,0,0|1,0,2]=4 28 B6R0.4 CC(=O)NCCI baf3590450994f173452759880fb646a [0,1,0,0,0,0|1,0,2]=4 29 B6R0.4 CC(=O)NCCO c7b03ecf194f0f03f4d08fd319920ef5 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.4 CC(=O)NCCS 3cdd66626928bc1a9bac11e682b344a1 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.4 CC(C)OCC=O 656e3e823b109ec9cd57494110924cc8 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.4 CCCNC(=O)C 2a730f252c249036b45b0d2d9cd73ca4 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.4 CCNCC(=O)C f174d94c45d739e3b909d0bcb7f774b6 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.4 CCOCC(=O)C 810b545b1a0c4af358d406c93928b4de [0,1,0,0,0,0|0,0,2]=3 35 B6R0.4 CCOCC(=O)N 8c3995d7bbe4bbb5793da2590cf6473e [0,1,0,0,0,0|1,0,2]=4 36 B6R0.4 CCOCC(=O)O ebe16b0612391447f19756491b2bd7a3 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.4 NC(=O)CNC=O 69aa9557cbc9861258c5d0da5bd61a6e [0,1,0,0,0,0|3,0,0]=4 38 B6R0.4 NC(=O)COCF 5fb009cd2e813c9f1f9e35766b0ec8cb [0,1,0,0,0,0|2,0,1]=4 39 B6R0.4 O=C(O)COCF 7c32fa44d83e7ce6c73842137b12fe20 [0,1,0,0,0,0|2,0,1]=4 40 B7R0.2 C=C(C=O)OC(C)C 1024bdfd369573a0f4c5c31da01d34c1 [0,2,0,0,0,0|1,0,1]=4 41 B7R0.2 C=CC(C)NC(=O)C da0f45e746fe5ddfb85b752dba1a7d5c [0,2,0,0,0,0|1,0,0]=3 42 B7R0.2 C=CC(C)OC(C)C 532c4624b978961a1c4eda7e3050b228 [0,2,0,0,0,0|1,0,1]=4 43 B7R0.2 C=C[C@H](C)OC(C)C 0e0bab0a84cd6e94202f911cf430b03e [0,2,0,0,0,0|1,0,1]=4 44 B7R0.3 C#CC(C)OCC=C 35c2ceb14425d29fdc0391a672c4f5e1 [0,2,0,0,0,0|1,0,1]=4 45 B7R0.3 C#C[C@@H](C)OCC=C 9616943c520fd58556348ca49fc2eb55 [0,2,0,0,0,0|1,0,1]=4 46 B7R0.3 C#C[C@H](C)OCC=C d42b9d87af2457408c59a2ed3eb69c8d [0,2,0,0,0,0|1,0,1]=4 47 B7R0.3 C=C(C=O)OCC=O d72a2d0abab614f8d0895b26ef9c5aa1 [0,2,0,0,0,0|0,0,2]=4 48 B7R0.3 C=CCCN(C)C=O adf6557a42cae72b9ac47eaa39c6c3f7 [0,2,0,0,0,0|2,0,0]=4 49 B7R0.3 C=CCOC(=C)C=O e6886899fd17c4b0e35e10fadb840144 [0,2,0,0,0,0|0,0,1]=3 50 B7R0.3 C=CCOC(C)C=C a1650d51ca3c5bc9bbb4242a057bd09a [0,2,0,0,0,0|1,0,1]=4 51 B7R0.3 C=CCOC(C)C=O 6657ba082e9c102df1bd1e051b83669e [0,2,0,0,0,0|0,0,1]=3 52 B7R0.3 C=CCOC(C)CC 787a9267d8fe014db706087d78f6c857 [0,2,0,0,0,0|1,0,1]=4 53 B7R0.3 C=CCOC(C)CF fb11bf0cefab4ea0e38b93cfcee01743 [0,2,0,0,0,0|1,0,1]=4 54 B7R0.3 C=CCOC(C)CS 0ddb9af989e9e9c33b24b66863a996b5 [0,2,0,0,0,0|0,1,1]=4 55 B7R0.3 C=CCO[C@@H](C)C=C 346d3a0f77fdd9102666716758056241 [0,2,0,0,0,0|1,0,1]=4 56 B7R0.3 C=CCO[C@@H](C)CC b304fc3faf864b09563f01310febaac7 [0,2,0,0,0,0|1,0,1]=4 57 B7R0.3 C=CCO[C@H](C)CC 15018d65de2076ec221d9660c184c296 [0,2,0,0,0,0|1,0,1]=4 58 B7R0.3 C=CCO[C@H](C)CS fd43ed19bf853317b3a063b2977abf8d [0,2,0,0,0,0|0,1,1]=4 59 B7R0.3 CC(C=O)OCC=O 216dc0b62aef64aacebb34095641e5d6 [0,2,0,0,0,0|0,0,2]=4 60 B7R0.3 CCC(=O)COCF 0dfc429bc09e415d47df418ebade007a [0,2,0,0,0,0|1,0,1]=4 61 B7R0.3 CCOCC(=O)CC 13cc2d887732afb318f359551753b6fc [0,2,0,0,0,0|0,0,2]=4 62 B7R0.3 CCOCC(=O)NC c799fcda6efa9f3f97fe8695cdef5794 [0,2,0,0,0,0|0,0,2]=4 63 B7R0.3 CCOCC(=O)OC b7ea85ad64af7662897e0490968d63a7 [0,2,0,0,0,0|0,0,2]=4 64 B7R0.3 CNC(=O)CNC=O c5a039538783b02b98603872d662eafb [0,2,0,0,0,0|2,0,0]=4 65 B7R0.3 CNC(=O)COCF ee658a087bac7b7433b26d422d1c0261 [0,2,0,0,0,0|1,0,1]=4 66 B7R0.3 COC(=O)CNC=O 4035363612cad4721a397e3e776f2bc3 [0,2,0,0,0,0|2,0,0]=4 67 B7R0.3 COC(=O)COCF fd3305c5ca341d194c1950aa91cbc248 [0,2,0,0,0,0|1,0,1]=4 68 B7R0.5 C=CCN(C)C(=O)C 77714e98bf9639848b13a6be6674f5f4 [0,2,0,0,0,0|1,0,0]=3 69 B7R0.5 CC(=O)C(C)OCF 7c6a7a2752d146ccb367c2a6ec272a5d [0,2,0,0,0,0|1,0,1]=4 70 B7R0.5 CCOC(C)C(=O)C 04432572fe22b740e86ca5259d0a3bbf [0,2,0,0,0,0|0,0,2]=4 71 B7R0.7 C=CCC(=O)NC#N 43d8c69b65a001ff23a39dff1b44df30 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.7 C=CCN(C)CC=O 0a0a0470779380dc482d888ec7270821 [0,2,0,0,0,0|2,0,0]=4 73 B7R0.4 C#CCOCC(=O)C a3c93320b56e3e358d63fbc9e6735009 [0,2,0,0,0,0|0,0,2]=4 74 B7R0.4 C/C=C/COC(C)C 9aa0010d7f93a3506d4a773cf3ec644e [0,2,0,0,0,0|1,0,1]=4 75 B7R0.4 C/C=C\COC(C)C 0fabad7d11b4d0a5e5a55e0264bdae1c [0,2,0,0,0,0|1,0,1]=4 76 B7R0.4 C=C(C)COCC=O ac319c323600422cf8ad488ebe56732b [0,2,0,0,0,0|1,0,1]=4 77 B7R0.4 C=CCCNC(=O)C 479f81177c8b7d1f361bf6380aad1391 [0,2,0,0,0,0|1,0,0]=3 78 B7R0.4 C=CCCOC(C)C 1236c8c26ebbecb079980edfed00132c [0,2,0,0,0,0|1,0,1]=4 79 B7R0.4 C=CCNCC(=C)C 41a7db76b72ad250995c42f746d79056 [0,2,0,0,0,0|2,0,0]=4 80 B7R0.4 C=CCNCC(=O)C c379877cdd29970c778896dc66ad00a6 [0,2,0,0,0,0|1,0,0]=3 81 B7R0.4 C=CCNCC(=O)N 4c9ed8797e68589a4063017023a51a00 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.4 C=CCNCC(=O)O 6133d6411223a422a790fc62a49552d6 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.4 C=CCOCC(=C)Br e62764a0c5e3910f5aa74605955cfa17 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.4 C=CCOCC(=C)C e2abf6a2fe1f9ea589c331127c249266 [0,2,0,0,0,0|1,0,0]=3 85 B7R0.4 C=CCOCC(=C)Cl 9a7af04c1473e057367697315b870403 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.4 C=CCOCC(=C)F 1ddb253cc8cf7e632d103ee542ee3627 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.4 C=CCOCC(=C)I eb0cf4905c380d4757f5c7d2e0fb60fd [0,2,0,0,0,0|1,0,1]=4 88 B7R0.4 C=CCOCC(=O)C 6cc60c3b69d2e2990673da8a49479ff3 [0,2,0,0,0,0|0,0,0]=2 89 B7R0.4 C=CCOCC(=O)N 827d4ca2bb9539e8def9891e687c2849 [0,2,0,0,0,0|1,0,0]=3 90 B7R0.4 C=CCOCC(=O)O 7136a2a50022493c85115a32aa055df0 [0,2,0,0,0,0|1,0,0]=3 91 B7R0.4 C=CCOCC(=S)N ba93fb83f0b460be9ef282d71d1dd1c9 [0,2,0,0,0,0|1,1,0]=4 92 B7R0.4 C=CCOCC(C)C 430e26f15a2ffd69e16a09cb44866cd6 [0,2,0,0,0,0|1,0,1]=4 93 B7R0.4 C=CCOCC(C)F db539a456bd6752ebe10d7b23c41a2c2 [0,2,0,0,0,0|1,0,1]=4 94 B7R0.4 C=CCOCC(C)S c0443280688281fff6bac011768c9c1b [0,2,0,0,0,0|0,1,1]=4 95 B7R0.4 C=CCOCS(=O)O a1ef4061d59bf78682bff1f70f194383 [0,2,0,0,0,0|2,0,0]=4 96 B7R0.4 C=CCOC[C@@H](C)F 6fbef7cd23b7ad6df74ff1c9ada25c26 [0,2,0,0,0,0|1,0,1]=4 97 B7R0.4 C=CCOC[C@H](C)F ee8f1a8a998027f3ef4fed8e2898cb78 [0,2,0,0,0,0|1,0,1]=4 98 B7R0.4 CC(=O)CCOCF 82d7d90cce95d3fcb1e3ec26261601b7 [0,2,0,0,0,0|1,0,1]=4 99 B7R0.4 CC(=O)CNCC=O 5be6de3ce66e561a4ff39c69208f9195 [0,2,0,0,0,0|1,0,1]=4 100 B7R0.4 CC(=O)COCC#N f6d942d7fed48c56b84b1cfe40ac78c5 [0,2,0,0,0,0|0,0,2]=4 101 B7R0.4 CC(=O)COCC=O 465b1cf75d509df2704309fff91522d1 [0,2,0,0,0,0|0,0,1]=3 102 B7R0.4 CC(=O)COCCF 44a64beb94b3f52bac0afdbbbb0c27fe [0,2,0,0,0,0|0,0,2]=4 103 B7R0.4 CC(=O)COCCS aaf6880c5768e2a52385922f009f4e73 [0,2,0,0,0,0|0,0,2]=4 104 B7R0.4 CC(=O)NCOCF bbf9571051543191a8870eae955bf479 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.4 CC(=O)OCNC#N 09ae158eda2ed3ea4692af8a683aae11 [0,2,0,0,0,0|0,0,2]=4 106 B7R0.4 CC(C)OC/C=C/Cl 91491ffbe45b122c593493ce1ec28e21 [0,2,0,0,0,0|1,0,1]=4 107 B7R0.4 CC(C)OC/C=C\Cl 1e6b64e528b3b312db8e7f5d9f5e401f [0,2,0,0,0,0|1,0,1]=4 108 B7R0.4 CC(C)OCC=CCl 05c2ee32f696ac6fe468daf78fa733c3 [0,2,0,0,0,0|1,0,1]=4 109 B7R0.4 CC=CCNC(=O)C dc3e1d71e731895ff638118e5c964c13 [0,2,0,0,0,0|1,0,0]=3 110 B7R0.4 CC=CCOC(C)C 1ffcebdd116c02bae4b2efc3a6b36695 [0,2,0,0,0,0|1,0,1]=4 111 B7R0.4 CCCOCC(=O)C 96075066d7d27bc87eaacf968c44bcad [0,2,0,0,0,0|0,0,2]=4 112 B7R0.4 CCOCCC(=O)C cbf951a39aabdc9cae79b2b81520e5d8 [0,2,0,0,0,0|0,0,2]=4 113 B7R0.4 CCOCNC(=O)C b051a792d6529617bfbfb0a9edc5ad16 [0,2,0,0,0,0|0,0,2]=4 114 B7R0.4 COCOCC(=O)C 6ffd083eff8647662229227253b2a8dc [0,2,0,0,0,0|0,0,2]=4 115 B7R0.4 CSCOCC(=O)C a99e30955cce4bbe9c0c1e4d13a22534 [0,2,0,0,0,0|0,0,2]=4 116 B7R0.4 NC(=O)COCC=O 352ad5d7e552372f66c1eb7b799ac531 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.4 O=CCOCC(=O)O af4627a358303a05a36059ce17b001ba [0,2,0,0,0,0|1,0,1]=4 118 B7R0.6 C=C(Br)CNC(=O)C c92ce6fe27dbf36b4b4cd43120064bb5 [0,2,0,0,0,0|1,0,0]=3 119 B7R0.6 C=C(Br)COC(C)C 85740d76b7c2437207f473c522fb5652 [0,2,0,0,0,0|1,0,1]=4 120 B7R0.6 C=C(C)CNC(=O)C ba52d227895d114ee452b8b037813db9 [0,2,0,0,0,0|1,0,0]=3 121 B7R0.6 C=C(C)COC(C)C 1163708fe8e5f25f773925b58859ae9a [0,2,0,0,0,0|1,0,1]=4 122 B7R0.6 C=C(Cl)COC(C)C 83e9098a63a39f58f2f10cb0166f135d [0,2,0,0,0,0|1,0,1]=4 123 B7R0.6 C=C(I)COC(C)C 638d63b8c7c0ebdc1a903379afb5a44c [0,2,0,0,0,0|1,0,1]=4 124 B7R0.6 CC(=O)CNC(=O)C 982808bac236d2eb3e7a5c9783b91d18 [0,2,0,0,0,0|1,0,1]=4 125 B7R0.6 CC(=O)COC(C)C 8e58824c7076e094538494c263248304 [0,2,0,0,0,0|0,0,2]=4 126 B7R0.6 CC(=O)NCC(=O)N 92f9d7b7dd1ea6db16db7dd9d0e64155 [0,2,0,0,0,0|1,0,1]=4 127 B7R1.1 O=CN1CC=CC1 00c83ff9220e787a4c487ae8b9d72ecb [0,1,0,1,0,0|2,0,0]=4 128 B7R1.7 C=CCOC1CC1 e9d2d1f50ca09419f38c26ddd9fe852c [0,1,0,1,0,0|1,0,1]=4