0 B5R0.1 CC(=O)NC#N 96e7b4266c4f58edb3348aa5d4644bfa [0,0,0,0,0,0|3,0,1]=4 1 B4R0.2 N#CNC=O 59e0103a779e5b0a13a338a320bd9101 [1,0,0,0,0,0|2,0,1]=4 2 B6R0.1 C=C(C=O)OCC 64c18fcc04a22b045ebc35a9eb4d4363 [0,1,0,0,0,0|2,0,1]=4 3 B6R0.1 N#CNC(=O)CO 236f04c3f08af6bcd8e67780d27f25bf [0,1,0,0,0,0|2,0,1]=4 4 B6R0.3 CCN(C)C(=O)C ad9227383f4996d412a5ced11e9c5417 [0,1,0,0,0,0|2,0,1]=4 5 B6R0.4 CC(=O)CNC=O 799a78176c711722415c8986d9015770 [0,1,0,0,0,0|2,0,1]=4 6 B6R0.4 CC(=O)CNCF b7881e88fb8b8e6cf10e5a033e11f317 [0,1,0,0,0,0|2,0,1]=4 7 B6R0.4 CC(=O)CNCO 088e087d20fb510bb88def586900e34f [0,1,0,0,0,0|2,0,1]=4 8 B6R0.4 CC(=O)COCF dfbfbe0c756744937aaeae603856ac60 [0,1,0,0,0,0|2,0,1]=4 9 B6R0.4 CC(=O)NCCBr a50b84b8e00a5eea33926a7cde86e5c2 [0,1,0,0,0,0|2,0,1]=4 10 B6R0.4 CC(=O)NCCF 40474d3cc8ff0aef7c3ef76344b9eebb [0,1,0,0,0,0|2,0,1]=4 11 B6R0.4 CC(=O)NCCI baf3590450994f173452759880fb646a [0,1,0,0,0,0|2,0,1]=4 12 B6R0.4 CC(=O)NCCO c7b03ecf194f0f03f4d08fd319920ef5 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.4 CC(=O)NCCS 3cdd66626928bc1a9bac11e682b344a1 [0,1,0,0,0,0|2,0,1]=4 14 B6R0.4 CCCNC(=O)C 2a730f252c249036b45b0d2d9cd73ca4 [0,1,0,0,0,0|1,0,2]=4 15 B6R0.4 CCNCC(=O)C f174d94c45d739e3b909d0bcb7f774b6 [0,1,0,0,0,0|1,0,2]=4 16 B6R0.4 CCNCC(=O)N 9af72e08b410c4df60bd96241a267974 [0,1,0,0,0,0|1,0,2]=4 17 B6R0.4 CCNCC(=O)O 4ff54ca579c6d0dc364629f4b9806db8 [0,1,0,0,0,0|0,0,2]=3 18 B6R0.4 CCOCC(=O)C 810b545b1a0c4af358d406c93928b4de [0,1,0,0,0,0|1,0,2]=4 19 B6R0.4 CCOCC(=O)N 8c3995d7bbe4bbb5793da2590cf6473e [0,1,0,0,0,0|1,0,2]=4 20 B6R0.4 CCOCC(=O)O ebe16b0612391447f19756491b2bd7a3 [0,1,0,0,0,0|0,0,2]=3 21 B6R0.4 CCOCS(=O)O 631a28bb34068ba6343c83c466f36b33 [0,1,0,0,0,0|1,0,2]=4 22 B6R0.4 N#CNCC(=O)O 43756775e2c27a3310cd33c2c2160b96 [0,1,0,0,0,0|1,0,2]=4 23 B6R0.4 NC(=O)CNC=O 69aa9557cbc9861258c5d0da5bd61a6e [0,1,0,0,0,0|2,0,1]=4 24 B6R0.4 NC(=O)CNCF 1d1f788bdfbf1bf0db2a27d18231d6bd [0,1,0,0,0,0|2,0,1]=4 25 B6R0.4 NC(=O)CNCO d301de02518fc5358c97c5b15c4b68ec [0,1,0,0,0,0|2,0,1]=4 26 B6R0.4 NC(=O)COCF 5fb009cd2e813c9f1f9e35766b0ec8cb [0,1,0,0,0,0|2,0,1]=4 27 B6R0.4 O=C(O)CNCF d8e91f69db1ad3140a3502718cd0d10f [0,1,0,0,0,0|1,0,1]=3 28 B6R0.4 O=C(O)CNCO 03950869097643d435459ad5a0985e95 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.4 O=C(O)COCF 7c32fa44d83e7ce6c73842137b12fe20 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.4 O=S(O)COCF bc49b5a9355facf362625f551c5693d0 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.2 CCCNC=O 394eea314e4a7e284e23571b2081e74b [1,1,0,0,0,0|0,0,2]=4 32 B5R0.2 O=CNCCBr 7c28f652da8d817ffdc4b1e301878e6d [1,1,0,0,0,0|1,0,1]=4 33 B5R0.2 O=CNCCF cc6ab20072548fa955497a25033be1e2 [1,1,0,0,0,0|1,0,1]=4 34 B5R0.2 O=CNCCI 782f0f8ecb3f6f21bf51449dd497a309 [1,1,0,0,0,0|1,0,1]=4 35 B5R0.2 O=CNCCO 0b79256f67d9aeba37165bf9fc8ffac5 [1,1,0,0,0,0|1,0,1]=4 36 B5R0.2 O=CNCCS 22fad8cac4457d75d73ab95d2ca38298 [1,1,0,0,0,0|1,0,1]=4 37 B7R0.2 CCN(C)CC(=O)O ed00a192e609f5d5786e1c989c44eb8f [0,2,0,0,0,0|0,0,2]=4 38 B7R0.2 CN(CF)CC(=O)O 7d1eb1d71c500640f6029a70869bff49 [0,2,0,0,0,0|1,0,1]=4 39 B7R0.2 CN(CO)CC(=O)O e8788fe9a5132c43f9e5136dbe3278ce [0,2,0,0,0,0|1,0,1]=4 40 B7R0.3 CCCNC(=O)CO 695700e0c0155474a56ee68a189e270e [0,2,0,0,0,0|0,0,2]=4 41 B7R0.3 CCNCC(=O)NO 7228bb52838409a6b0afe1bee2beaf9e [0,2,0,0,0,0|0,0,2]=4 42 B7R0.3 CCNCC(=O)OC b1dca081e4a690ea6b077cbe8021ba9d [0,2,0,0,0,0|0,0,2]=4 43 B7R0.3 CCOCC(=O)OC b7ea85ad64af7662897e0490968d63a7 [0,2,0,0,0,0|0,0,2]=4 44 B7R0.3 COC(=O)CNC=O 4035363612cad4721a397e3e776f2bc3 [0,2,0,0,0,0|1,0,1]=4 45 B7R0.3 COC(=O)CNCF d0cb09e31ddbdd9ba78eb9af662306ae [0,2,0,0,0,0|1,0,1]=4 46 B7R0.3 COC(=O)CNCO 4580192aaef22809041b4d69cba5e872 [0,2,0,0,0,0|1,0,1]=4 47 B7R0.3 COC(=O)COCF fd3305c5ca341d194c1950aa91cbc248 [0,2,0,0,0,0|1,0,1]=4 48 B7R0.3 O=C(CNCF)NO 56dda9ea00f77e2491394a26c36ddff8 [0,2,0,0,0,0|1,0,1]=4 49 B7R0.3 O=C(CNCO)NO be629e88994a31d4135b42794d1a980e [0,2,0,0,0,0|1,0,1]=4 50 B7R0.3 O=C(CO)NCCBr 0d2e958569fc4d07a30343b37bac9c1d [0,2,0,0,0,0|1,0,1]=4 51 B7R0.3 O=C(CO)NCCF b7f1aa95ae5b9ced38af3286ec11730a [0,2,0,0,0,0|1,0,1]=4 52 B7R0.3 O=C(CO)NCCI 800c7155616705269676d2b386ed78aa [0,2,0,0,0,0|1,0,1]=4 53 B7R0.3 O=C(CO)NCCO 50003864fda33c69c3e5fa91ade641a0 [0,2,0,0,0,0|1,0,1]=4 54 B7R0.3 O=C(CO)NCCS 26e52ec354a3b7189e72bcae6a8d0219 [0,2,0,0,0,0|1,0,1]=4 55 B7R0.3 O=CNCC(=O)NO 2a6f44f0a455b32a62c0f05c89977d8b [0,2,0,0,0,0|1,0,1]=4 56 B7R0.5 CC(NCF)C(=O)O 678d57d218e04263cf06f7d55d31cd1d [0,2,0,0,0,0|1,0,1]=4 57 B7R0.5 CC(NCO)C(=O)O fe4a7856b889669392c300fb3cd4873c [0,2,0,0,0,0|1,0,1]=4 58 B7R0.5 CC(OCF)C(=O)O 98938b6366d5b1644ffb60bc89cae3d5 [0,2,0,0,0,0|1,0,1]=4 59 B7R0.5 CCNC(C)C(=O)O a9b19181316f90f96751c71a39f085a0 [0,2,0,0,0,0|0,0,2]=4 60 B7R0.5 CCNC(O)C(=O)O e57bdce4aa01317f2f019ff8528e5629 [0,2,0,0,0,0|0,0,2]=4 61 B7R0.5 CCN[C@@H](C)C(=O)O fcc04b18ffb8702755c5613065d53d85 [0,2,0,0,0,0|0,0,2]=4 62 B7R0.5 CCN[C@H](C)C(=O)O 461a17ce9e067f5c1d30933bc07d8775 [0,2,0,0,0,0|0,0,2]=4 63 B7R0.5 CCOC(C)C(=O)O 1968a3bf4eb23bbce80f27001c40e3aa [0,2,0,0,0,0|0,0,2]=4 64 B7R0.5 CCO[C@@H](C)C(=O)O f2b03ca68b0ab7d2700716b8fff09b6d [0,2,0,0,0,0|0,0,2]=4 65 B7R0.5 CCO[C@H](C)C(=O)O 156314018bee2c048aecc9ba30245a68 [0,2,0,0,0,0|0,0,2]=4 66 B7R0.5 C[C@@H](NCF)C(=O)O 17fa37c81497338871dce635035053b9 [0,2,0,0,0,0|1,0,1]=4 67 B7R0.5 C[C@@H](NCO)C(=O)O a97b9962f90d67259e383605fc714644 [0,2,0,0,0,0|1,0,1]=4 68 B7R0.5 C[C@@H](OCF)C(=O)O eca3562769119aefebca30b8cb46ef3d [0,2,0,0,0,0|1,0,1]=4 69 B7R0.5 C[C@H](NCF)C(=O)O 8f95fb8302879a9840726de50eb63034 [0,2,0,0,0,0|1,0,1]=4 70 B7R0.5 C[C@H](NCO)C(=O)O 22dff04db3c7b130eddc4a545a3e505d [0,2,0,0,0,0|1,0,1]=4 71 B7R0.5 C[C@H](OCF)C(=O)O 3b1dcb29a34b79a18541896ae618cad0 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.5 O=C(O)C(O)NCF debbdbf9e1d3d8838357ca1b62835c9a [0,2,0,0,0,0|1,0,1]=4 73 B7R0.5 O=C(O)C(O)NCO 6aca03582d286fba98508921a1d70ae3 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.7 C/C=C/C(=O)NC#N 0ae61ad14dd91be688708d0097c2e2f5 [0,2,0,0,0,0|1,0,0]=3 75 B7R0.7 C/C=C/C(C)OCC 2ab4f7797f6c67b991e2e31923687bf2 [0,2,0,0,0,0|1,0,1]=4 76 B7R0.7 C/C=C/C(C)OCF 3320ba4ae2d9fdbf44f9979a869dffee [0,2,0,0,0,0|1,0,1]=4 77 B7R0.7 CC=CC(C)OCC 5361522f2e573115d5b96113c76c93d1 [0,2,0,0,0,0|1,0,1]=4 78 B7R0.7 CC=CC(C)OCF 320a75cf236278cddb0a50a5acdd75bf [0,2,0,0,0,0|1,0,1]=4 79 B7R0.7 N#CNC(=O)/C=C/Br 8762fc899c8bee976ebc0dd57f5cce6a [0,2,0,0,0,0|2,0,0]=4 80 B7R0.7 N#CNC(=O)/C=C/Cl 802834fc0ba118eddab5b1a27f5fd003 [0,2,0,0,0,0|2,0,0]=4 81 B7R0.7 N#CNC(=O)/C=C/I 697dde87dd6876d5b64d7d68c0fae672 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.7 N#CNC(=O)/C=C\Br 07f65583368a74fc8af478eece2275dc [0,2,0,0,0,0|2,0,0]=4 83 B7R0.7 N#CNC(=O)/C=C\Cl c319a50e3d0acd9b590647ab02bf7fa9 [0,2,0,0,0,0|2,0,0]=4 84 B7R0.7 N#CNC(=O)/C=C\I cd6f8e1d9ead8bb71a602e3301b20668 [0,2,0,0,0,0|2,0,0]=4 85 B7R0.7 N#CNC(=O)C=CBr d5b8da3e80d80ac4f6a859f1d47f4df2 [0,2,0,0,0,0|2,0,0]=4 86 B7R0.7 N#CNC(=O)C=CI 3b520ee0418d0eca4930052ab4dd4891 [0,2,0,0,0,0|2,0,0]=4 87 B7R0.10 CCN(C)C(=O)CO ed09d31f2cea5da5288bffcd06a685cb [0,2,0,0,0,0|1,0,1]=4 88 B7R0.4 C#CCNCC(=O)O 343eb4150e1f97e741a1efc40a4c68ea [0,2,0,0,0,0|1,0,1]=4 89 B7R0.4 C#CCOCC(=O)O 3bcfd2fb505271f199367374d77863ed [0,2,0,0,0,0|1,0,1]=4 90 B7R0.4 C=CCNCC(=O)O 6133d6411223a422a790fc62a49552d6 [0,2,0,0,0,0|0,0,2]=4 91 B7R0.4 C=CCOCC(=O)O 7136a2a50022493c85115a32aa055df0 [0,2,0,0,0,0|0,0,2]=4 92 B7R0.4 CC=CCNC(=O)C dc3e1d71e731895ff638118e5c964c13 [0,2,0,0,0,0|1,0,0]=3 93 B7R0.4 CCCNCC(=O)O 1172f6559bfe8e46309ea809f909cc38 [0,2,0,0,0,0|0,0,2]=4 94 B7R0.4 CCCOCC(=O)O 23aff310a77cf1d0723d729060ccc5ab [0,2,0,0,0,0|0,0,2]=4 95 B7R0.4 CCNCCC(=O)O 88c0515bc1747e6ea081f59eb14f48f3 [0,2,0,0,0,0|0,0,2]=4 96 B7R0.4 CCOCCC(=O)O b43dd4fe6d8527741fde301ee2762516 [0,2,0,0,0,0|0,0,2]=4 97 B7R0.4 COCNCC(=O)O 63e693e6a6943d7d076b731aa43d021d [0,2,0,0,0,0|0,0,2]=4 98 B7R0.4 COCOCC(=O)O a468e60279d972337d82cd5f7b4a85c0 [0,2,0,0,0,0|0,0,2]=4 99 B7R0.4 CSCNCC(=O)O 5c5440b473179a79f0a0bde7f261b934 [0,2,0,0,0,0|0,0,2]=4 100 B7R0.4 CSCOCC(=O)O bc53fc5d2082b4879e00ca1b9daacd0d [0,2,0,0,0,0|0,0,2]=4 101 B7R0.4 N#CCNCC(=O)O 809e9a9d58d178eb22e9b3ea8c029b46 [0,2,0,0,0,0|1,0,1]=4 102 B7R0.4 N#CCOCC(=O)O f440efea3522112d8965a680edd84309 [0,2,0,0,0,0|1,0,1]=4 103 B7R0.4 O=C(O)CCNCF 05f9560a9c5090f2158d127e76253bb5 [0,2,0,0,0,0|0,0,2]=4 104 B7R0.4 O=C(O)CCNCO 4eda81a5ddb9ef19630be70331f35e71 [0,2,0,0,0,0|0,0,2]=4 105 B7R0.4 O=C(O)CCOCF 47a2f1a64d70f1fd70ee05dd145bf666 [0,2,0,0,0,0|0,0,2]=4 106 B7R0.4 O=C(O)CNCCBr 8130f29cad0df7ca3ee5b483ea3f0ae7 [0,2,0,0,0,0|0,0,2]=4 107 B7R0.4 O=C(O)CNCCF 6ae595578428cb8e8437866b629b8546 [0,2,0,0,0,0|0,0,2]=4 108 B7R0.4 O=C(O)CNCCI b126f2904311dc397f067e9011020ab9 [0,2,0,0,0,0|0,0,2]=4 109 B7R0.4 O=C(O)CNCCO 8a2a254c2a92a8e0b0d875df2fbb7a98 [0,2,0,0,0,0|0,0,2]=4 110 B7R0.4 O=C(O)CNCCS a3afb9ba49fa1ab4342d38d48d1d7ee5 [0,2,0,0,0,0|0,0,2]=4 111 B7R0.4 O=C(O)COCCF 0bf6b93a21a854bfb19752b49752a6aa [0,2,0,0,0,0|0,0,2]=4 112 B7R0.4 O=C(O)COCCS d255bc31bb2be8a37fe42b47fabd36dd [0,2,0,0,0,0|0,0,2]=4 113 B7R0.4 O=CCNCC(=O)O 08ed280de66551066677a6ffd3df2c93 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.4 O=CCOCC(=O)O af4627a358303a05a36059ce17b001ba [0,2,0,0,0,0|1,0,1]=4 115 B7R0.6 C=C(C)CNC(=O)C ba52d227895d114ee452b8b037813db9 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.6 CC(=O)CNC(=O)C 982808bac236d2eb3e7a5c9783b91d18 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.6 CC(=O)NCC(=O)N 92f9d7b7dd1ea6db16db7dd9d0e64155 [0,2,0,0,0,0|1,0,1]=4 118 B7R0.6 CC(C)NCC(=O)O 43feb4147baaae13baaa9c5f09499603 [0,2,0,0,0,0|0,0,2]=4 119 B7R0.6 CC(C)OCC(=O)O 4f99bad05a342ea59eb9c6b2912ac68e [0,2,0,0,0,0|0,0,2]=4