smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(Sc2ccc(C3SCCS3)cc2[N+](=O)[O-])cc1 129174 FLWOCNHGYQGUGY-UHFFFAOYSA-N 349.502 5.533 5 30 EKBC Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(C)c1Cl 150495 NJOUKPQEYAXLJI-UHFFFAOYSA-N 345.704 5.676 5 30 EKBC Cc1ccc(Sc2cc(-n3cccc3)c(Cl)cc2[N+](=O)[O-])cc1 84569 SCMLQBDVGABDHP-UHFFFAOYSA-N 344.823 5.499 5 30 EKBC Cc1cc2c(cc1C)CSC(C)(c1cccc([N+](=O)[O-])c1)SC2 2159052 CCRPLTGXQHEODY-UHFFFAOYSA-N 345.489 5.565 5 30 EKBC O=C(O)c1cc(-c2cccc(Cl)c2)nc2cc3ccccc3cc12 99032 XOAWDPYZEMCNDO-UHFFFAOYSA-N 333.774 5.407 5 30 EKBC Cc1cccc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 90516 NEBDEEMAEAGUBV-UHFFFAOYSA-N 331.677 5.368 5 30 EKBC C[N+](C)([O-])CC/C=C1\c2ccccc2C=Cc2c(Cl)cccc21 1009 CMPHKNLTWCBULI-LICLKQGHSA-N 325.839 5.220 5 30 EKBC in-man C/C(=C\c1ccccc1[N+](=O)[O-])c1cc2ccccc2c2ccccc12 13468213 REZNQRSOZYMQNE-JQIJEIRASA-N 339.394 6.462 5 30 EKBC O=[N+]([O-])c1ccc(-c2csc(-c3ccc(F)c(Cl)c3)n2)cc1 166360 MNOWNFHATVXGHA-UHFFFAOYSA-N 334.759 5.178 5 30 EKBC CC(=O)O[C@@H]1Cc2c3ccc4ccccc4c3cc3ccc(C)c1c23 6071516 DTDNHCYJVIUBGT-OAQYLSRUSA-N 326.395 5.615 5 30 EKBC Brc1c2ccccc2c2ccc3cccc4ccc1c2c43 95842471 MJSYSGSEEADMTK-UHFFFAOYSA-N 331.212 6.500 5 30 EKBC in-vitro Cc1cc2c(cc1C)CSC(C)(c1ccc([N+](=O)[O-])cc1)SC2 3046284 VQUZADLUXVCLAQ-UHFFFAOYSA-N 345.489 5.565 5 30 EKBC CC(C)(C)c1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 4390709 GZRZGBAECHRWSP-UHFFFAOYSA-N 338.432 5.683 5 30 EKBC Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1CCC2 83692 NLRABWNLZARFGM-UHFFFAOYSA-N 337.297 5.203 5 30 EKBC c1ccc(-n2c3ccccc3c3cc4[nH]c5ccccc5c4cc32)cc1 112974483 GPGGOIGDVKWSLJ-UHFFFAOYSA-N 332.406 6.418 5 30 EKBC O=[N+]([O-])c1ccc2oc([C@@H](O)c3ccc(-c4ccccc4)cc3)cc2c1 83750 ZNMOFDBPZNWCGV-NRFANRHFSA-N 345.354 5.090 5 30 EKBC O=[N+]([O-])c1cc(C2SCCS2)ccc1SC1CCCCC1 3120400 BVIOTZWYNOEKAT-UHFFFAOYSA-N 341.523 5.498 5 30 EKBC O[C@H]1C=Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@@H]1O 6117929 WRVXSEQFNZZEJV-RDPSFJRHSA-N 336.390 5.158 5 30 EKBC O=Cc1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 32287851 ZBUKGLLJDMRAAF-UHFFFAOYSA-N 343.131 6.131 5 30 EKBC O=[N+]([O-])c1ccc(Sc2ccccc2)nc1Sc1ccccc1 3467810 QVCBWYIJRYAWCO-UHFFFAOYSA-N 340.429 5.292 5 30 EKBC O=Cc1c2ccccc2c2c3ccccc3c3cccc4ccc1c2c43 96331020 NOWSPGRARFNFMH-UHFFFAOYSA-N 330.386 6.703 5 30 EKBC C/C(=C/c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12)[N+](=O)[O-] 72445 ZIFSWIFBJUUZNZ-OWBHPGMISA-N 328.371 5.626 5 30 EKBC CC1(C)C[C@H]2C[C@@](C)(CN2c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1 100253809 OBWACJRNGBGFJC-BLLLJJGKSA-N 342.361 5.019 5 30 EKBC CCn1c2ccccc2[nH]c2cc3c(cc21)[nH]c1ccccc1n3CC 238790286 RXNLFLZWOPRCHG-UHFFFAOYSA-N 342.446 5.723 5 30 EKBC c1ccc(-c2cn(Cc3c4ccccc4cc4ccccc34)nn2)cc1 44137515 FGMISXSMUISSGY-UHFFFAOYSA-N 335.410 5.300 5 30 EKBC CC[N+](C)(CC)C(=O)N(Cc1ccccc1)c1c(C)cccc1Cl 223676482 UHPIMHZMRJVRBL-UHFFFAOYSA-N 345.894 5.261 5 30 EKBC O[C@H]1C=Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@H]1O 6117932 WRVXSEQFNZZEJV-GBXCKJPGSA-N 336.390 5.158 5 30 EKBC O=C(C1CCCCC1)n1c2ccc(F)cc2c2nc3ccccc3nc21 84029 RILKIYOCHKKUKP-UHFFFAOYSA-N 347.393 5.097 5 30 EKBC C[C@@H](Cc1ccccc1)NCCc1c2ccccc2nc2ccccc12 5550642 SZSWKYIWACGNDZ-SFHVURJKSA-N 340.470 5.151 5 30 EKBC in-man Cc1ccc2nc3ccccc3c(SCC(=O)c3ccccc3)c2c1 33900039 HHWGQVOMQSRJLE-UHFFFAOYSA-N 343.451 5.671 5 30 EKBC Cc1ccccc1NC(=O)c1cc2cc3ccccc3cc2cc1O 244905 XCDIDHPTOCAKAB-UHFFFAOYSA-N 327.383 5.259 5 30 EKBC O=[N+]([O-])c1cc(Cl)ccc1SCc1c(F)cccc1Cl 139969 KAHYYWMLZHZLQU-UHFFFAOYSA-N 332.183 5.333 5 30 EKBC O=[N+]([O-])c1ccc2oc([C@H](O)c3ccc(-c4ccccc4)cc3)cc2c1 83753 ZNMOFDBPZNWCGV-OAQYLSRUSA-N 345.354 5.090 5 30 EKBC O[C@H]1c2cc3ccc4cccc5c6ccccc6c(c2C=C[C@H]1O)c3c45 6117928 WRVXSEQFNZZEJV-YKSBVNFPSA-N 336.390 5.158 5 30 EKBC CN(C)c1cc(Cl)c([N+](=O)[O-])cc1Sc1ccc(Cl)cc1 33636953 LWXFXDYOFMAQPL-UHFFFAOYSA-N 343.235 5.119 5 30 EKBC CCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1CC 90489 NETBZLHWCWANAU-UHFFFAOYSA-N 339.313 5.531 5 30 EKBC CC[N+](C)(CC)C(=O)Nc1ccccc1Sc1ccc(Cl)cc1 604934920 YVQOBSLCDFIPRQ-UHFFFAOYSA-O 349.907 5.510 5 30 EKBC C[n+]1c2ccccc2c(-c2ccccc2-c2ccccc2)c2ccccc21 44069424 QKRJQBVVFDYZNQ-UHFFFAOYSA-N 346.453 6.152 5 30 EKBC Cc1ccccc1Oc1ccc([N+](=O)[O-])c(Oc2ccccc2C)c1 33611333 AGUUXLHIEOFRGU-UHFFFAOYSA-N 335.359 5.796 5 30 EKBC C[C@H](Cc1ccccc1)NCCc1c2ccccc2nc2ccccc12 4172322 SZSWKYIWACGNDZ-GOSISDBHSA-N 340.470 5.151 5 30 EKBC in-man O=[N+]([O-])c1ccc(CSc2c(Cl)cncc2Cl)c(Cl)c1 77154 DMVZCFQJWWDGFK-UHFFFAOYSA-N 349.626 5.242 5 30 EKBC Brc1cccc2c1[nH]c1c2ccc2c3ccccc3[nH]c21 575629607 YFNSECPNQCEBRA-UHFFFAOYSA-N 335.204 5.718 5 30 EKBC O=Cc1ccc2ccc3cc4ccc5ccc(C=O)cc5c4nc3c2c1 44138083 XMHLBJHUEGBDOL-UHFFFAOYSA-N 335.362 5.319 5 30 EKBC O[C@@H]1C=Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@H]1O 6117930 WRVXSEQFNZZEJV-HYBUGGRVSA-N 336.390 5.158 5 30 EKBC CCCC[N+](CCCC)(CCCC)Cc1ccc2ccccc2c1 90557228 NMAYJXVBHJXCRZ-UHFFFAOYSA-N 326.548 6.557 5 30 EKBC O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4c5ccccc5c1c2c34 6117817 VYHYUQJBLGBWIS-UHFFFAOYSA-N 342.310 5.554 5 30 EKBC CCc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1 33754281 LJJUWMIOBZJDPG-QURGRASLSA-N 329.399 5.442 5 30 EKBC CC(=O)O[C@H]1Cc2c3ccc4ccccc4c3cc3ccc(C)c1c23 6071517 DTDNHCYJVIUBGT-NRFANRHFSA-N 326.395 5.615 5 30 EKBC O=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)c(C(F)(F)F)c1 90396 JHIORSLIHYDNFX-UHFFFAOYSA-N 347.745 5.559 5 30 EKBC O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2cc3ccccc3cc12 97351 MRXCACHRAHBIRE-UHFFFAOYSA-N 338.366 5.235 5 30 EKBC O=[N+]([O-])c1ccc2c3c(c4c([N+](=O)[O-])ccc5ccc1c2c54)CCCC3 6094290 QRIUZXYUEZGXBP-UHFFFAOYSA-N 346.342 5.279 5 30 EKBC O=C(c1ccc(-c2ccccc2)cc1)c1cc2cc([N+](=O)[O-])ccc2o1 83703 ZRIPCPMWOPDKCW-UHFFFAOYSA-N 343.338 5.239 5 30 EKBC Brc1ccc2cc3ccc(Br)cc3cc2c1 91363932 DWRLOOFPLSQJEC-UHFFFAOYSA-N 336.026 5.518 5 30 EKBC CCCCCC(=O)n1c2ccc(F)cc2c2nc3ccccc3nc21 4336319 YZUPXXATSVQKFF-UHFFFAOYSA-N 335.382 5.097 5 30 EKBC c1ccc(-c2cn(Cc3cccc4cc5ccccc5cc34)nn2)cc1 44137521 KVODSCUXQWSSKP-UHFFFAOYSA-N 335.410 5.300 5 30 EKBC O=[N+]([O-])c1cccnc1SCc1csc2ccc(Cl)cc12 172505 GQFNHUGYBHJHTP-UHFFFAOYSA-N 336.825 5.150 5 30 EKBC O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1Oc1ccc(Cl)cc1 93075 CGHJPRPWHKNGBK-UHFFFAOYSA-N 349.173 5.485 5 30 EKBC Cc1c2ccncc2c(C)c2c1[nH]c1ccc(Br)cc12 13284221 OSDDZVXUCKZOQA-UHFFFAOYSA-N 325.209 5.249 5 30 EKBC in-vivo CCc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C 90486 OHRDUIFXBOYYFQ-UHFFFAOYSA-N 325.286 5.277 5 30 EKBC Cc1cc(SCc2ccc([N+](=O)[O-])cc2Cl)c(C)cc1Cl 4394411 SBQKFTPYBVQJKW-UHFFFAOYSA-N 342.247 5.811 5 30 EKBC c1ccc2c(c1)ccc1ccc3ccc4ccc5ncccc5c4c3c12 96328448 RZLAKYRNJGYUCV-UHFFFAOYSA-N 329.402 6.848 5 30 EKBC CC(C)[N+](C)(CCOC(c1ccccc1)c1ccccc1)C(C)C 1852195 UACINOJEQZVSCX-UHFFFAOYSA-N 326.504 5.056 5 30 EKBC Cc1cc(C)c(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1 72552 LEBSRVQSHPNRAK-UHFFFAOYSA-N 339.420 5.387 5 30 EKBC CC(C)CCCCCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 5758503 JGJYBIMETXRNKX-UHFFFAOYSA-N 327.424 6.146 5 30 EKBC O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2C2CCCCC2)nc1 92502 JBYBFSXLCTVKTK-UHFFFAOYSA-N 332.787 5.483 5 30 EKBC O=[N+]([O-])c1cccc(Cl)c1SCc1c(F)cccc1Cl 139967 MHEXOVWVPUGLSE-UHFFFAOYSA-N 332.183 5.333 5 30 EKBC