smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc([C@H](C)Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 33605886 BTWLKKFTPCBOEM-ZDUSSCGKSA-N 359.422 5.050 5 30 FKBC O=[N+]([O-])/C=C/c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 2519268 VLKZULIHYKJZTG-VAWYXSNFSA-N 361.397 5.092 5 30 FKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1Cl 1036279 KCRPZULHEGWEMG-UHFFFAOYSA-N 352.095 5.713 5 30 FKBC CCCNCCc1cccc2c1[nH]c1cc3scnc3c3nccc2c13 2384260 FDGUNBRMWVXKQW-UHFFFAOYSA-N 360.486 5.021 5 30 FKBC O=[N+]([O-])C1=Cc2c(ccc3ccccc23)O[C@H]1c1cccc2ccccc12 2155459 ZRWMAJYLOPQSCL-QHCPKHFHSA-N 353.377 5.744 5 30 FKBC CC(C)Cc1ccc([C@@H](C)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 4390654 GEKNSWMVPXAZAY-OAHLLOKOSA-N 366.486 6.069 5 30 FKBC O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@@H]1c1c(Cl)cccc1Cl 4377852 SZOJSVYBIUQPMM-HNNXBMFYSA-N 356.592 5.398 5 30 FKBC O=[N+]([O-])C1=Cc2c(ccc3ccccc23)O[C@@H]1c1cccc2ccccc12 2155461 ZRWMAJYLOPQSCL-HSZRJFAPSA-N 353.377 5.744 5 30 FKBC O=[N+]([O-])c1ccc(Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 1040999 IYFCVEYZSVOBTC-UHFFFAOYSA-N 373.437 5.803 5 30 FKBC O[C@H](c1cc2cc(C(F)(F)F)ccc2c2ccccc12)[C@H]1CCCCN1 3602517 WITQTPRCDISTBQ-WOJBJXKFSA-N 359.391 5.187 5 30 FKBC CC(C)Sc1c(Cl)cccc1NC(=O)Nc1cccc([N+](=O)[O-])c1 1040187 NMSIJVQYQWFAQP-UHFFFAOYSA-N 365.842 5.393 5 30 FKBC COc1cccc(-c2cn(Cc3cccc4cc5ccccc5cc34)nn2)c1 44137524 CXPAMTDFJCCSLH-UHFFFAOYSA-N 365.436 5.308 5 30 FKBC Cc1ccc(C(=O)C2=NNC[C@@H]2c2c3ccccc3cc3ccccc23)cc1 4336580 BUGYRKWOEFCKGA-JOCHJYFZSA-N 364.448 5.227 5 30 FKBC Clc1c2ccccc2c(Cl)c2c(Cl)c3ccccc3c(Cl)c12 2566819 HIUSGPNJAMPAIM-UHFFFAOYSA-N 366.074 7.760 5 30 FKBC BrC1=CC=C2C=CC3=C(Br)C=CC4=CC=C1[C@H]2[C@@H]43 221118470 DISVNVFCBQKZMK-HOTGVXAUSA-N 362.064 5.093 5 30 FKBC Cc1ccc(NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Cl 4323506 IQMHGMBQWLQPJO-UHFFFAOYSA-N 356.234 5.019 5 30 FKBC COc1cc(N[C@H](C)CCCN(C)C)c2nc3ccc(Cl)cc3cc2c1 5320191 VZLSHAUEBAEMHM-CQSZACIVSA-N 371.912 5.192 5 30 FKBC O=[N+]([O-])C1=Cc2c(ccc3ccccc23)O[C@@H]1c1c(Cl)cccc1Cl 4388987 QDGLOAMKOHXCSD-IBGZPJMESA-N 372.207 5.898 5 30 FKBC CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)([N+](=O)[O-])C1 19328555 LGMAAKQUWQWLTL-PMACEKPBSA-N 369.594 5.030 5 30 FKBC O=c1cc2oc3cc(O)c(Cl)cc3c(-c3ccccc3)c-2cc1Cl 199908467 WRBIJMLVKQAREM-UHFFFAOYSA-N 357.192 5.577 5 30 FKBC COc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1)C[C@H]2c1ccccc1 4306823 GRQQEBWLPFHWFS-ICSRJNTNSA-N 360.413 5.292 5 30 FKBC CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCCCC1 222263178 GCKWQEGQAWYOGH-UHFFFAOYSA-N 355.276 5.152 5 30 FKBC O=C(Nc1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-])c1ccco1 1025155 GGKWIQCJZMYSOG-UHFFFAOYSA-N 374.805 5.245 5 30 FKBC CC[C@]1(c2ccccc2)O[C@@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc21 4307439 XSUSIXFYAUGKFV-FCHUYYIVSA-N 360.413 5.389 5 30 FKBC O=[N+]([O-])c1ccc(Sc2ssc(=S)c2-c2ccccc2)nc1 2152665 LJKKLVRCCUONBH-UHFFFAOYSA-N 364.498 5.660 5 30 FKBC Cc1c(C)c(C)c(CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1C 4377088 IIEGHCIWNWMYSK-UHFFFAOYSA-N 372.515 6.039 5 30 FKBC O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@@H]1c1ccc(Cl)cc1Cl 4377854 HPYKRCYFUPZWHZ-OAHLLOKOSA-N 356.592 5.398 5 30 FKBC O=C(Oc1c([N+](=O)[O-])ccc2cccnc12)c1ccc(-c2ccccc2)cc1 5934566 OTPVYUAUGOPUMD-UHFFFAOYSA-N 370.364 5.029 5 30 FKBC C[N+](C)(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl 33638826 TXGQDBJLUBDZNO-UHFFFAOYSA-N 364.123 6.077 5 30 FKBC O=C(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 38613593 FSWIERNYXQOBNZ-UHFFFAOYSA-N 359.130 6.017 5 30 FKBC c1ccc(Nc2c3ccccc3c(Nc3ccccc3)c3ccccc23)cc1 3018587 VIFUTGPSFHEVLJ-UHFFFAOYSA-N 360.460 7.480 5 30 FKBC O=[N+]([O-])c1cc(C2SCCS2)ccc1Sc1ccc(Cl)cc1 3120398 SSUTXHVPTVBZJQ-UHFFFAOYSA-N 369.920 5.878 5 30 FKBC c1ccc2sc3c([nH]c2c1)c1ccccc1c1[nH]c2ccccc2sc13 96327911 SZPAJMNUVAAPRT-UHFFFAOYSA-N 370.502 7.356 5 30 FKBC CCCC[C@@H](CC)CN1CN(C[C@H](CC)CCCC)CC(C)([N+](=O)[O-])C1 256078918 LGMAAKQUWQWLTL-WOJBJXKFSA-N 369.594 5.030 5 30 FKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(C(F)(F)F)cn1 1047659 GBJSZCMVBGKAJU-UHFFFAOYSA-N 368.258 5.179 5 30 FKBC O=C(O)c1ccccc1Sc1ccccc1-c1ccccc1[N+](=O)[O-] 4342991 IVXIHUHIWRBRAP-UHFFFAOYSA-N 351.383 5.111 5 30 FKBC O=[N+]([O-])c1cccc(Oc2cccc(Oc3cccc([N+](=O)[O-])c3)c2)c1 6092520 NYKPGQHPZCGOFF-UHFFFAOYSA-N 352.302 5.088 5 30 FKBC O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)c1 4336279 YWBDWXCPZAGHNJ-DQRAZIAOSA-N 373.437 5.346 5 30 FKBC CN(C(=S)NC(=O)c1ccccc1)c1c2ccccc2cc2ccccc12 2384230 LGBCEIZSSAFURN-UHFFFAOYSA-N 370.477 5.144 5 30 FKBC CC[N+](C)(CC)C(=O)N(C)c1ccc(Sc2ccc(Cl)cc2)cc1 604934893 NEHJSLOGEJCSDD-UHFFFAOYSA-N 363.934 5.534 5 30 FKBC O=[N+]([O-])c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2023546 UJNGLGOZLJRNNN-UHFFFAOYSA-N 371.285 5.240 5 30 FKBC O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F 1036280 PGLMXEGCEAXTEX-UHFFFAOYSA-N 352.095 5.713 5 30 FKBC Cc1noc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1[N+](=O)[O-] 1035008 KZFZBIGAKVEWHK-NSCUHMNNSA-N 366.217 5.099 5 30 FKBC O=[N+]([O-])c1cccnc1Sc1ssc(=S)c1-c1ccccc1 2152669 NWSTVPMQTBGWNQ-UHFFFAOYSA-N 364.498 5.660 5 30 FKBC Cc1ccc(C(=O)C2=NNC[C@H]2c2c3ccccc3cc3ccccc23)cc1 4336581 BUGYRKWOEFCKGA-QFIPXVFZSA-N 364.448 5.227 5 30 FKBC O[C@@H](c1cc2cc(C(F)(F)F)ccc2c2ccccc12)[C@H]1CCCCN1 3602515 WITQTPRCDISTBQ-UXHICEINSA-N 359.391 5.187 5 30 FKBC O=[N+]([O-])c1cc(Cl)c(Sc2ccccc2)cc1Sc1ccccc1 4344495 XHZHCLDMZQRBLA-UHFFFAOYSA-N 373.886 6.551 5 30 FKBC Clc1ccc(Nc2nnc3c4ccccc4c4ccccc4c3n2)cc1 1041229 WOLQBKWJWAAHST-UHFFFAOYSA-N 356.816 5.728 5 30 FKBC Clc1ccc2nc3ccccc3c(Sc3ncnc4ccccc34)c2c1 5422178 LLLWIYPZJYCYHG-UHFFFAOYSA-N 373.868 6.136 5 30 FKBC Clc1ccccc1-c1cn(Cc2c3ccccc3cc3ccccc23)nn1 44137518 OYMCUNBQVFZYTM-UHFFFAOYSA-N 369.855 5.953 5 30 FKBC COc1ccc(Nc2nnc3c4ccccc4c4ccccc4c3n2)cc1 1041230 OLUQJOLSUPVCPO-UHFFFAOYSA-N 352.397 5.083 5 30 FKBC O=c1c(Cc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)sc2ccccc12 4344314 FIHUYMRMUGOOEX-UHFFFAOYSA-N 373.433 5.428 5 30 FKBC O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3OCc3ccccc3)on2)cc1 1036837 RVBJFZWOYZEMFM-UHFFFAOYSA-N 372.380 5.496 5 30 FKBC O=[N+]([O-])C1=Cc2c(ccc3ccccc23)O[C@H]1c1c(Cl)cccc1Cl 4388986 QDGLOAMKOHXCSD-LJQANCHMSA-N 372.207 5.898 5 30 FKBC O[C@@H](c1cc2cc(C(F)(F)F)ccc2c2ccccc12)[C@@H]1CCCCN1 3602519 WITQTPRCDISTBQ-PMACEKPBSA-N 359.391 5.187 5 30 FKBC O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1Sc1ccc(Cl)cc1 1023869 PZFMQNXQGRXZIR-UHFFFAOYSA-N 365.241 5.844 5 30 FKBC O=C(Nc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccc1)c1cccs1 1030261 VMUOLHCCODAQIH-UHFFFAOYSA-N 363.398 5.057 5 30 FKBC COc1cc([C@@H](C)Oc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 33605884 BTWLKKFTPCBOEM-CYBMUJFWSA-N 359.422 5.050 5 30 FKBC CSc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 2162632 HKXPWGSNAGHEPR-UHFFFAOYSA-N 374.296 5.036 5 30 FKBC CC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 2163196 QZDUJIRCDQAKLW-UHFFFAOYSA-N 373.758 6.357 5 30 FKBC O=C(Nc1ccccc1)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 1047674 KUACLSBXVHZZGJ-UHFFFAOYSA-N 368.776 5.293 5 30 FKBC BrC1=CC=C2C=CC3=C(Br)C=CC4=CC=C1[C@@H]2[C@H]43 221118605 DISVNVFCBQKZMK-HZPDHXFCSA-N 362.064 5.093 5 30 FKBC CCCCCCOc1cc(C=O)c([N+](=O)[O-])cc1OCCCCCC 33607001 QAHWYUZOCUJCSW-UHFFFAOYSA-N 351.443 5.326 5 30 FKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1SCc1c(F)cccc1Cl 2151116 JSWSVBHUYLMPLJ-UHFFFAOYSA-N 365.735 5.698 5 30 FKBC O[C@H](c1cc2cc(C(F)(F)F)ccc2c2ccccc12)[C@@H]1CCCCN1 3602520 WITQTPRCDISTBQ-VQTJNVASSA-N 359.391 5.187 5 30 FKBC N=c1cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 4365678 FUUNETATXBTDDS-UHFFFAOYSA-N 362.436 5.353 5 30 FKBC COc1cc2c(c([N+](=O)[O-])c1)N[C@@H](c1ccccc1)C[C@H]2c1ccccc1 4306827 GRQQEBWLPFHWFS-AZUAARDMSA-N 360.413 5.292 5 30 FKBC Cc1nc(-c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cs1 3126546 SGQKMYLGVOOMAH-UHFFFAOYSA-N 362.863 5.831 5 30 FKBC COc1cc(N[C@@H](C)CCCN(C)C)c2nc3ccc(Cl)cc3cc2c1 5319733 VZLSHAUEBAEMHM-AWEZNQCLSA-N 371.912 5.192 5 30 FKBC CC[C@@]1(c2ccccc2)O[C@@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc21 4307437 XSUSIXFYAUGKFV-VXKWHMMOSA-N 360.413 5.389 5 30 FKBC BrC1=CC=C2C=CC3=C(Br)C=CC4=CC=C1[C@H]2[C@H]43 221118535 DISVNVFCBQKZMK-IYBDPMFKSA-N 362.064 5.093 5 30 FKBC CC(=O)OC(OC(C)=O)c1c2ccccc2cc2c1ccc1ccccc12 5437747 LRTXBMQWXYFKCR-UHFFFAOYSA-N 358.393 5.271 5 30 FKBC O=[N+]([O-])c1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1 1046842 TYPAMMBHFRMLRE-UHFFFAOYSA-N 350.321 5.404 5 30 FKBC COc1cc2c(c([N+](=O)[O-])c1)N[C@@H](c1ccccc1)C[C@@H]2c1ccccc1 4306822 GRQQEBWLPFHWFS-UYAOXDASSA-N 360.413 5.292 5 30 FKBC Cc1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c(C)c1Cl 2161174 PXYXIVHILVCDHW-UHFFFAOYSA-N 357.149 5.219 5 30 FKBC O=C(C1=NNC[C@H]1c1c2ccccc2cc2ccccc12)c1ccc(F)cc1 4336582 VTEFCXGBZSXROE-NRFANRHFSA-N 368.411 5.058 5 30 FKBC O=[N+]([O-])C1=Cc2c(ccc3ccccc23)O[C@H]1c1c(F)cccc1Cl 2155312 MIWXIRGJMYAGTQ-LJQANCHMSA-N 355.752 5.384 5 30 FKBC CC[C@]1(c2ccccc2)O[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc21 4307441 XSUSIXFYAUGKFV-FGZHOGPDSA-N 360.413 5.389 5 30 FKBC Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2cc(F)ccc2n1 1040659 SHUJPKFDEKMGSI-UHFFFAOYSA-N 366.270 5.402 5 30 FKBC CC(C)Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1 95931100 OOIXIALNQUCJJK-UHFFFAOYSA-N 374.376 7.433 5 30 FKBC Cc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)cc(-c3ccccc3)n2)cc1 33606106 YPYPJMXGXMZAHI-UHFFFAOYSA-N 366.420 6.299 5 30 FKBC O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@H]1c1c(Cl)cccc1Cl 4377853 SZOJSVYBIUQPMM-OAHLLOKOSA-N 356.592 5.398 5 30 FKBC CC[C@@]1(c2ccccc2)O[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc21 4307440 XSUSIXFYAUGKFV-YADHBBJMSA-N 360.413 5.389 5 30 FKBC O=C(C1=NNC[C@@H]1c1c2ccccc2cc2ccccc12)c1ccc(F)cc1 4336583 VTEFCXGBZSXROE-OAQYLSRUSA-N 368.411 5.058 5 30 FKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1c(Cl)cccc1Cl 1037914 XMZIQJSGPNZNFG-UHFFFAOYSA-N 352.095 5.713 5 30 FKBC CC[N+](CC)(CC)c1ccc(-c2ccc([N+](CC)(CC)CC)cc2)cc1 5688384 JFKUNVRIUWHIIW-UHFFFAOYSA-N 354.582 6.088 5 30 FKBC CCCC[C@H](CC)CN1CN(C[C@H](CC)CCCC)C[C@@](C)([N+](=O)[O-])C1 256078917 LGMAAKQUWQWLTL-WKCHPHFGSA-N 369.594 5.030 5 30 FKBC O=[N+]([O-])c1ccc(-c2csc(-c3ccc(-c4cccs4)s3)n2)cc1 3466938 FXJDJAMSCDAPIV-UHFFFAOYSA-N 370.480 6.175 5 30 FKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(-c2ccccc2)cc1 2150405 VEAGFYUXFDTGQL-UHFFFAOYSA-N 359.303 6.073 5 30 FKBC COc1cc2c(c([N+](=O)[O-])c1)N[C@H](c1ccccc1)C[C@@H]2c1ccccc1 4306819 GRQQEBWLPFHWFS-QUCCMNQESA-N 360.413 5.292 5 30 FKBC O=[N+]([O-])c1c(Cl)nc2c(F)c(Br)c(Cl)cc2c1Cl 2265369657 ZOAFALVDKHYHEI-UHFFFAOYSA-N 374.380 5.005 5 30 FKBC CC(C)(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(C(C)(C)C)c1 2161328 WPVHAIFFEIOZBO-UHFFFAOYSA-N 355.434 5.409 5 30 FKBC O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@H]1c1ccc(Cl)cc1Cl 4377855 HPYKRCYFUPZWHZ-HNNXBMFYSA-N 356.592 5.398 5 30 FKBC O=C1CC(=O)c2sc3c4sc5ccccc5c4c4cocc4c3c2C1 137273544 BOWXZFCCLFMCPO-UHFFFAOYSA-N 362.431 5.713 5 30 FKBC CCCC[N+](CCCC)(CCCC)Cc1cc(=O)oc2cc(OC)ccc12 138235472 QEASYGDDSQYYBG-UHFFFAOYSA-N 374.545 5.519 5 30 FKBC O=[N+]([O-])c1c(Cl)c(Cl)cc2c1Oc1cc(Cl)c(Cl)cc1O2 5784201 IXSTUEXABKYCLK-UHFFFAOYSA-N 366.971 6.106 5 30 FKBC CC(C)Cc1ccc([C@H](C)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 4390655 GEKNSWMVPXAZAY-HNNXBMFYSA-N 366.486 6.069 5 30 FKBC O=[N+]([O-])C1=Cc2c(ccc3ccccc23)O[C@@H]1c1c(F)cccc1Cl 2155309 MIWXIRGJMYAGTQ-IBGZPJMESA-N 355.752 5.384 5 30 FKBC