smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(O)C(C)(C)OB(O)c1cc([N+](=O)[O-])cnc1Cl 1565503629 CLTPYNLIAFMVBA-UHFFFAOYSA-N 302.523 0.897 5 30 DCBC CC(=O)[C@H](O)[C@H](O)N(CCc1ccc(O)c([N+](=O)[O-])c1)N=O 299754613 ATSJJPKTXXFWFI-RYUDHWBXSA-N 313.266 0.095 5 30 DCBC CC(=O)[C@H](O)[C@@H](O)N(CCc1ccc(O)c([N+](=O)[O-])c1)N=O 299754612 ATSJJPKTXXFWFI-NWDGAFQWSA-N 313.266 0.095 5 30 DCBC O=C(NC(=O)c1csc([N+](=O)[O-])c1)NN1CCOCC1 143345 MRKIBZQFGJHSDR-UHFFFAOYSA-N 300.296 0.343 5 30 DCBC C[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O 242648368 QURSGHQPKUXLAD-DBCZBBSZSA-N 319.697 0.455 5 30 DCBC O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1OCc1ccc([N+](=O)[O-])cc1 215720431 DXDZEWCKZWYYFF-LPWJVIDDSA-N 316.269 0.965 5 30 DCBC C[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@@H](O)[C@H](O)[C@@H]1O 44019559 QURSGHQPKUXLAD-BSOOIWJMSA-N 319.697 0.455 5 30 DCBC O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO 1903557 SURCGQGDUADKBL-UHFFFAOYSA-N 301.258 0.841 5 30 DCBC C[C@@H]([C@H](c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-] 102897 PJWHWXPUWHBNRU-IONNQARKSA-N 324.362 0.525 5 30 DCBC CCOC(=O)CSc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 4323833 AFCPTEJIPRZYMR-UHFFFAOYSA-N 320.348 0.897 5 30 DCBC Cc1ncc([N+](=O)[O-])n1C[C@@](C)(O)n1c([N+](=O)[O-])cnc1C 223660276 AEYZNGRYQMTGRA-LLVKDONJSA-N 310.270 0.878 5 30 DCBC NS(=O)(=O)c1ccc(NC[C@H]2COCCO2)c([N+](=O)[O-])c1 52490181 RQTYXXLPLPXMNF-QMMMGPOBSA-N 317.323 0.070 5 30 DCBC Cc1nc2c(O)c3c(=O)n(C)c(C)nc3c(O)c2c(=O)n1C 39124430 SKGHYOKFLRZJSR-UHFFFAOYSA-N 302.290 0.208 5 30 DCBC CCOC(=O)CN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1 72266081 IOVLRVUFABZVBF-UHFFFAOYSA-N 308.338 0.862 5 30 DCBC C[C@@H]1O[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O 223524875 JVQFCJCGZQPUHG-NFOQIUCISA-N 301.320 0.514 5 30 DCBC Cc1ccc([N+](=O)[O-])cc1N(S(C)(=O)=O)S(C)(=O)=O 1026818 AANYHLKFVXTOAC-UHFFFAOYSA-N 308.337 0.629 5 30 DCBC C[N@@+]1([O-])[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21 328577242 GSYQNAMOFFWAPF-NQKASHHOSA-N 319.357 0.931 5 30 DCBC in-vitro CC(=O)Nc1ccc([N+](=O)[O-])cc1B(O)OC(C)(C)C(C)(C)O 200315075 XTBGGQYLTQCSNK-UHFFFAOYSA-N 324.142 0.807 5 30 DCBC O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1OCc1ccc([N+](=O)[O-])cc1 215720481 DXDZEWCKZWYYFF-NDBYEHHHSA-N 316.269 0.965 5 30 DCBC Cn1c(=O)c2c3nc4ccccc4cc3c(=O)n(C)c2n(C)c1=O 161542 LMLBMNRXNFSYBI-UHFFFAOYSA-N 322.324 0.637 5 30 DCBC C[N@+]1([O-])[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21 256291540 GSYQNAMOFFWAPF-GDJFNNJASA-N 319.357 0.931 5 30 DCBC in-vitro C[C@H]([C@H](c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-] 102900 PJWHWXPUWHBNRU-VXNVDRBHSA-N 324.362 0.525 5 30 DCBC CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]([N+](=O)[O-])[C@H]1O 255986862 MAAGUERFABWWEG-UCKQBZRPSA-N 311.290 0.478 5 30 DCBC CC(C)(C)OC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O 2265356111 ZVQAPWFKUMJSAI-UHFFFAOYSA-O 311.424 0.865 5 30 DCBC O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1NCCO 1735998 WNRXHVDAVJMDMM-UHFFFAOYSA-N 301.258 0.841 5 30 DCBC Nn1c(=O)c(Cc2ccccc2)nn2c(=O)c3ccccc3nc12 36050849 YMDWYXUFMJTJID-UHFFFAOYSA-N 319.324 0.709 5 30 DCBC COC(=O)CSc1sc(S(N)(=O)=O)cc1[N+](=O)[O-] 8648544 CDRDOOSQOKWWSH-UHFFFAOYSA-N 312.350 0.569 5 30 DCBC C[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O 238791341 JVQFCJCGZQPUHG-BVWHHUJWSA-N 301.320 0.514 5 30 DCBC CC(=O)[C@@H](O)[C@@H](O)N(CCc1ccc(O)c([N+](=O)[O-])c1)N=O 299754614 ATSJJPKTXXFWFI-VXGBXAGGSA-N 313.266 0.095 5 30 DCBC Cc1ncc([N+](=O)[O-])n1C[C@](C)(O)n1c([N+](=O)[O-])cnc1C 223660216 AEYZNGRYQMTGRA-NSHDSACASA-N 310.270 0.878 5 30 DCBC CC(=O)[C@@H](O)[C@H](O)N(CCc1ccc(O)c([N+](=O)[O-])c1)N=O 299754611 ATSJJPKTXXFWFI-NEPJUHHUSA-N 313.266 0.095 5 30 DCBC Cc1nc2c(O)c3nc(C)n(C)c(=O)c3c(O)c2c(=O)n1C 39124428 GZHHINGARPJZLW-UHFFFAOYSA-N 302.290 0.208 5 30 DCBC N=C(N)NCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O 13541842 GMUZONCGCFZJPY-JTQLQIEISA-N 323.309 0.041 5 30 DCBC Cc1ccc([C@H](C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1 101892 MKWMMNORRJNSKN-NSHDSACASA-N 318.333 0.383 5 30 DCBC Cc1ccc([C@@H](C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1 101889 MKWMMNORRJNSKN-LLVKDONJSA-N 318.333 0.383 5 30 DCBC C[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@H](O)[C@H](O)[C@@H]1O 242648369 QURSGHQPKUXLAD-QLOSAFNOSA-N 319.697 0.455 5 30 DCBC C[C@@H]([C@@H](c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-] 102890 PJWHWXPUWHBNRU-CBAPKCEASA-N 324.362 0.525 5 30 DCBC CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]([N+](=O)[O-])[C@H]1O 255986861 MAAGUERFABWWEG-FAYOZSNISA-N 311.290 0.478 5 30 DCBC C[N@@+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21 299814423 GSYQNAMOFFWAPF-WOGHDAOTSA-N 319.357 0.931 5 30 DCBC in-vitro O=C1[C@H]2[C@H](C(=O)N1OCc1ccc([N+](=O)[O-])cc1)[C@H]1C=C[C@H]2O1 247300512 DXDZEWCKZWYYFF-FDYHWXHSSA-N 316.269 0.965 5 30 DCBC C[C@H]([C@@H](c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-] 102893 PJWHWXPUWHBNRU-APPZFPTMSA-N 324.362 0.525 5 30 DCBC Cc1ncc([N+](=O)[O-])n1CCNC(=O)Cn1ccnc1[N+](=O)[O-] 17213013 OLBKKJWKUWGTRS-UHFFFAOYSA-N 323.269 0.021 5 30 DCBC CN1C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O 100293218 GYUWWUXRXWPPPF-UHFFFAOYSA-N 305.246 0.444 5 30 DCBC