0 B10R1.15 CCN(C)c1ccncc1 b94b8554b6698451ca404459911593cc [0,0,0,0,0,0|4,0,0]=4 1 B10R1.15 CN(C=O)c1ccncc1 9cc48dd486f2ee4c03255d677df658bd [0,0,0,0,0,0|4,0,0]=4 2 B10R1.15 CN(CF)c1ccncc1 ce40ba3bf88af1d1b771c6b7bb26d1be [0,0,0,0,0,0|4,0,0]=4 3 B10R1.15 CN(CO)c1ccncc1 80b84f29ca23cc8379579376d55abff3 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.8 CCNc1ccncc1 76118d388bf159fc52a5b3b43773c6d0 [1,0,0,0,0,0|3,0,0]=4 5 B9R1.8 CCOc1ccncc1 365c1eef106f5326bc3144a980f01ba5 [1,0,0,0,0,0|3,0,0]=4 6 B9R1.8 FCNc1ccncc1 b2ec03e01efad68d3352b8bfa837899b [1,0,0,0,0,0|3,0,0]=4 7 B9R1.8 FCOc1ccncc1 ac9d070deb144d6d363d1c265a3b25fa [1,0,0,0,0,0|3,0,0]=4 8 B9R1.8 O=CNc1ccncc1 e7930a19a74453c18ec50a777f694607 [1,0,0,0,0,0|3,0,0]=4 9 B9R1.8 OCNc1ccncc1 25e64b963b18028da179c82ed337c929 [1,0,0,0,0,0|3,0,0]=4 10 B11R1.12 CCN(C=O)c1ccncc1 509a741e45cf3609202d1982e0d164de [0,1,0,0,0,0|3,0,0]=4 11 B11R1.16 CC(NC=O)c1ccncc1 5faf024cdfd5434d1564838bc71dc42c [0,1,0,0,0,0|2,0,1]=4 12 B11R1.16 CC(NCF)c1ccncc1 52244c9bda4d3b96fb892679ba84673a [0,1,0,0,0,0|2,0,1]=4 13 B11R1.16 CC(NCO)c1ccncc1 c1d5cc5db08b36fc1a8cd8b573f9e139 [0,1,0,0,0,0|2,0,1]=4 14 B11R1.16 CCNC(C)c1ccncc1 4381b6d20643b9397cf1c3275f14ef7f [0,1,0,0,0,0|2,0,1]=4 15 B11R1.16 CCN[C@@H](C)c1ccncc1 00312d91ebda62098fbd65a2d65ba17c [0,1,0,0,0,0|2,0,1]=4 16 B11R1.16 CCN[C@H](C)c1ccncc1 d9dd8baf03e60276588d8bf323f0d599 [0,1,0,0,0,0|2,0,1]=4 17 B11R1.16 C[C@@H](NC=O)c1ccncc1 8f84254a89086749004a481ae3d5fd96 [0,1,0,0,0,0|2,0,1]=4 18 B11R1.16 C[C@@H](NCF)c1ccncc1 7c723b81de2f22629dc13a66a3539cc2 [0,1,0,0,0,0|2,0,1]=4 19 B11R1.16 C[C@@H](NCO)c1ccncc1 7d10d857a4fd7fe5ca5ccba46504091e [0,1,0,0,0,0|2,0,1]=4 20 B11R1.16 C[C@H](NC=O)c1ccncc1 a397d98d692b7c5c0acb296625e84080 [0,1,0,0,0,0|2,0,1]=4 21 B11R1.16 C[C@H](NCF)c1ccncc1 01b512844ac187d8e5e90b8a3d251ae9 [0,1,0,0,0,0|2,0,1]=4 22 B11R1.16 C[C@H](NCO)c1ccncc1 6f6a1ba3773069295a22e913e615ab17 [0,1,0,0,0,0|2,0,1]=4 23 B11R1.16 N#CNC(=O)c1ccccc1 f968919af35f591f70d462dc16d787fc [0,1,0,0,0,0|1,0,1]=3 24 B11R1.16 N#CNC(=O)c1ccccn1 44d2e00cb0876a447fe7ca0e5dfa0092 [0,1,0,0,0,0|2,0,1]=4 25 B11R1.16 N#CNC(=O)c1cccnc1 c2b82d345410e46672bb9c640f03af28 [0,1,0,0,0,0|2,0,1]=4 26 B11R1.16 N#CNC(=O)c1ccncc1 dde9d92b87aad3cf8dd07b22dfcbdb4b [0,1,0,0,0,0|0,0,1]=2 27 B11R1.16 N#CNC(=O)c1ccncn1 227792b29bce7063dbb002d07a96c951 [0,1,0,0,0,0|1,0,1]=3 28 B11R1.40 C#CC(=O)Nc1ccncc1 7e9563fca94f65240a5e54094d485c14 [0,0,0,0,0,1|2,0,0]=3 29 B11R1.40 C#CC(=O)Nc1ccncn1 22acdac1e63a50649ae45d8065664a58 [0,0,0,0,0,1|3,0,0]=4 30 B11R1.40 C#CC(=O)Nc1ccnnc1 e97a3fedff3d556d961a4ad79afe5784 [0,0,0,0,0,1|3,0,0]=4 31 B11R1.40 C=CC(=O)Nc1ccccc1 5f69a60f76bf8d4845a783c3048b2563 [0,0,0,0,0,1|3,0,0]=4 32 B11R1.40 C=CC(=O)Nc1ccncc1 415f0c78f33533c78fc6ab46a82fb4b2 [0,0,0,0,0,1|2,0,0]=3 33 B11R1.40 C=CC(=O)Nc1ccncn1 643d07d6d289887519d558aa71cd5c50 [0,0,0,0,0,1|3,0,0]=4 34 B11R1.40 C=CC(=O)Nc1ccnnc1 bb65c517049238b0258f3b8f2eeaa12d [0,0,0,0,0,1|3,0,0]=4 35 B11R1.40 CCC(=O)Nc1ccncn1 b77f302a19ddecbb1a61c216faedf774 [0,0,0,0,0,1|3,0,0]=4 36 B11R1.40 O=C(CF)Nc1ccncn1 a44111f60632a2eea12e2d1d61934c5a [0,0,0,0,0,1|3,0,0]=4 37 B11R1.40 O=C(CO)Nc1ccncn1 1ec35e9ab589eb6ea004d772ff8dd3ef [0,0,0,0,0,1|3,0,0]=4 38 B11R1.40 O=CC(=O)Nc1ccccc1 d69489ae088f523aa236921a313e92a5 [0,0,0,0,0,1|3,0,0]=4 39 B11R1.40 O=CC(=O)Nc1ccncc1 4b5bab6fe314b5f2251f228c60250dcd [0,0,0,0,0,1|2,0,0]=3 40 B11R1.40 O=CC(=O)Nc1ccncn1 e4430f0dc04d916dd5b0397693cc5623 [0,0,0,0,0,1|3,0,0]=4 41 B11R1.40 O=CC(=O)Nc1ccnnc1 478bc45f9e8b5f84f0b4c7f1d8dd1618 [0,0,0,0,0,1|3,0,0]=4 42 B10R1.17 CCNCc1ccncc1 2e26d8de78e71e06bcd28df387653244 [1,1,0,0,0,0|1,0,1]=4 43 B10R1.17 FCNCc1ccncc1 f86a74e0d1d92929ce958fb624476f4c [1,1,0,0,0,0|1,0,1]=4 44 B10R1.17 O=CNCc1ccncc1 1f2ebcdeb77286cfab7ddcdf6ac042b2 [1,1,0,0,0,0|1,0,1]=4 45 B10R1.17 OCNCc1ccncc1 31d693e5cbaa1006fa13d8924b3493eb [1,1,0,0,0,0|1,0,1]=4 46 B10R1.11 N#CNC(=O)c1ccco1 1adef430898af33746a6c9ec84528171 [0,1,0,0,1,0|1,0,1]=4 47 B10R1.11 N#CNC(=O)c1cccs1 095e1c1f89cfea00e92ac1d8c8d62e1e [0,1,0,0,1,0|1,0,1]=4 48 B10R1.11 N#CNC(=O)c1ccno1 fc6e857285727ff26ef42788fd85d724 [0,1,0,0,1,0|1,0,1]=4 49 B10R1.11 N#CNC(=O)c1ccns1 42f30ef645db802a710b3f8a64243b75 [0,1,0,0,1,0|1,0,1]=4 50 B10R1.11 N#CNC(=O)c1ccoc1 fd490ae94953a53a6f42acebb64c722f [0,1,0,0,1,0|1,0,1]=4 51 B10R1.11 N#CNC(=O)c1ccsc1 fbf513bfb57854f89c3a3fd08fac93e7 [0,1,0,0,1,0|1,0,1]=4 52 B10R1.11 N#CNC(=O)c1cnco1 d28705b4d54e683c655c7c26497671ce [0,1,0,0,1,0|1,0,1]=4 53 B10R1.11 N#CNC(=O)c1cncs1 75d2b698c1575d14901af573dfa6051a [0,1,0,0,1,0|1,0,1]=4 54 B10R1.11 N#CNC(=O)c1cnoc1 3fa21b93596b037e0dfd50599cc48da7 [0,1,0,0,1,0|1,0,1]=4 55 B10R1.11 N#CNC(=O)c1cnsc1 b2e57856d32240134038de4ce082c3ee [0,1,0,0,1,0|1,0,1]=4 56 B12R1.32 C/C=C/C(=O)Nc1ccncc1 d3f4c9e98c88e27822a3b9f2a12890a8 [0,1,0,0,0,1|2,0,0]=4 57 B12R1.32 C=CCC(=O)Nc1ccncc1 51d3833a39dfe4b8a3c83a192de7a56a [0,1,0,0,0,1|2,0,0]=4 58 B12R1.32 CC#CC(=O)Nc1ccncc1 fa3c34eb036f3f3352d0feb1a8ccfe88 [0,1,0,0,0,1|2,0,0]=4 59 B12R1.32 N#CNC(=O)Cc1ccncc1 1fbad31d36a5a2e4482c77173a2f72e6 [0,1,0,0,0,1|0,0,1]=3 60 B12R1.32 N#CNC(=O)Cc1ccncn1 61f77b874f93dc34c17b30ca98c16671 [0,1,0,0,0,1|1,0,1]=4 61 B12R1.32 N#CNC(=S)Nc1ccncc1 b668690a98036e0876fe43875651de09 [0,1,0,0,0,1|0,1,1]=4 62 B12R1.32 NOCC(=O)Nc1ccccc1 c5d51d2b3f28976c6bd3c98cfe9f6a86 [0,1,0,0,0,1|2,0,0]=4 63 B12R1.32 NOCC(=O)Nc1ccncc1 32338b5a8a69b9472976dea4ef308a23 [0,1,0,0,0,1|1,0,0]=3 64 B12R1.32 NOCC(=O)Nc1ccncn1 0a59d7bd18a088c3e05253110d8365a6 [0,1,0,0,0,1|2,0,0]=4 65 B12R1.32 NOCC(=O)Nc1ccnnc1 b1a5f2fe0f1918158bb097aec4c00e16 [0,1,0,0,0,1|2,0,0]=4 66 B12R1.32 O=C(/C=C/Br)Nc1ccncc1 ceb58434b7cb17f8cbda48b2623b7fc2 [0,1,0,0,0,1|2,0,0]=4 67 B12R1.32 O=C(/C=C/Cl)Nc1ccncc1 c2f93ada3f3cb640675380a51fad8657 [0,1,0,0,0,1|2,0,0]=4 68 B12R1.32 O=C(/C=C/I)Nc1ccncc1 f83f2de40e45193b5770f290b872a6e5 [0,1,0,0,0,1|2,0,0]=4 69 B12R1.32 O=C(/C=C\Br)Nc1ccncc1 ea00d381bf3bedbebc5b2414fc046b15 [0,1,0,0,0,1|2,0,0]=4 70 B12R1.32 O=C(/C=C\Cl)Nc1ccncc1 2a2fab1c0c67581971eacd6d0320d697 [0,1,0,0,0,1|2,0,0]=4 71 B12R1.32 O=C(/C=C\I)Nc1ccncc1 516043bc3c0cd2358b2bed8c1d8561b2 [0,1,0,0,0,1|2,0,0]=4 72 B12R1.32 O=C(C#CBr)Nc1ccncc1 3038d9c838e1adeed446d10bf9c9906d [0,1,0,0,0,1|2,0,0]=4 73 B12R1.32 O=C(C=CBr)Nc1ccncc1 166e2bf96858d54903daf690b326e78b [0,1,0,0,0,1|2,0,0]=4 74 B12R1.32 O=C(C=CI)Nc1ccncc1 9120cc3a70752923fe55e56a6d80358d [0,1,0,0,0,1|2,0,0]=4 75 B12R1.32 O=C(CCF)Nc1ccncc1 6c20c4b947431aaadc0dccf950c741d3 [0,1,0,0,0,1|2,0,0]=4 76 B12R1.32 O=CCC(=O)Nc1ccncc1 0e9a8a6884b02df5475e7312aedf350b [0,1,0,0,0,1|2,0,0]=4 77 B12R1.34 C#CC(=O)N(C)c1ccncc1 025a2197d93918cb07ec1e65d8c1c2fb [0,1,0,0,0,1|2,0,0]=4 78 B12R1.34 C=CC(=O)N(C)c1ccncc1 c8c4195851e728df97c067ce3a2d3a1b [0,1,0,0,0,1|2,0,0]=4 79 B12R1.34 CCC(=O)N(C)c1ccncc1 8c57e05d4e7da769fe950863d4417212 [0,1,0,0,0,1|2,0,0]=4 80 B12R1.34 CN(C(=O)C=O)c1ccncc1 dfea89296a214341d923cbd98ae13614 [0,1,0,0,0,1|2,0,0]=4 81 B12R1.34 CN(C(=O)CF)c1ccncc1 1a40f78422a58142d63ad1fe16632aa5 [0,1,0,0,0,1|2,0,0]=4 82 B12R1.34 CN(C(=O)CO)c1ccncc1 80fae65b70474e469429eb2db4ef7e39 [0,1,0,0,0,1|2,0,0]=4 83 B12R1.34 CN(C(=O)CS)c1ccncc1 ef9e14efd5b3fb6be86439f5e01e2991 [0,1,0,0,0,1|2,0,0]=4 84 B12R1.43 C=C(Br)C(=O)Nc1ccncc1 b32327489673a9cd42907dfbbaa6efb2 [0,1,0,0,0,1|2,0,0]=4 85 B12R1.43 C=C(C)C(=O)Nc1ccncc1 a6503895f463ead4cfde686cd1ac4ab0 [0,1,0,0,0,1|2,0,0]=4 86 B12R1.43 C=C(F)C(=O)Nc1ccncc1 8eceac6429ef0db5763c47674ca9097d [0,1,0,0,0,1|2,0,0]=4 87 B12R1.43 CC(=O)C(=O)Nc1ccncc1 3e894dd89d9bd96b684380f99830dbca [0,1,0,0,0,1|2,0,0]=4 88 B12R1.43 CC(O)C(=O)Nc1ccncc1 5f38f891f7bf86acd8ff4507d609ca19 [0,1,0,0,0,1|2,0,0]=4 89 B12R1.43 CC(S)C(=O)Nc1ccncc1 340d8d7c6f5a85df6b13c5f339034dcb [0,1,0,0,0,1|2,0,0]=4 90 B12R1.43 C[C@@H](O)C(=O)Nc1ccncc1 196aea65f4f06495d0e80a2672b6d60d [0,1,0,0,0,1|2,0,0]=4 91 B12R1.43 C[C@H](O)C(=O)Nc1ccncc1 d03198d60543ea33e6296ae8259bf97a [0,1,0,0,0,1|2,0,0]=4 92 B12R1.43 NC(=O)C(=O)Nc1ccncc1 dd57be4da7b5a03a89564a942e16c4be [0,1,0,0,0,1|1,0,0]=3 93 B12R1.43 NC(=O)C(=O)Nc1ccncn1 059b8336ff2d5027d4fae35948d8de21 [0,1,0,0,0,1|2,0,0]=4 94 B12R1.43 O=C(Nc1ccncc1)C(F)F 48290ab64d3521484298cb6f72139a13 [0,1,0,0,0,1|2,0,0]=4 95 B12R1.43 O=C(Nc1ccncc1)C(O)O 7a608e249accbcb0fef3f0b292f9161d [0,1,0,0,0,1|2,0,0]=4 96 B12R1.50 C#CC(=O)Nc1ccnc(c1)Br 494e3075850fd6efb7b7590e9caf87a5 [0,1,0,0,0,1|2,0,0]=4 97 B12R1.50 C#CC(=O)Nc1ccnc(c1)C cf9f31cd1bb3354a81ff4a4bc8d4f634 [0,1,0,0,0,1|2,0,0]=4 98 B12R1.50 C#CC(=O)Nc1ccnc(c1)F d2b3a2bdae10ee56adc8e998572bc1a5 [0,1,0,0,0,1|2,0,0]=4 99 B12R1.50 C#CC(=O)Nc1ccnc(c1)I a63eb59e93f76e45f9515e9a16810b42 [0,1,0,0,0,1|2,0,0]=4 100 B12R1.50 C#CC(=O)Nc1ccnc(c1)O bc5d154f188db6c74e054b4a210f19fb [0,1,0,0,0,1|2,0,0]=4 101 B12R1.50 C=CC(=O)Nc1ccnc(c1)Br 451b3b34d3474120cdc40779998782c2 [0,1,0,0,0,1|2,0,0]=4 102 B12R1.50 C=CC(=O)Nc1ccnc(c1)C 562af4a2d7ad4fe393867eb7818d1a93 [0,1,0,0,0,1|2,0,0]=4 103 B12R1.50 C=CC(=O)Nc1ccnc(c1)Cl 6cae1dd071468e75bcd9be5b96587804 [0,1,0,0,0,1|2,0,0]=4 104 B12R1.50 C=CC(=O)Nc1ccnc(c1)F ca4b42d88fa4565b3180ce318ff4c4d7 [0,1,0,0,0,1|2,0,0]=4 105 B12R1.50 C=CC(=O)Nc1ccnc(c1)I fcec6ba2e70bd6d419934386dd97cdda [0,1,0,0,0,1|2,0,0]=4 106 B12R1.50 C=CC(=O)Nc1ccnc(c1)O 051c9b41b44264f0caf5ba2cf88ad1d3 [0,1,0,0,0,1|2,0,0]=4 107 B12R1.50 CCC(=O)Nc1ccnc(c1)F cf3c4ce4e13df3544c869c1dd8b2eb4f [0,1,0,0,0,1|2,0,0]=4 108 B12R1.50 Cc1cc(ccn1)NC(=O)C=O 7c05f351b254508f9da6849a97c38177 [0,1,0,0,0,1|2,0,0]=4 109 B12R1.50 O=C(CF)Nc1ccnc(c1)F 525fa69e1c4f4b3fcf20ca6de68ff514 [0,1,0,0,0,1|2,0,0]=4 110 B12R1.50 O=C(CO)Nc1ccnc(c1)F b6fa9c83c8099c8c516ae349d621eb9a [0,1,0,0,0,1|2,0,0]=4 111 B12R1.50 O=CC(=O)Nc1ccnc(c1)Br c006f87a0374d92b79bb51115fa0e23d [0,1,0,0,0,1|2,0,0]=4 112 B12R1.50 O=CC(=O)Nc1ccnc(c1)Cl 64387725da7e5c9acb6150f50eb75c86 [0,1,0,0,0,1|2,0,0]=4 113 B12R1.50 O=CC(=O)Nc1ccnc(c1)F 780b662884d2b8e64a0e742a1b077ce4 [0,1,0,0,0,1|2,0,0]=4 114 B12R1.50 O=CC(=O)Nc1ccnc(c1)I 8ead81db5d1ea25cf2ff3afc19b0f800 [0,1,0,0,0,1|2,0,0]=4 115 B12R1.50 O=CC(=O)Nc1ccnc(c1)O c903d82613a657564260ce12d2c54763 [0,1,0,0,0,1|2,0,0]=4 116 B12R1.371 C#CC(=O)Nc1ccncc1Br 76af082c8f8dc5489c5b3d6099f3b712 [0,1,0,0,0,1|2,0,0]=4 117 B12R1.371 C#CC(=O)Nc1ccncc1C 5c447024e6b7af59281f5b80f540374f [0,1,0,0,0,1|2,0,0]=4 118 B12R1.371 C#CC(=O)Nc1ccncc1F 6738813aebaffe567ad0b4473f6b9fd5 [0,1,0,0,0,1|2,0,0]=4 119 B12R1.371 C#CC(=O)Nc1ccncc1I 61727fb9f473c36238595b55adf321cc [0,1,0,0,0,1|2,0,0]=4 120 B12R1.371 C=CC(=O)Nc1ccncc1C 55555c9954e007e77c510dd7b31ca2d8 [0,1,0,0,0,1|2,0,0]=4 121 B12R1.371 C=CC(=O)Nc1ccncc1Cl 576ef7f436909add09f5b08fa1a11c27 [0,1,0,0,0,1|2,0,0]=4 122 B12R1.371 C=CC(=O)Nc1ccncc1F 972ef84cf57b1ba9820dd4ed57bbc23b [0,1,0,0,0,1|2,0,0]=4 123 B12R1.371 C=CC(=O)Nc1ccncc1I 1e1a36d76a1ae99a35ea54a250f6f4b0 [0,1,0,0,0,1|2,0,0]=4 124 B12R1.371 CCC(=O)Nc1ccncc1Br a7a337fa2944d74a723407969db3425d [0,1,0,0,0,1|2,0,0]=4 125 B12R1.371 CCC(=O)Nc1ccncc1C cdc3b80a45179f2057f4eb28d828733a [0,1,0,0,0,1|2,0,0]=4 126 B12R1.371 CCC(=O)Nc1ccncc1F 0bcc06655d92cc85b4b8034f080d9722 [0,1,0,0,0,1|2,0,0]=4 127 B12R1.371 CCC(=O)Nc1ccncc1I 6bd5e4b36593d6512d0a0c13541830a4 [0,1,0,0,0,1|2,0,0]=4 128 B12R1.371 Cc1cnccc1NC(=O)C=O d371e040c7962bbba87a9c7b8bc33715 [0,1,0,0,0,1|2,0,0]=4 129 B12R1.371 O=C(CF)Nc1ccncc1I c72e8b9b967764d59e8cce7225a5dff0 [0,1,0,0,0,1|2,0,0]=4 130 B12R1.371 O=CC(=O)Nc1ccncc1Cl 3d92952ab7f8dc54bd6d1270b5303f29 [0,1,0,0,0,1|2,0,0]=4 131 B12R1.371 O=CC(=O)Nc1ccncc1F fc07c5d03e7c77d21e4368571ef59323 [0,1,0,0,0,1|2,0,0]=4 132 B12R1.371 O=CC(=O)Nc1ccncc1I e719b160974ef13cceec000b9064d7ae [0,1,0,0,0,1|2,0,0]=4 133 B12R1.16 Cc1ccc(cc1)C(=O)NC#N db9c029ca258c4ca02cc9c2e6a5bd644 [0,2,0,0,0,0|1,0,1]=4 134 B12R1.16 N#CNC(=O)c1cc[n+](cc1)[O-] 8824df1c25d2dbcbb80192e11a840b1f [0,2,0,0,0,0|0,0,2]=4 135 B12R1.16 N#CNC(=O)c1ccc(cc1)Br a99b0fc0654d043ac7ce11f3747c4d29 [0,2,0,0,0,0|1,0,1]=4 136 B12R1.16 N#CNC(=O)c1ccc(cc1)Cl ba54d20ca571a54a3528edc3d2dd1d85 [0,2,0,0,0,0|1,0,1]=4 137 B12R1.16 N#CNC(=O)c1ccc(cc1)F 9c493ddeafce1b54e4e15966e3479758 [0,2,0,0,0,0|1,0,1]=4 138 B12R1.16 N#CNC(=O)c1ccc(cc1)I 321a9b79bb1811f58697ecdae7bb89cd [0,2,0,0,0,0|1,0,1]=4 139 B12R1.16 N#CNC(=O)c1ccc(cc1)O 772a9f4515185f04385bbd2d486c3994 [0,2,0,0,0,0|1,0,1]=4 140 B12R1.16 N#CNC(=O)c1ccc(cc1)S 954b2a211483b0165b3c135e0f2947a6 [0,2,0,0,0,0|1,0,1]=4 141 B12R1.17 Cc1cc(ccn1)C(=O)NC#N 71c854458bce93903eb9c3a50c2dca72 [0,2,0,0,0,0|0,0,1]=3 142 B12R1.17 Cc1cc(cnn1)C(=O)NC#N 55f8079c12f5f8016650673dac6a789a [0,2,0,0,0,0|1,0,1]=4 143 B12R1.17 Cc1cc(ncn1)C(=O)NC#N a46408e5925714f16b0f24fd05700581 [0,2,0,0,0,0|1,0,1]=4 144 B12R1.17 Cc1cccc(c1)C(=O)NC#N 8969e2d1b9e0875dd0263d8e02448ab3 [0,2,0,0,0,0|1,0,1]=4 145 B12R1.17 Cc1nccc(n1)C(=O)NC#N 48fbf4043b66e2fa3e98243968dfe690 [0,2,0,0,0,0|1,0,1]=4 146 B12R1.17 N#CNC(=O)c1cccc(c1)Br 17a738b8d21e938bc893c81fe83f94aa [0,2,0,0,0,0|1,0,1]=4 147 B12R1.17 N#CNC(=O)c1cccc(c1)Cl 153a83fd06782dfd4efeb858fe6c964d [0,2,0,0,0,0|1,0,1]=4 148 B12R1.17 N#CNC(=O)c1cccc(c1)F a586fcc73b12342c700b3f2c8fa2834e [0,2,0,0,0,0|1,0,1]=4 149 B12R1.17 N#CNC(=O)c1cccc(c1)I 34b6b12465d7bd928f2df5ab61bc5e71 [0,2,0,0,0,0|1,0,1]=4 150 B12R1.17 N#CNC(=O)c1cccc(c1)O c1a129dfbf159ede7ce86d0a29a02b40 [0,2,0,0,0,0|1,0,1]=4 151 B12R1.17 N#CNC(=O)c1cccc(c1)S 63a2aef7be2f7e2604c45a9f333fa15e [0,2,0,0,0,0|1,0,1]=4 152 B12R1.17 N#CNC(=O)c1ccnc(c1)Br 302b89e5191f55b7687efa90f09aefcd [0,2,0,0,0,0|0,0,1]=3 153 B12R1.17 N#CNC(=O)c1ccnc(c1)Cl 8af3bd565497b61f42475423a058760d [0,2,0,0,0,0|0,0,1]=3 154 B12R1.17 N#CNC(=O)c1ccnc(c1)F 21c009f278742a2268796928325fa860 [0,2,0,0,0,0|0,0,1]=3 155 B12R1.17 N#CNC(=O)c1ccnc(c1)I 922e6873895bb5613652d18a95ca9edb [0,2,0,0,0,0|0,0,1]=3 156 B12R1.17 N#CNC(=O)c1ccnc(c1)O 47db7b7243af1b56f357ad5415c8c61e [0,2,0,0,0,0|0,0,1]=3 157 B12R1.17 N#CNC(=O)c1ccnc(c1)S 217dca36fb3b142d515c748b6c794d52 [0,2,0,0,0,0|0,0,1]=3 158 B12R1.17 N#CNC(=O)c1ccnc(n1)Br 51587369121e63876fcb282abb1315a9 [0,2,0,0,0,0|1,0,1]=4 159 B12R1.17 N#CNC(=O)c1ccnc(n1)Cl e8e6e4d03c0526cf8c34ecb74a293cc2 [0,2,0,0,0,0|1,0,1]=4 160 B12R1.17 N#CNC(=O)c1cnnc(c1)Br 75e00d66e43a21709bb3d196117dfdd2 [0,2,0,0,0,0|1,0,1]=4 161 B12R1.17 N#CNC(=O)c1cnnc(c1)Cl 15cd07974105cc91950e9b0682021497 [0,2,0,0,0,0|1,0,1]=4 162 B12R1.30 C#CCNC(=O)c1ccccc1 5992adae17a1dd7824373a9ef813d750 [0,2,0,0,0,0|2,0,0]=4 163 B12R1.30 C#CCNC(=O)c1ccncc1 af13236ec0c731d95033c2b461e0cffe [0,2,0,0,0,0|1,0,0]=3 164 B12R1.30 C#CCNC(=O)c1ccncn1 99d92b6f21a015623abde212e61712cb [0,2,0,0,0,0|2,0,0]=4 165 B12R1.30 C#CCNC(=O)c1ccnnc1 9c9b468f5757562eb1b7e7ec90440f61 [0,2,0,0,0,0|2,0,0]=4 166 B12R1.30 CCCNC(=O)c1ccccc1 17d55bfe3f14492436164da3d0c80e57 [0,2,0,0,0,0|2,0,0]=4 167 B12R1.30 CCCNC(=O)c1ccncc1 b693f502598d6ba38fb153a0cebb0267 [0,2,0,0,0,0|1,0,0]=3 168 B12R1.30 CCCNC(=O)c1ccncn1 5af7bda680935b060506356f810ba6a3 [0,2,0,0,0,0|2,0,0]=4 169 B12R1.30 CCCNC(=O)c1ccnnc1 ae6705bfa45000d52e03ba70c4a47920 [0,2,0,0,0,0|2,0,0]=4 170 B12R1.30 CCNCC(=O)c1ccccc1 120782ba76f814e86bdef32896186f08 [0,2,0,0,0,0|2,0,0]=4 171 B12R1.30 N#CCNC(=O)c1ccccc1 fc4b219e64be81c56d6d3aeb9506ed05 [0,2,0,0,0,0|1,0,1]=4 172 B12R1.30 N#CCNC(=O)c1ccncc1 749db0e3719d9e8ef1b563733b487f2d [0,2,0,0,0,0|0,0,1]=3 173 B12R1.30 N#CCNC(=O)c1ccncn1 ce8bd53c70f225c565a4c099a271ac60 [0,2,0,0,0,0|1,0,1]=4 174 B12R1.30 N#CCNC(=O)c1ccnnc1 4eb3a862bd92172543dcde545da20449 [0,2,0,0,0,0|1,0,1]=4 175 B12R1.30 N#CNCC(=O)c1ccccc1 90502f681dd2d0607b0bf27a7287c010 [0,2,0,0,0,0|1,0,1]=4 176 B12R1.30 N#CNCC(=O)c1ccncn1 99910e12f6cafca98b1b0c8337944f57 [0,2,0,0,0,0|1,0,1]=4 177 B12R1.30 O=C(CNCF)c1ccccc1 b008ddf68ca6c6ff7ea37d0a87275ccd [0,2,0,0,0,0|2,0,0]=4 178 B12R1.30 O=C(CNCO)c1ccccc1 1f6ea0716cbea011ade59a66de8cfc95 [0,2,0,0,0,0|2,0,0]=4 179 B12R1.30 O=C(NCCBr)c1ccccc1 7c87b4242707692635884c6b6fcd4df1 [0,2,0,0,0,0|2,0,0]=4 180 B12R1.30 O=C(NCCBr)c1ccncc1 45fdcd7147f155e6d1c4ae20d0fcf2c5 [0,2,0,0,0,0|1,0,0]=3 181 B12R1.30 O=C(NCCBr)c1ccncn1 1b9abfd90ff3e25c016d308039fb490f [0,2,0,0,0,0|2,0,0]=4 182 B12R1.30 O=C(NCCBr)c1ccnnc1 e597003da8131a10e39fa1b3052416ee [0,2,0,0,0,0|2,0,0]=4 183 B12R1.30 O=C(NCCF)c1ccccc1 e638ffad58379d89848ae9345da1475d [0,2,0,0,0,0|2,0,0]=4 184 B12R1.30 O=C(NCCF)c1ccncc1 fbe99a915ead568fcaa295143ee2ec0a [0,2,0,0,0,0|1,0,0]=3 185 B12R1.30 O=C(NCCF)c1ccncn1 6dcec3a06380a8037b0019e5be1b7c36 [0,2,0,0,0,0|2,0,0]=4 186 B12R1.30 O=C(NCCF)c1ccnnc1 6436b2193c4ea99eef0cf58ae2344731 [0,2,0,0,0,0|2,0,0]=4 187 B12R1.30 O=C(NCCI)c1ccccc1 f9da4089887204671775e3bd8a7c2cbe [0,2,0,0,0,0|2,0,0]=4 188 B12R1.30 O=C(NCCI)c1ccncc1 6bd59a58e07204c91bdb4e1795f132a9 [0,2,0,0,0,0|1,0,0]=3 189 B12R1.30 O=C(NCCI)c1ccncn1 574af761f58400fee44b06f35ef3309c [0,2,0,0,0,0|2,0,0]=4 190 B12R1.30 O=C(NCCI)c1ccnnc1 e45a5da0267776a1f75ef318c11f5434 [0,2,0,0,0,0|2,0,0]=4 191 B12R1.30 O=C(NCCO)c1ccccc1 d034a5a3334662fbb2c17b7d9b92b751 [0,2,0,0,0,0|2,0,0]=4 192 B12R1.30 O=C(NCCO)c1ccncc1 b9544645504fe39897f7e585f5d653d0 [0,2,0,0,0,0|1,0,0]=3 193 B12R1.30 O=C(NCCO)c1ccncn1 d28dccaf32e94ba6fbdc23052afcaca2 [0,2,0,0,0,0|2,0,0]=4 194 B12R1.30 O=C(NCCO)c1ccnnc1 f638618cb26b467de1e258aec7f3e9bd [0,2,0,0,0,0|2,0,0]=4 195 B12R1.30 O=C(NCCS)c1ccccc1 0eed267da0c4369b9172240aa5aa6bce [0,2,0,0,0,0|2,0,0]=4 196 B12R1.30 O=C(NCCS)c1ccncc1 d3a8346725379b5dc5719ca16669667b [0,2,0,0,0,0|1,0,0]=3 197 B12R1.30 O=C(NCCS)c1ccncn1 29b5b18821534c6ea1a43d4cb7c90966 [0,2,0,0,0,0|2,0,0]=4 198 B12R1.30 O=C(NCCS)c1ccnnc1 10a6b2011179b8b0da62ab8cd84df16c [0,2,0,0,0,0|2,0,0]=4 199 B12R1.30 O=CNCC(=O)c1ccccc1 3d692fdbbd985de7bb8ce4ed3be15af5 [0,2,0,0,0,0|2,0,0]=4 200 B12R1.308 Cc1ccccc1C(=O)NC#N d82f8f123f26de62ce6a2dc001aed439 [0,2,0,0,0,0|1,0,1]=4 201 B12R1.308 Cc1cnccc1C(=O)NC#N e161737ae50fec2fc1efdb8cf6307980 [0,2,0,0,0,0|0,0,1]=3 202 B12R1.308 Cc1cncnc1C(=O)NC#N 9522b19f44846b6aed7b38cfb89679a2 [0,2,0,0,0,0|1,0,1]=4 203 B12R1.308 Cc1cnncc1C(=O)NC#N 4aa59a662b7bd2a1866d0a64bcf6818f [0,2,0,0,0,0|1,0,1]=4 204 B12R1.308 N#CNC(=O)c1ccccc1Cl f5a3d8c86f28135d6f1d27175c4d9829 [0,2,0,0,0,0|1,0,1]=4 205 B12R1.308 N#CNC(=O)c1ccccc1F 897120182787f836051432e47ef28996 [0,2,0,0,0,0|1,0,1]=4 206 B12R1.308 N#CNC(=O)c1ccccc1I d5dae0379cfbead41c7efe728cb1f4ee [0,2,0,0,0,0|1,0,1]=4 207 B12R1.308 N#CNC(=O)c1ccccc1S fe76b6c19cdab6b64f7df35fceadd24e [0,2,0,0,0,0|1,0,1]=4 208 B12R1.308 N#CNC(=O)c1ccncc1Br 244be22351f327a4b6335e94862fb3cb [0,2,0,0,0,0|0,0,1]=3 209 B12R1.308 N#CNC(=O)c1ccncc1Cl 5fcdb58153ce1ee769109df3f8772fbd [0,2,0,0,0,0|0,0,1]=3 210 B12R1.308 N#CNC(=O)c1ccncc1F 9b96a54db61ccfc869060f7bf77f56dd [0,2,0,0,0,0|0,0,1]=3 211 B12R1.308 N#CNC(=O)c1ccncc1I 4ecfa3dadf6c8518a735296ae4fe6def [0,2,0,0,0,0|0,0,1]=3 212 B12R1.308 N#CNC(=O)c1cnncc1Br 96dfe1070825a3ccc8005815ba9f0946 [0,2,0,0,0,0|1,0,1]=4 213 B12R1.308 N#CNC(=O)c1cnncc1Cl 327529414ebf87bc2bd06f41f81f0578 [0,2,0,0,0,0|1,0,1]=4 214 B12R1.308 N#CNC(=O)c1ncncc1Br d24e65215490a45ff32fb5a846755d34 [0,2,0,0,0,0|1,0,1]=4 215 B12R1.308 N#CNC(=O)c1ncncc1Cl 08521122fbe3817ba8e0cd3ffce94712 [0,2,0,0,0,0|1,0,1]=4 216 B12R1.308 N#CNC(=O)c1ncncc1F 0f5a67c35d39f3ecb4ed09c5f1651393 [0,2,0,0,0,0|1,0,1]=4 217 B12R2.2 c1c[nH]c(c1)c2ccncc2 00fa8d2ab04de210839baab874eb5a0d [0,1,0,1,0,0|2,0,0]=4 218 B12R2.2 c1cc(ccn1)c2c[nH]cn2 4e7889eead6bbc8656d9f6556582baa7 [0,1,0,1,0,0|1,0,1]=4 219 B12R2.2 c1cc(ccn1)c2c[nH]nn2 3678ca0318a03ac8e263d8312fcda586 [0,1,0,1,0,0|1,0,1]=4 220 B12R2.2 c1cc(ccn1)c2cc[nH]c2 f5ebef512b12877556bee11f96bc2725 [0,1,0,1,0,0|2,0,0]=4 221 B12R2.2 c1cc(ccn1)c2cc[nH]n2 0289530a96ac9c80437a2b4fac464c9b [0,1,0,1,0,0|1,0,1]=4 222 B12R2.2 c1cc(ccn1)c2cn[nH]c2 b58212f3b0c25df7e4f5dc357f49c59e [0,1,0,1,0,0|1,0,1]=4 223 B12R2.2 c1cc(ccn1)c2nc[nH]n2 f94d157f4d8fdf881272c622edcc01df [0,1,0,1,0,0|1,0,1]=4 224 B12R2.2 c1cc(ccn1)c2ncc[nH]2 1e9fa19359413ffe48cceff0c59e3619 [0,1,0,1,0,0|2,0,0]=4 225 B12R2.2 c1cc(ccn1)c2nn[nH]n2 6fdc7fd8081e3575df02054705a5a2ca [0,1,0,1,0,0|1,0,1]=4 226 B12R1.27 C#CC(=O)NCc1ccncc1 7734e53a717c5de34cd241985b8cfd84 [0,0,0,0,0,2|2,0,0]=4 227 B12R1.27 C=CC(=O)NCc1ccncc1 085e847310f695baa790e2184662469d [0,0,0,0,0,2|2,0,0]=4 228 B12R1.27 CCC(=O)CNc1ccncc1 bb08ae1abbdea9bdec7ae829443f455d [0,0,0,0,0,2|2,0,0]=4 229 B12R1.27 CCC(=O)COc1ccncc1 00ef9df8c2954a5dbdd027032485abe5 [0,0,0,0,0,2|2,0,0]=4 230 B12R1.27 CCC(=O)NCc1ccncc1 144e26626888e38f930efdfdcacd3026 [0,0,0,0,0,2|2,0,0]=4 231 B12R1.27 CNC(=O)CNc1ccccc1 9c8781c492a9bef282f2e4766dfd7321 [0,0,0,0,0,2|2,0,0]=4 232 B12R1.27 CNC(=O)CNc1ccncc1 cb6bf41ad771ff76a746a99e372cd865 [0,0,0,0,0,2|1,0,0]=3 233 B12R1.27 CNC(=O)CNc1ccncn1 c0669f5b7b0f951d38ee50f87a994a04 [0,0,0,0,0,2|2,0,0]=4 234 B12R1.27 CNC(=O)CNc1ccnnc1 e32ab8448ea06344b91a77f1d56fd4a7 [0,0,0,0,0,2|2,0,0]=4 235 B12R1.27 CNC(=O)COc1ccncc1 fdffb7e35ed97f6ad7614209cd65357a [0,0,0,0,0,2|1,0,0]=3 236 B12R1.27 CNC(=O)COc1ccnnc1 350c3df6381c3c7701a6a2c8f329669c [0,0,0,0,0,2|2,0,0]=4 237 B12R1.27 COC(=O)CNc1ccncc1 4b6a9e8b399f3b2656c00a1a6d53d873 [0,0,0,0,0,2|2,0,0]=4 238 B12R1.27 COC(=O)COc1ccncc1 0e6c838d44328ff91eb92d7c7be39fd1 [0,0,0,0,0,2|2,0,0]=4 239 B12R1.27 O=C(CF)NCc1ccncc1 3f91363ab12717dc7294b05ffdae271f [0,0,0,0,0,2|2,0,0]=4 240 B12R1.27 O=C(CNc1ccccc1)NO b700dc391e059a1fe9e2fea74fdf720f [0,0,0,0,0,2|2,0,0]=4 241 B12R1.27 O=C(CNc1ccncc1)NO e534a6d29b9c11617e3a2a773fd0b2e3 [0,0,0,0,0,2|1,0,0]=3 242 B12R1.27 O=C(CNc1ccncn1)NO 935af343186b17be6f3926b684059629 [0,0,0,0,0,2|2,0,0]=4 243 B12R1.27 O=C(CNc1ccnnc1)NO 8731a2af22f8e81dd7ff9e6b6aa9753b [0,0,0,0,0,2|2,0,0]=4 244 B12R1.27 O=C(CO)CNc1ccncc1 a9956d0800a44e92c213c4374d265d3b [0,0,0,0,0,2|2,0,0]=4 245 B12R1.27 O=C(CO)NCc1ccncc1 e6e3500e223e964fc174f8ea1c4cb0cf [0,0,0,0,0,2|2,0,0]=4 246 B12R1.27 O=C(CS)NCc1ccncc1 3c01785cc067c5560ab97b77c8bba642 [0,0,0,0,0,2|2,0,0]=4 247 B12R1.27 O=CC(=O)NCc1ccncc1 afc3631f52afd36efc841db8b4fc7d06 [0,0,0,0,0,2|2,0,0]=4