smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1ncc(C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)c1-n1cccc1 4324158 QEIUESKMXVNNTK-UHFFFAOYSA-N 365.437 2.986 30 30 FFEC C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1ccc2c(c1)OCO2 4333703 OZSVBYMJELPSHY-LSFURLLWSA-N 358.361 2.990 30 30 FFEC N#Cc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1 4336832 QUZYPOVBRHGWIS-UHFFFAOYSA-N 355.463 2.501 30 30 FFEC CC(=O)ON1c2ccccc2C=C[C@@]1(I)OC(C)=O 142059779 BWDCKUXDLQGFHR-ZDUSSCGKSA-N 373.146 2.650 30 30 FFEC CCCCCCCCCCCC[N+](CCO)(CCO)CP(=O)(O)O 141992214 WMVUAACPGPREIR-UHFFFAOYSA-O 368.475 2.844 30 30 FFEC CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC(C(=O)O)CC1 225126937 OWKXYOAEYHHLCN-UHFFFAOYSA-N 371.434 2.599 30 30 FFEC NC1=NC(C(F)(F)F)(C(F)(F)F)NC1(C(F)(F)F)C(F)(F)F 19329433 KYWMWUUMCDZISK-UHFFFAOYSA-N 357.098 2.631 30 30 FFEC in-man C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H]3C=C(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)C(=O)O3 85853860 FTPHYXGWMIZVMP-IKTPAPOHSA-N 358.390 2.554 30 30 FFEC CCCCCCC[C@H]1N(CCOCCC(=O)O)C=CN1CCC(=O)O 111887274 YWFFVMBWGDDVCZ-MRXNPFEDSA-N 356.463 2.728 30 30 FFEC C[C@@]12C[C@H](F)[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@]1(O)CC[C@H]2C(=O)CO 2265351779 RTNURWYCNNFZOY-QKXXUVGISA-N 362.441 2.535 30 30 FFEC COc1cc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@H]32)ccc1O 252428014 NTMXTSMAUQTNMD-XIGICYJGSA-N 357.479 2.800 30 30 FFEC CC(C)(C)NN=C(c1ccc2c(c1)NC(=O)CO2)c1ccccc1C(=O)O 254716396 QRNXDYHNLZVLIN-UHFFFAOYSA-N 367.405 2.856 30 30 FFEC CCOC(=O)N1CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 12339614 TUCNSANSLKJATO-UHFFFAOYSA-N 351.319 2.523 30 30 FFEC CCCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C 95828827 SXZNHFFRABVGJZ-UHFFFAOYSA-N 352.504 2.813 30 30 FFEC COC(=O)c1ccc(CO/N=C(\N)c2cc(Cl)c(N)c(Cl)c2)o1 4390204 PPORYOHGRNWZKM-UHFFFAOYSA-N 358.181 2.792 30 30 FFEC C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC 6483622 OABRYNHZQBZDMG-INIZCTEOSA-N 364.461 2.986 30 30 FFEC in-vitro COC1=CC(=O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1 2040519 FFKRWPQQTGWKIH-CQLKUDPESA-N 352.770 2.810 30 30 FFEC O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)NC[C@@H]3CCCO3)o2)cc1 1041820 SPBSDEOERZFONQ-YRIIZNAFSA-N 374.422 2.832 30 30 FFEC O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)NC[C@H]3CCCO3)o2)cc1 1041818 SPBSDEOERZFONQ-HIPSJFSSSA-N 374.422 2.832 30 30 FFEC CCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 206076157 AMEQGFIKQMMTEO-UHFFFAOYSA-N 367.251 2.728 30 30 FFEC COc1cc(/C=N/NC(=S)NCCc2ccccc2)cc(OC)c1OC 1040434 BDPUNHHPOHJBAE-FYJGNVAPSA-N 373.478 2.753 30 30 FFEC N/C(COc1ccc(-c2nnco2)cc1)=N\OC(=O)c1ccc(Cl)cc1 4390319 CSJSNLMRDSRLIV-UHFFFAOYSA-N 372.768 2.898 30 30 FFEC CC(=NNC(=S)NNC(=S)Nc1ccccc1F)c1ccco1 254378801 ZJIGKSVIXOGVLE-UHFFFAOYSA-N 351.432 2.508 30 30 FFEC C#CC[C@]1(NC2CCCCC2)CC[C@H](N)C[C@@]1(N)c1ccc(C(=O)O)cc1 2265369543 AWYAUJSJEVHBFC-YUXAGFNASA-N 369.509 2.734 30 30 FFEC C#CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 33866222 ZPNJMQMOMYGVRP-UHFFFAOYSA-N 353.875 2.530 30 30 FFEC CC(=O)c1ccc(N2CCN(CC(=O)Nc3cccc(C#N)c3)CC2)cc1 58754704 FDXIIYHJKIHBEX-UHFFFAOYSA-N 362.433 2.522 30 30 FFEC CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@@]21C 140731957 JGIRPEXTUMTWKF-QAHQDLQKSA-N 356.462 2.992 30 30 FFEC CN(C)C=CC(=O)C(Cc1c(F)cccc1Cl)C(=O)C=CN(C)C 2265279130 KVZJOAJNYCILEU-UHFFFAOYSA-N 352.837 2.927 30 30 FFEC CC(C)(C)OC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)cnc2C1 381953989 DNUZWHWNAKLQQP-UHFFFAOYSA-N 360.263 2.674 30 30 FFEC C=CCN(C(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)NCC(=O)O 4300687 DBEQDRPINAPLHA-UHFFFAOYSA-N 372.808 2.987 30 30 FFEC COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H](S)/C(=C/C(=O)O)C1 100285085 CWUDNVCEAAXNQA-PNTFSDHLSA-N 355.843 2.569 30 30 FFEC in-vitro CN(CCc1ccccn1)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 196316103 SETDRDRCLKBLLI-UHFFFAOYSA-N 366.270 2.696 30 30 FFEC N/C(CN1CCCCC1)=N\S(=O)(=O)c1cc(Cl)cc(Cl)c1 13110632 DOTGTBGCCCIUPI-UHFFFAOYSA-N 350.271 2.525 30 30 FFEC CN1CCN(C)C(=Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)C1 263590249 DCAMTBFFNOHDAW-UHFFFAOYSA-N 367.409 2.754 30 30 FFEC N#C[C@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C3 100210289 GEOGUAOUAZLSTO-VCLTXYEDSA-N 362.407 2.874 30 30 FFEC N/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)[C@H]1CSCCS1 4324061 NSIQXDCZUHYZSV-SNVBAGLBSA-N 350.387 2.983 30 30 FFEC CCCCCCC[C@@H]1N(CCOCCC(=O)O)C=CN1CCC(=O)O 111887276 YWFFVMBWGDDVCZ-INIZCTEOSA-N 356.463 2.728 30 30 FFEC CON=Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)c([N+](=O)[O-])c1 263626387 BEYIUOQJPACBOC-UHFFFAOYSA-N 374.422 2.599 30 30 FFEC Cc1cc(NCCO)nc(NCCCOCCOc2ccccc2)c1C#N 31334600 JZFSKHDCPOQSBP-UHFFFAOYSA-N 370.453 2.564 30 30 FFEC C=CCNC(=S)NN=C(c1cccs1)C1C(=O)c2ccccc2C1=O 1082838133 MUCSXTDNDRSZQX-UHFFFAOYSA-N 369.471 2.798 30 30 FFEC C[C@@H](Oc1ccc(O[C@H](C)C(=O)C=CN(C)C)cc1)C(=O)C=CN(C)C 2265276901 OFEMPMXDFKBGNQ-HZPDHXFCSA-N 360.454 2.510 30 30 FFEC C[C@H](Oc1ccc(O[C@H](C)C(=O)C=CN(C)C)cc1)C(=O)C=CN(C)C 2265276902 OFEMPMXDFKBGNQ-IYBDPMFKSA-N 360.454 2.510 30 30 FFEC C#CCC[N@@+]1(C)CC[C@@]23C4=CC=C(OC)[C@@H]2Oc2c(O)ccc(c23)C[C@H]41 2265352218 WPTLLISMMGPESA-FGSBKAERSA-O 350.438 2.660 30 30 FFEC C#CCOC(=O)NC(=O)c1c(-c2ccc(Cl)cc2)nn(C)c1SC 2149209 CYOXFEAXCPWJEN-UHFFFAOYSA-N 363.826 2.962 30 30 FFEC COc1cc(Br)cc(/C=N/NC(=S)NC(C)(C)C)c1O 1037897 HGUWWLNMHNQZEW-VIZOYTHASA-N 360.277 2.760 30 30 FFEC COC(=O)c1c(C)[nH]c(C)c1/C=N/N=C/c1c(C)[nH]c(C)c1C(=O)OC 3078867 IEZQLUGYLHBKHW-OKXCLTPOSA-N 358.398 2.603 30 30 FFEC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)/N=C(\N)N1CCCC1 15923444 BUCKZXUJLAZLPC-UHFFFAOYSA-N 350.781 2.993 30 30 FFEC N/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)[C@@H]1COc2ccccc2O1 4697130 WPFQXLCVBZHMES-AWEZNQCLSA-N 366.295 2.974 30 30 FFEC N#Cc1ccc(N2CCCN(C(=O)Nc3ccc(F)cc3F)CC2)nc1 19924736 NBKUNOQRSGLWSV-UHFFFAOYSA-N 357.364 2.976 30 30 FFEC COC(=O)c1cc(C#N)c(SCC(F)(F)F)nc1C(OC)OC 15042768 RJCBCUXDGVWEMA-UHFFFAOYSA-N 350.318 2.686 30 30 FFEC C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)/C(C)=C/C)C[C@@]2(C)OC1=CC2=O 72320521 BITFKDUCQOBZDL-KZSDYASMSA-N 358.390 2.554 30 30 FFEC N#CCCN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Br)cc1 4323810 FNQHMQWUJSFUEE-ZDUSSCGKSA-N 373.272 2.532 30 30 FFEC C=C1C(=O)O[C@@H]2[C@H]3C(C)=C(O)C(=O)C3=C(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 85609090 SUMNDQZFWDLNGR-XNAQAOKGSA-N 358.390 2.713 30 30 FFEC COc1ccc(S(=O)(=O)N(CCC#N)Cc2ccccc2)cc1OC 4363816 UKHJLSQRZRJQOV-UHFFFAOYSA-N 360.435 2.808 30 30 FFEC COc1cc(/C=N/NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc(OC)c1OC 105389661 VJORXLFZMPRGJB-REIYERTRSA-N 363.483 2.699 30 30 FFEC C=CC[C@H](C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 96346990 SXDKIZPHXVFDPJ-GJZGRUSLSA-N 363.410 2.900 30 30 FFEC COc1cc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@H]23)ccc1O 252428012 NTMXTSMAUQTNMD-DVBJGNFDSA-N 357.479 2.800 30 30 FFEC N/C(=N\OC(=O)/C=C/C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4322688 FWFJDDUORZOJLF-OWOJBTEDSA-N 370.205 2.529 30 30 FFEC COc1cccc(N2CC(=O)N(/N=C/c3ccc(Cl)cc3)CC2=O)c1 1036181 DOZYJYVBAKCXBV-KEBDBYFISA-N 357.797 2.558 30 30 FFEC C#CC[C@]1(NC2CCCCC2)CC[C@@H](N)C[C@@]1(N)c1ccc(C(=O)O)cc1 2265369540 AWYAUJSJEVHBFC-BVYCBKJFSA-N 369.509 2.734 30 30 FFEC C(=N/Nc1cc(-c2ccccc2)nc2ncnn12)\c1ccc2c(c1)OCO2 4334690 CYSFEHQLHJRUCV-UFFVCSGVSA-N 358.361 2.966 30 30 FFEC COc1cc(C(=O)N(CCC#N)Cc2cccnc2)cc(OC)c1OC 3046274 PGNRZRBXGBXZCG-UHFFFAOYSA-N 355.394 2.663 30 30 FFEC COc1cccc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@H]32)c1O 252428137 QYKCAWDUGQXKDS-XIGICYJGSA-N 357.479 2.800 30 30 FFEC O=C1OC(=CNN=C(C[N+](=O)[O-])Nc2ccc(F)cc2)c2ccccc21 2265269900 FJTTWKMFIBNIKW-UHFFFAOYSA-N 356.313 2.586 30 30 FFEC O=S(=O)(O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 111391854 VFOJXEHRTNGBDB-UHFFFAOYSA-N 362.116 2.730 30 30 FFEC N/C(=N\OC(=O)/C=C/c1csc([N+](=O)[O-])c1)c1c(F)cccc1F 4324002 MVYQTUGZGMYKOZ-SNAWJCMRSA-N 353.306 2.811 30 30 FFEC CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccccc1 4335520 WVTGWOZGFZPJOT-UHFFFAOYSA-N 367.405 2.545 30 30 FFEC CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 111413155 BKKNDZBSSSAGIB-UHFFFAOYSA-N 363.148 2.597 30 30 FFEC N#CCCN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Br)cc1 4323811 FNQHMQWUJSFUEE-CYBMUJFWSA-N 373.272 2.532 30 30 FFEC N/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)[C@H]1COc2ccccc2O1 4361934 WPFQXLCVBZHMES-CQSZACIVSA-N 366.295 2.974 30 30 FFEC Cc1cc(C)n2ncc(/C(N)=N/OC(=O)Nc3ccc(Cl)cc3)c2n1 13658411 OPQOEFONSSKCCG-UHFFFAOYSA-N 358.789 2.869 30 30 FFEC N/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CSCCS1 4324060 NSIQXDCZUHYZSV-JTQLQIEISA-N 350.387 2.983 30 30 FFEC COc1cccc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@@H]23)c1O 252428134 QYKCAWDUGQXKDS-CWSXNIARSA-N 357.479 2.800 30 30 FFEC COC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1C=Cc1ccco1 2265279490 WIDCPRQMAFGZIL-UHFFFAOYSA-N 365.320 2.793 30 30 FFEC C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2[C@@H](F)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@]12O 2265351780 RTNURWYCNNFZOY-ZEADKSBFSA-N 362.441 2.535 30 30 FFEC C#Cc1cccc(NC(=S)NNC(=S)Nc2cccc(C#C)c2)c1 1040885 CIBPPELIOLLKKE-UHFFFAOYSA-N 350.472 2.837 30 30 FFEC N#CCCN(Cc1cccs1)S(=O)(=O)c1cccc2nsnc12 4363940 QEGWIIKVCDBQOW-UHFFFAOYSA-N 364.477 2.857 30 30 FFEC CC(C)(C)OC(=O)N1CCC(O)(C#CCOc2ccccc2C=O)CC1 536553481 PVIJZWHQJYIWAT-UHFFFAOYSA-N 359.422 2.643 30 30 FFEC Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c2[nH]cc(C#N)c12 2265364225 GUHFZSJHASYXGG-UHFFFAOYSA-N 355.375 2.847 30 30 FFEC COc1cc(C(=O)N(CCC#N)Cc2ccncc2)cc(OC)c1OC 3179742 HUCNZSPAWVKACH-UHFFFAOYSA-N 355.394 2.663 30 30 FFEC CCCCCCCCCCCCOC[C@H](O)C[N+](C)(CCO)CCO 111397056 FWMJRRJGTPWUBQ-HXUWFJFHSA-N 362.575 2.716 30 30 FFEC C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCC=C 77302789 FMKYMGOFTWEBLP-JWLCQNFESA-N 362.422 2.614 30 30 FFEC in-vitro C[C@@]12C[C@H](F)[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@]1(O)CC[C@@H]2C(=O)CO 2265351777 RTNURWYCNNFZOY-JWWCOSLTSA-N 362.441 2.535 30 30 FFEC O=C1CN(c2cc(Cl)cc(Cl)c2)C(=O)CN1/N=C/c1cccnc1 1046328 BANGKJLPWMUBFY-DNTJNYDQSA-N 363.204 2.598 30 30 FFEC COC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1 2040516 FFKRWPQQTGWKIH-QPFGOUBPSA-N 352.770 2.810 30 30 FFEC Cc1cc(=O)n(-c2ncc(C(F)(F)F)cc2Cl)c(N=CN(C)C)n1 725325516 RCDQAAMRXFRZGK-UHFFFAOYSA-N 359.739 2.830 30 30 FFEC CCOC(=O)c1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]c1C 2265364166 MHMQEFIRLPMJTQ-UHFFFAOYSA-N 356.231 2.861 30 30 FFEC COC1=CC(=O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1 2040518 FFKRWPQQTGWKIH-WNWIJWBNSA-N 352.770 2.810 30 30 FFEC N#C[C@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C3 100210284 GEOGUAOUAZLSTO-PCHXJBMOSA-N 362.407 2.874 30 30 FFEC COc1cccc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@@H]32)c1O 252428136 QYKCAWDUGQXKDS-GONQUSBPSA-N 357.479 2.800 30 30 FFEC Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c2[nH]cc(C#N)c12 2265364231 PCCKBPNEADBLOG-UHFFFAOYSA-N 355.375 2.847 30 30 FFEC COc1ccc(C(=O)O/N=C(\N)c2ccc(-c3csnn3)cc2)cc1 8566868 QHVRMZGBQQBZAX-UHFFFAOYSA-N 354.391 2.691 30 30 FFEC C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCN(C(=O)OCC)C3 1036199 OLWXJUUODARLSZ-UHFFFAOYSA-N 351.453 2.821 30 30 FFEC C#CCC[N@@+]1(C)CC[C@@]23C4=CC=C(OC)[C@H]2Oc2c(O)ccc(c23)C[C@H]41 2265352220 WPTLLISMMGPESA-PMQPGWGVSA-O 350.438 2.660 30 30 FFEC N#C[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C3 229925576 GEOGUAOUAZLSTO-ZRBHEUCUSA-N 362.407 2.874 30 30 FFEC N/C(CC(=O)Nc1ccc(F)c(Cl)c1)=N\OC(=O)c1cccs1 4300242 YCJPXMOBCLLPCJ-UHFFFAOYSA-N 355.778 2.998 30 30 FFEC CC(C)(C)c1ccc(C(=O)O/N=C(\N)CS(=O)(=O)C(C)(C)C)cc1 4344864 ICWLEGNPHRIEGC-UHFFFAOYSA-N 354.472 2.626 30 30 FFEC CCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O 59559682 KHCJXZZSXZAYPX-ONCXSQPRSA-N 374.518 2.712 30 30 FFEC Clc1ccccc1Cn1nnc2c(N/N=C/c3cccnc3)ncnc21 4335073 OVEAEHBWNICLGE-LSFURLLWSA-N 364.800 2.764 30 30 FFEC COC(=O)[C@H](c1ccccc1Cl)N1CC[C@H](S)/C(=C/C(=O)O)C1 60199556 CWUDNVCEAAXNQA-AWGPODSSSA-N 355.843 2.569 30 30 FFEC in-vitro O=C1NC(=NCCCN2CCOCC2)SC1=CC=Cc1ccccc1 2265269910 GYVSVRIHJQJNLB-UHFFFAOYSA-N 357.479 2.525 30 30 FFEC COc1cccc(/C=N/n2nnc3c(sc4nc(C)cc(C)c43)c2=O)c1 1035612 HBAFVEJISQVHMT-DJKKODMXSA-N 365.418 2.909 30 30 FFEC CS(=O)(=O)OCC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2 953092464 DEZGIFKYNPWXJT-UHFFFAOYSA-N 367.467 2.982 30 30 FFEC C#CCC[N@+]1(C)CC[C@@]23C4=CC=C(OC)[C@@H]2Oc2c(O)ccc(c23)C[C@H]41 2265352217 WPTLLISMMGPESA-FBAPQVDSSA-O 350.438 2.660 30 30 FFEC Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccccc1C(F)(F)F 254629226 GUYGERJMIZAHJW-UHFFFAOYSA-N 350.222 2.745 30 30 FFEC COc1cccc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@H]23)c1O 252428135 QYKCAWDUGQXKDS-DVBJGNFDSA-N 357.479 2.800 30 30 FFEC C/C(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)=N\Nc1ccccc1 504312425 BKUCITNIBJBEFS-HMMYKYKNSA-N 360.458 2.944 30 30 FFEC in-vitro CN1N=C(C(F)(F)F)C(=NOC(=O)c2ccc(Cl)cc2Cl)C1=O 254289333 KGBKVVNHUVFUHA-UHFFFAOYSA-N 368.098 2.897 30 30 FFEC O=C(ON=C1CCS(=O)(=O)c2sccc21)c1c(F)cccc1F 254579427 VJFADQDUTNOAQI-UHFFFAOYSA-N 357.359 2.765 30 30 FFEC COc1ccc(S(=O)(=O)N(CCCC#N)Cc2ccco2)cc1OC 4363805 YPFMIAMMNRBKII-UHFFFAOYSA-N 364.423 2.791 30 30 FFEC CCCc1nn(C)cc1C(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1 4323996 ISLXAHSAVZJIKB-UHFFFAOYSA-N 354.332 2.869 30 30 FFEC C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H]3C=C(C[C@@H](OC(=O)/C(C)=C/C)[C@H]12)C(=O)O3 257419796 FTPHYXGWMIZVMP-WBTQTEJXSA-N 358.390 2.554 30 30 FFEC N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(-n2cccc2)c1 4299907 UWLRPQWRTCAMRL-UHFFFAOYSA-N 350.334 2.863 30 30 FFEC CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@@]21C 267326319 JGIRPEXTUMTWKF-VIIFLRGSSA-N 356.462 2.992 30 30 FFEC C#CC[C@]1(NC2CCCCC2)CC[C@H](N)C[C@]1(N)c1ccc(C(=O)O)cc1 2265369542 AWYAUJSJEVHBFC-NYVOZVTQSA-N 369.509 2.734 30 30 FFEC NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)c3ccccc3)cc12 35570201 RFKKRFPXGHPURP-UHFFFAOYSA-N 360.826 2.626 30 30 FFEC N#Cc1ccc(S(=O)(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1 1042163 HGDORJWQJKIXPO-UHFFFAOYSA-N 366.446 2.550 30 30 FFEC Cc1cc(C(=O)O/N=C(\N)CSc2ncccc2C(F)(F)F)no1 4365351 WSQUCFZEYASUKU-UHFFFAOYSA-N 360.317 2.618 30 30 FFEC CCCCCCCCCCCCOC[C@@H](O)C[N+](C)(CCO)CCO 111397057 FWMJRRJGTPWUBQ-FQEVSTJZSA-N 362.575 2.716 30 30 FFEC N/C(CS(=O)(=O)c1cccs1)=N\OC(=O)Nc1ccc(Cl)cc1 4344874 OWAFHGUDHZMOBS-UHFFFAOYSA-N 373.843 2.696 30 30 FFEC CCOC(=O)c1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)[nH]c1C 203671660 MEBMTHUWYKBFSN-UHFFFAOYSA-N 356.231 2.861 30 30 FFEC CC(=NO)c1cc2c(cc1NC=C1C(=O)c3ccccc3C1=O)OCO2 1082838544 IVOJBNMSLLECMZ-UHFFFAOYSA-N 350.330 2.989 30 30 FFEC CCc1c(C#N)c(S[C@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N 1857792959 KIEQQZZDWUNUQK-INIZCTEOSA-N 365.462 2.772 30 30 FFEC CC(C)NC(=O)O/N=C(/N)COc1ccc(C2SCCS2)cc1 4394442 MTKZXHJITDFTAY-UHFFFAOYSA-N 355.485 2.951 30 30 FFEC CSc1nc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C#N)n1Cc1ccco1 36047220 QQDUHRLLKLGCCJ-UHFFFAOYSA-N 373.350 2.871 30 30 FFEC CCNC(=O)Nc1ccc(Oc2ncnc(N)c2C=NOC)cc1Cl 299847694 BJHCYTJNPVGSBZ-UHFFFAOYSA-N 364.793 2.626 30 30 FFEC CC(C)(C)OC(=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O 261506925 CMIFMSCNAGKGSV-UHFFFAOYSA-N 359.231 2.877 30 30 FFEC C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H]3C=C(C[C@H](OC(=O)/C(C)=C/C)[C@H]12)C(=O)O3 200089537 FTPHYXGWMIZVMP-SDAVDPLWSA-N 358.390 2.554 30 30 FFEC CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(N2CCOCC2)cc1 100210000 URANDPYPPGWLHQ-ZBJSNUHESA-N 363.421 2.714 30 30 FFEC Cc1snc(S(=O)(=O)C(C#N)=NNc2ccc(Cl)cc2)c1C#N 254486917 LXTGGXOAUYYIHW-UHFFFAOYSA-N 365.827 2.699 30 30 FFEC O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1ccc(Cl)cc1 1033649 TVCMECKSJVTAOC-KEBDBYFISA-N 350.769 2.513 30 30 FFEC Cc1ccc(NC(C[N+](=O)[O-])=NNC=C2OC(=O)c3ccccc32)cc1 2265279053 JQMGPKXHVFBTSL-UHFFFAOYSA-N 352.350 2.756 30 30 FFEC COc1cc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@@H]23)ccc1O 252428011 NTMXTSMAUQTNMD-CWSXNIARSA-N 357.479 2.800 30 30 FFEC CCCCCCCCCCCCCC(=O)NCCNCCNCCN 103829902 GTOFNQJLEKUFQP-UHFFFAOYSA-N 356.599 2.942 30 30 FFEC C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H]3C=C(C[C@H](OC(=O)/C(C)=C/C)[C@@H]12)C(=O)O3 85853862 FTPHYXGWMIZVMP-NASONHBBSA-N 358.390 2.554 30 30 FFEC C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCC=C 95921698 FMKYMGOFTWEBLP-MILMJNAHSA-N 362.422 2.614 30 30 FFEC in-vitro C#CCC[N@+]1(C)CC[C@@]23C4=CC=C(OC)[C@H]2Oc2c(O)ccc(c23)C[C@H]41 2265352219 WPTLLISMMGPESA-LTFXSFKNSA-O 350.438 2.660 30 30 FFEC CCOC(=O)C(=NOC)c1csc(NC(=O)C=Cc2ccccc2)n1 2265272060 ORCFHJBSNJHDGT-UHFFFAOYSA-N 359.407 2.709 30 30 FFEC Cc1nc2c(cnn2-c2ccccc2)c(=O)n1/N=C/c1ccc2c(c1)OCO2 1033654 WSDAUZXPCYPLIU-UFFVCSGVSA-N 373.372 2.502 30 30 FFEC CCOC(=O)c1c(Cl)c(C(C)(C)C)nc(N2CCOCC2)c1C#N 20224161 PUELVGOCDAOPIE-UHFFFAOYSA-N 351.834 2.917 30 30 FFEC C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](CO)C(=O)OC 257453443 JGKCGXVOATXMRM-DOEAQHAXSA-N 354.450 2.671 30 30 FFEC C[C@H](Oc1ccc(O[C@@H](C)C(=O)C=CN(C)C)cc1)C(=O)C=CN(C)C 2265276900 OFEMPMXDFKBGNQ-HOTGVXAUSA-N 360.454 2.510 30 30 FFEC CCOC(=O)c1cnc(O/N=C/c2ccc(C#N)cc2)nc1C(F)(F)F 1027319 NANDJDUGMIJZND-GZIVZEMBSA-N 364.283 2.957 30 30 FFEC C#CC[C@]1(NC2CCCCC2)CC[C@@H](N)C[C@]1(N)c1ccc(C(=O)O)cc1 2265369541 AWYAUJSJEVHBFC-COPCDDAFSA-N 369.509 2.734 30 30 FFEC Cc1ccc(S(=O)(=O)ON=C2c3cccnc3-c3ncccc32)cc1 263618658 UWCROCJSYGJGEJ-UHFFFAOYSA-N 351.387 2.923 30 30 FFEC in-vitro COc1ccc(/C=N/n2nnc3c(sc4nc(C)cc(C)c43)c2=O)cc1 1035695 NHDRROFIUBZHKF-DJKKODMXSA-N 365.418 2.909 30 30 FFEC CN1c2ccsc2C(=O)/C(=N\Nc2ccc(Cl)cc2)S1(=O)=O 4697017 OZMVDOREBOZLHR-DTQAZKPQSA-N 355.828 2.789 30 30 FFEC N#C[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C3 229925569 GEOGUAOUAZLSTO-LBGAXORKSA-N 362.407 2.874 30 30 FFEC N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2csnn2)cc1 4389505 YAOCTHMUFARFFA-UHFFFAOYSA-N 369.362 2.591 30 30 FFEC O=C(ON=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1 4053404 VWXKTDNUMNEURA-UHFFFAOYSA-N 373.340 2.761 30 30 FFEC CC(=O)ON1c2ccccc2C=C[C@]1(I)OC(C)=O 142059991 BWDCKUXDLQGFHR-CYBMUJFWSA-N 373.146 2.650 30 30 FFEC Cc1ccc(C(=O)O/N=C(\N)CC(=O)Nc2ccc(F)c(F)c2F)cc1 4300565 HXHTXIOXPGJGCI-UHFFFAOYSA-N 365.311 2.870 30 30 FFEC CN(C)/C=N/c1nnc(SCC(=O)Nc2ccc(F)cc2F)s1 4300449 HYHXFNPOBSVCFF-FRKPEAEDSA-N 357.411 2.769 30 30 FFEC CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]21C 140731754 JGIRPEXTUMTWKF-CKPXIFCESA-N 356.462 2.992 30 30 FFEC COc1cc(/C=N/NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc(OC)c1OC 105389658 VJORXLFZMPRGJB-PSOUNDIXSA-N 363.483 2.699 30 30 FFEC N#Cc1ccc(S(=O)(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1 1044051 JFDDXBMTFITKKZ-UHFFFAOYSA-N 355.394 2.926 30 30 FFEC COc1cc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@@H]32)ccc1O 252428013 NTMXTSMAUQTNMD-GONQUSBPSA-N 357.479 2.800 30 30 FFEC N#CCCNC(=S)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21 1536076 LKUDLWNQCZSCQW-UHFFFAOYSA-N 353.350 2.879 30 30 FFEC investigational COC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1 2040517 FFKRWPQQTGWKIH-RBHXEPJQSA-N 352.770 2.810 30 30 FFEC CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cc2C#N)CC1 72233050 SNPDJHFNZHRNNC-UHFFFAOYSA-N 367.247 2.773 30 30 FFEC CCCCCCCCCCOCCOCCOCCOS(=O)(=O)O 100312398 KUPWKEUDAXXONU-UHFFFAOYSA-N 370.508 2.996 30 30 FFEC CNC(=O)n1cc(Br)c(/C=N\OCc2ccccc2C)n1 12368187 YZTZUBNUYURVMZ-IDUWFGFVSA-N 351.204 2.692 30 30 FFEC Cc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1C#N 1041287 ZSBLGNVJWLKOFS-UHFFFAOYSA-N 350.407 2.573 30 30 FFEC CN(C)c1ccc(C=Nc2c(C#N)nc(O)n(-c3ccccc3)c2=N)cc1 1082839299 CSDNYWSYGSNSKX-UHFFFAOYSA-N 358.405 2.746 30 30 FFEC CCOC(=O)c1ccc(Br)cc1B1OC(C)(C)C(C)(C)O1 390806499 KDNXLHFXFAVIAZ-UHFFFAOYSA-N 355.037 2.925 30 30 FFEC Cc1nc(N)sc1C1=NC(=Nc2ccc(N3CCOCC3)cc2)N=CC1 263620988 RPSZSAKYXPWBRR-UHFFFAOYSA-N 368.466 2.822 30 30 FFEC in-vitro CC(C)(C)OC(=O)N1CCc2ncc(B3OC(C)(C)C(C)(C)O3)cc2C1 382038636 HJLNDJZECGWAAY-UHFFFAOYSA-N 360.263 2.674 30 30 FFEC CS/C(=N\C#N)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 100239569 FFTAINLEBVFMBO-UYRXBGFRSA-N 373.360 2.936 30 30 FFEC C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2[C@@H](F)C[C@]2(C)[C@H](C(=O)CO)CC[C@@]12O 2265351778 RTNURWYCNNFZOY-LZBRDQHESA-N 362.441 2.535 30 30 FFEC CN(C)C=NC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 254288943 CUBVPQLZXLIAMH-UHFFFAOYSA-N 363.771 2.586 30 30 FFEC CN1c2ccsc2C(=O)/C(=N\Nc2ccccc2Cl)S1(=O)=O 4697018 UDJRGXRLLRFGTJ-DTQAZKPQSA-N 355.828 2.789 30 30 FFEC CCOC(=O)/C(C)=N/Nc1cc(C(F)(F)F)ccc1N1CCOCC1 1047147 LWGCJVWFBBFDDF-RGVLZGJSSA-N 359.348 2.893 30 30 FFEC COC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C(OC)OC 1031794 OCHBAMCMHXDORT-UHFFFAOYSA-N 366.439 2.739 30 30 FFEC Cc1onc(-c2ccccc2)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])o1 15924354 OQKXCADKZOYPNT-UHFFFAOYSA-N 356.294 2.629 30 30 FFEC CN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2F)S1(=O)=O 13657853 WHVRTESNCFSSBK-OQLLNIDSSA-N 350.346 2.881 30 30 FFEC C=CC[C@@H](C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 196522022 SXDKIZPHXVFDPJ-CABCVRRESA-N 363.410 2.900 30 30 FFEC N/C(=N\OC(=O)CCn1c(=O)oc2ccccc21)c1ccc(Cl)cc1 4394483 BWHKPTVZRAMPIR-UHFFFAOYSA-N 359.769 2.502 30 30 FFEC CCOC(=O)c1c(Br)cccc1B1OC(C)(C)C(C)(C)O1 196097686 RUXVIBBNVOTTPG-UHFFFAOYSA-N 355.037 2.925 30 30 FFEC