smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1ncc(C(=O)N=[S@@](C)(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-] 100218601 OHDZIYRKVQMKDB-QFIPXVFZSA-N 342.764 2.279 5 30 EEBC CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)oc12 1983 WEQNUNAIQXHGHB-UHFFFAOYSA-N 344.275 2.248 5 30 EEBC in-man CCOC(=O)C(C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1Cl 95347777 FACUTGGVJXDNFC-UHFFFAOYSA-N 343.719 2.173 5 30 EEBC in-vitro O=C(NC[C@@H](O)COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1 154214 LGECTZDEGZPTIY-CQSZACIVSA-N 331.328 2.156 5 30 EEBC COC(=O)c1cccc(NC(=O)NC(=O)c2csc([N+](=O)[O-])c2)c1 3138723 JFKQZDARANJZRD-UHFFFAOYSA-N 349.324 2.405 5 30 EEBC C[N+](C)(C)CCOC(=O)[C@](O)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2 212644046 TVEJJYBKWFNIQS-HNAWSFBYSA-N 330.448 2.336 5 30 EEBC COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@@+]3(C)[O-])[C@@H]1O5 257513761 PMXUJDPQAVEYII-NWTFUFRBSA-N 327.380 2.437 5 30 EEBC COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NCC(=O)O)cc1 132042 WVXSLPGTIHANNR-UHFFFAOYSA-N 346.295 2.210 5 30 EEBC O=[N+]([O-])c1ccc(N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)nc1 26701157 QEOJDTJOQUUSER-UHFFFAOYSA-N 344.331 2.010 5 30 EEBC Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1[N+](=O)[O-] 33607539 RLVVHEISMLHVND-UHFFFAOYSA-N 336.325 2.402 5 30 EEBC COc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC 2158413 BCNNZUQNSMDMIR-UHFFFAOYSA-N 339.325 2.380 5 30 EEBC O=[N+]([O-])c1ccc(S(=O)(=O)c2cc(Cl)ccc2Cl)[n+]([O-])c1 4300499 BMUFUCIXUKABBT-UHFFFAOYSA-N 349.151 2.368 5 30 EEBC COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@@+]3(C)[O-])[C@H]1O5 257513760 PMXUJDPQAVEYII-HOLAOCEGSA-N 327.380 2.437 5 30 EEBC CC(SCC(=O)O)(SCC(=O)O)c1cccc([N+](=O)[O-])c1 2160628 IWFUMHPLNLFXQN-UHFFFAOYSA-N 331.371 2.403 5 30 EEBC COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@+]3(C)[O-])[C@@H]1O5 257513762 PMXUJDPQAVEYII-YFMMTPMMSA-N 327.380 2.437 5 30 EEBC O=C(Nc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 19834438 NOGXKGITRHYXFG-UHFFFAOYSA-N 327.344 2.344 5 30 EEBC O=[N+]([O-])[C@H](C=NOCc1ccccc1)S(=O)(=O)c1ccccc1 256080890 HOFTUJQQLFXKHG-HNNXBMFYSA-N 334.353 2.266 5 30 EEBC COc1ccc(CNC[C@@H](O)COc2ccc(C)cc2[N+](=O)[O-])cc1 119359 GNPWKXORUUWJHX-OAHLLOKOSA-N 346.383 2.441 5 30 EEBC C[N+](C)(C)CCOC(=O)[C@@](O)(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2 2005136 TVEJJYBKWFNIQS-NDUPCHFUSA-N 330.448 2.336 5 30 EEBC CC[N@@+]1(C)CCC[C@H]1CNC(=O)c1cc(Cl)c(O)cc1OC 255985697 LNDSTBOZYIAZQH-WLRWDXFRSA-O 327.832 2.413 5 30 EEBC CNC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)NC 86200 SEZYNMSAQSRUBQ-UHFFFAOYSA-N 345.380 2.465 5 30 EEBC COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@+]3(C)[O-])[C@H]1O5 255259528 PMXUJDPQAVEYII-UOWJPWOOSA-N 327.380 2.437 5 30 EEBC O=C(NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)Nc1cccs1 154933 HPQNKDHFFDHZDP-NSHDSACASA-N 337.357 2.218 5 30 EEBC COc1ccc(OC)c(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1 2158432 RJMAKOKOHIDLJL-UHFFFAOYSA-N 339.325 2.380 5 30 EEBC O=C(C1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1 4307341 OUCPPRBAYBUPGC-UHFFFAOYSA-N 340.383 2.444 5 30 EEBC O=C(c1cccc([N+](=O)[O-])c1)[C@@H](O)Nc1ccc2cccnc2c1O 31573838 GJOHBVXGLOXPBC-QGZVFWFLSA-N 339.307 2.462 5 30 EEBC COc1ccc(CNC[C@H](O)COc2ccc(C)cc2[N+](=O)[O-])cc1 119362 GNPWKXORUUWJHX-HNNXBMFYSA-N 346.383 2.441 5 30 EEBC O=C(c1ccccc1)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1 19994059 YNRIZGDSKXFZIB-UHFFFAOYSA-N 326.356 2.342 5 30 EEBC COc1ccc(S(=O)(=O)Nc2ccccc2[N+](=O)[O-])cc1OC 4347459 ATWABMCVXNXKFN-UHFFFAOYSA-N 338.341 2.413 5 30 EEBC CCOC(=O)[C@@H](C#N)c1c([N+](=O)[O-])c(=O)n2c3c(cccc13)CCC2 162009 QJECPCGAYZYXSA-LBPRGKRZSA-N 341.323 2.026 5 30 EEBC O=c1sn(-c2ccc([N+](=O)[O-])cc2Cl)c(=O)n1CC1CC1 143721 BRIKXVOCOZGBNB-UHFFFAOYSA-N 327.749 2.032 5 30 EEBC O=C(c1c(F)cccc1F)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 20413284 XPTZKOJCTBDSDA-UHFFFAOYSA-N 348.309 2.230 5 30 EEBC Cc1ccc(OC(=O)c2nn(-c3ccccc3)nc2C)c([N+](=O)[O-])n1 92892 FDADHSXZDMNLFI-UHFFFAOYSA-N 339.311 2.407 5 30 EEBC CCOC(=O)C(C(=O)OCC)C(=O)c1cc([N+](=O)[O-])ccc1Cl 33636944 DGWXMMOJNMGHRO-UHFFFAOYSA-N 343.719 2.173 5 30 EEBC O=C(NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)Nc1ccccc1 154210 LGECTZDEGZPTIY-AWEZNQCLSA-N 331.328 2.156 5 30 EEBC CCn1nc(C)c([N+](=O)[O-])c1-c1nnnn1-c1ccc(Cl)cc1 121735 DKYBCSCRECXFED-UHFFFAOYSA-N 333.739 2.416 5 30 EEBC C[N+](C)(C)CCOC(=O)[C@](O)(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2 212644376 TVEJJYBKWFNIQS-JMVFIXPQSA-N 330.448 2.336 5 30 EEBC CC[N@+]1(C)CCC[C@@H]1CNC(=O)c1cc(Cl)c(O)cc1OC 255985696 LNDSTBOZYIAZQH-NSPYISDASA-O 327.832 2.413 5 30 EEBC O=C1C[C@@H](Sc2ccccn2)C(=O)N1c1ccc([N+](=O)[O-])cc1 100396433 FQKSCEXZBDFKEC-GFCCVEGCSA-N 329.337 2.414 5 30 EEBC O=C1C[C@H](Sc2ccccn2)C(=O)N1c1ccc([N+](=O)[O-])cc1 4361470 FQKSCEXZBDFKEC-LBPRGKRZSA-N 329.337 2.414 5 30 EEBC O=C(NC[C@@H](O)COc1ccc([N+](=O)[O-])cc1)Nc1cccs1 154935 HPQNKDHFFDHZDP-LLVKDONJSA-N 337.357 2.218 5 30 EEBC CC[N+](CC)(CCO)Cc1ccc(C[N+](CC)(CC)CCO)cc1 5688390 SUOQUTIAQQLGOV-UHFFFAOYSA-N 338.536 2.384 5 30 EEBC Cc1nc([N+](=O)[O-])c(SCC(N)=O)n1Cc1ccc(Cl)cc1 2033251 QQAZAXQSBKQIAI-UHFFFAOYSA-N 340.792 2.379 5 30 EEBC Cn1ncc(C(=O)N=[S@](C)(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-] 13466089 OHDZIYRKVQMKDB-JOCHJYFZSA-N 342.764 2.279 5 30 EEBC NC(=O)CC(=O)N(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] 98089677 JNQXBCQQPYGZQL-UHFFFAOYSA-N 344.283 2.043 5 30 EEBC O=[N+]([O-])[C@@H](C=NOCc1ccccc1)S(=O)(=O)c1ccccc1 256080891 HOFTUJQQLFXKHG-OAHLLOKOSA-N 334.353 2.266 5 30 EEBC O=C1c2ccccc2C(=O)N1Oc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 4401029 WDQJYCDZOIIBEX-UHFFFAOYSA-N 329.224 2.093 5 30 EEBC O=[N+]([O-])c1ccc(OS(=O)(=O)c2cccc3nsnc23)cc1 2142389 GVFJMRQGTNODJD-UHFFFAOYSA-N 337.338 2.367 5 30 EEBC O=C(COc1ccc([N+](=O)[O-])cc1Br)N1CCCC1 77939357 ADSOEDNWRYICTG-UHFFFAOYSA-N 329.150 2.359 5 30 EEBC C[N+](C)(C)CCOC(=O)[C@@](O)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2 212644182 TVEJJYBKWFNIQS-YNVMFWSZSA-N 330.448 2.336 5 30 EEBC Cc1onc(-c2ccc([N+](=O)[O-])o2)c1C(=O)OC1CCN(C)CC1 2016076 VTMTVCHHVCVAQT-UHFFFAOYSA-N 335.316 2.402 5 30 EEBC CCOC(=O)[C@H](C#N)c1c([N+](=O)[O-])c(=O)n2c3c(cccc13)CCC2 162010 QJECPCGAYZYXSA-GFCCVEGCSA-N 341.323 2.026 5 30 EEBC CN(C)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O 3137966 XQHDPXONWLOLAT-UHFFFAOYSA-N 341.279 2.416 5 30 EEBC CC[N@@+]1(C)CCC[C@@H]1CNC(=O)c1cc(Cl)c(O)cc1OC 255985698 LNDSTBOZYIAZQH-WYRIXSBYSA-O 327.832 2.413 5 30 EEBC CC[N@+]1(C)CCC[C@H]1CNC(=O)c1cc(Cl)c(O)cc1OC 255985695 LNDSTBOZYIAZQH-JEOXALJRSA-O 327.832 2.413 5 30 EEBC O=C(c1cccc([N+](=O)[O-])c1)[C@H](O)Nc1ccc2cccnc2c1O 31573841 GJOHBVXGLOXPBC-KRWDZBQOSA-N 339.307 2.462 5 30 EEBC C=CS(=O)(=O)c1ccc(I)cc1[N+](=O)[O-] 85102101 YRYGYEDYSZKGLS-UHFFFAOYSA-N 339.110 2.117 5 30 EEBC