smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features NC(=O)c1cccc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c12 586927143 CZCCBWOPIODSBH-UHFFFAOYSA-N 370.217 2.910 70 1 FFIF C[C@@H](C(=O)NCC1CC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 43587276 UUNVSPSDXYPWTB-SECBINFHSA-N 351.346 2.545 70 1 FFIF CC/C(O)=C(\C#N)C(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1 101459798 LNXTWHVWHFMXPB-KHPPLWFESA-N 364.301 2.599 70 1 FFIF O=[N+]([O-])c1cnc2[nH]c(-c3cc(S(=O)(=O)F)ccc3Cl)nc2c1 587180874 OTWBHOMILAPQPH-UHFFFAOYSA-N 356.722 2.845 70 1 FFIF Cc1cc(-c2nc3c(S)nc(S)nc3[nH]2)ccc1S(=O)(=O)Cl 586927349 FRIYUZDLFRMLLI-UHFFFAOYSA-N 372.884 2.833 70 1 FFIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cnncc2[nH]1 586924894 KEUYDLANJLCUBD-UHFFFAOYSA-N 359.194 2.609 70 1 FFIF Nc1cc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c2cc1N 586926969 HMEWNSNSJGFUBL-UHFFFAOYSA-N 357.222 2.975 70 1 FFIF NC(=O)c1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2c1 587180540 KEEHANXOPRSYGG-UHFFFAOYSA-N 353.762 2.640 70 1 FFIF CCOC(=O)CCc1[nH]nc2cc(NC(=O)NCc3ccccc3)ncc12 218530292 HCUVBSPSKDODKA-UHFFFAOYSA-N 367.409 2.775 70 1 FFIF CCc1ccc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1S(=O)(=O)Cl 586926866 GRWZFXXJPOJADC-UHFFFAOYSA-N 372.237 2.527 70 1 FFIF COc1ccc(OCC(=O)NCC(=S)Nc2c(F)cccc2F)cc1 217488688 KZJVTHRLQWUVTC-UHFFFAOYSA-N 366.389 2.908 70 1 FFIF Cc1cc(-c2nc3ncc([N+](=O)[O-])cc3[nH]2)ccc1S(=O)(=O)Cl 586928307 VQWJRRQQJRMQGS-UHFFFAOYSA-N 352.759 2.769 70 1 FFIF CCc1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cc1S(=O)(=O)Cl 586928090 YKMAMMNFHIRKBG-UHFFFAOYSA-N 350.831 2.884 70 1 FFIF CC1(C)Oc2ccc(-c3cncnc3)cc2[C@]2(CSC(N)=N2)C12COC2 218008911 DGIBRPPLNYXLMV-LJQANCHMSA-N 368.462 2.588 70 1 FFIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(=N)[nH]cc2[nH]1 586925961 ZROZSYWYJJBSFZ-UHFFFAOYSA-N 373.221 2.627 70 1 FFIF CCc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1S(=O)(=O)Cl 586927298 KQKJCUNVXKCUSN-UHFFFAOYSA-N 370.843 2.504 70 1 FFIF NC1=N[C@@]2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1 218546346 IZCQKTPKYGLDEA-CQSZACIVSA-N 359.170 2.797 70 1 FFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cnnc(O)c3[nH]2)c1Cl 586928751 IKCGWAWUAZUPSF-UHFFFAOYSA-N 359.194 2.615 70 1 FFIF NC(=O)c1cccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12 587181376 XXQXPGHZTQVIDB-UHFFFAOYSA-N 353.762 2.640 70 1 FFIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2c(N)ccnc2[nH]1 586928245 SAZPLVJKZOZMPO-UHFFFAOYSA-N 373.221 2.797 70 1 FFIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccnc(O)c2[nH]1 586924489 FOSQDRHJHWCLJK-UHFFFAOYSA-N 374.205 2.920 70 1 FFIF NC(=O)c1cccc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c12 586926784 QEAIPHLKXYRNJD-UHFFFAOYSA-N 370.217 2.910 70 1 FFIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc[nH]c(=N)c2[nH]1 586928327 WVJVTCQNNLSQOQ-UHFFFAOYSA-N 373.221 2.627 70 1 FFIF COc1ccc(NC(=O)CNC(=O)COc2ccc(Cl)cc2)c(C)c1 217494448 OWFAQOQQBJVQLN-UHFFFAOYSA-N 362.813 2.791 70 1 FFIF O=C(N[C@@H](Cc1ccccc1)CS(=O)(=O)F)OCc1ccccc1 71318453 CMGVWQTVBPNDPM-INIZCTEOSA-N 351.399 2.823 70 1 FFIF FC(F)(F)c1ccc([B-]2(c3ccc(C(F)(F)F)cc3)NCCO2)cc1 170186670 IHIROSUZGXKMRT-UHFFFAOYSA-N 360.086 2.900 70 1 FFIF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc2n1 586927793 KMXZCABXIIPAQI-UHFFFAOYSA-N 365.798 2.647 70 1 FFIF C[C@H]1[C@H](Nc2ccccn2)CCCN1C(=O)c1ccccc1-n1nccn1 218465078 JCBVNBPESCCKAS-DOTOQJQBSA-N 362.437 2.768 70 1 FFIF N=C(N)c1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2c1 587179831 AOWMWSUGRRQJKD-UHFFFAOYSA-N 352.778 2.826 70 1 FFIF O=[N+]([O-])c1ccc2c(c1)O[P@](=O)(N(CCCl)CCCl)NC2 137204826 VCFGMPGUEHWHHP-NRFANRHFSA-N 354.130 2.965 70 1 FFIF COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2n1 587179894 BGOOGTDICAIJIY-UHFFFAOYSA-N 369.761 2.723 70 1 FFIF CCc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1S(=O)(=O)Cl 586926556 BGYJFYNBSWOXLZ-UHFFFAOYSA-N 363.826 2.819 70 1 FFIF Cc1cc(-c2nc3c([N+](=O)[O-])cncc3[nH]2)ccc1S(=O)(=O)Cl 586927852 LDVULXSAMRDRBT-UHFFFAOYSA-N 352.759 2.769 70 1 FFIF C[C@@H](C(=O)Nc1ncco1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 44086920 OSPGRRAOFDINOM-MRVPVSSYSA-N 364.301 2.645 70 1 FFIF NC(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c2c1 586927494 NUVJYSZWSHYVJD-UHFFFAOYSA-N 370.217 2.910 70 1 FFIF NC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c2c1 586927559 GXIPJRHGRLUXOI-UHFFFAOYSA-N 370.217 2.910 70 1 FFIF COC(=O)c1ccnc2[nH]c(-c3cc(S(=O)(=O)F)ccc3Cl)nc12 587180818 NMLYDLJMIVWWGC-UHFFFAOYSA-N 369.761 2.723 70 1 FFIF Nc1cc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c2cc1N 586928077 PFQKVXCFJDGCNO-UHFFFAOYSA-N 357.222 2.975 70 1 FFIF O=C(On1nnc2ccccc21)c1c[nH]c2ccc(Br)cc12 1911586480 JZDZVEWGTIUSFV-UHFFFAOYSA-N 357.167 2.944 70 1 FFIF COc1ccc2c(c1)CN(C(=O)CI)CCS2 136947026 ZXZJKMVEMJXBJA-UHFFFAOYSA-N 363.220 2.565 70 1 FFIF O=S(=O)(Cl)c1cc(-c2ccc3c(O)nc(O)nc3n2)ccc1Cl 587563736 WOCUDAHEXYMDDF-UHFFFAOYSA-N 372.189 2.684 70 1 FFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc[nH]c(=N)c3[nH]2)c1Cl 586928960 NHGSZHOCNRUJHQ-UHFFFAOYSA-N 357.222 2.927 70 1 FFIF O=[N+]([O-])c1ccc2c(c1)O[P@@](=O)(N(CCCl)CCCl)NC2 137204870 VCFGMPGUEHWHHP-OAQYLSRUSA-N 354.130 2.965 70 1 FFIF COC(=O)c1cc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2cn1 587181134 TZLOBPIGNWQWOG-UHFFFAOYSA-N 369.761 2.723 70 1 FFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc(=N)[nH]cc3[nH]2)c1Cl 586929155 QMVLLUHIJQEGEG-UHFFFAOYSA-N 357.222 2.927 70 1 FFIF CCc1ccc(-c2nc3cccc(C(N)=O)c3[nH]2)cc1S(=O)(=O)Cl 586927355 LMIKUTZTZFUHGV-UHFFFAOYSA-N 363.826 2.819 70 1 FFIF CC1(C)Oc2ccc(-c3cncnc3)cc2[C@@]2(CSC(N)=N2)C12COC2 218008993 DGIBRPPLNYXLMV-IBGZPJMESA-N 368.462 2.588 70 1 FFIF C[C@@H](NS(C)(=O)=O)c1ccc(CN[C@@H]2CCN(c3ccccc3)C2)cc1 218642321 BYGRNYIZUPXPQK-VQIMIIECSA-N 373.522 2.665 70 1 FFIF COc1ccc(Cl)cc1C#Cc1c(S(=O)(=O)Cl)nn(C)c1C 587918143 CMVCJAJZVXNSCW-UHFFFAOYSA-N 359.234 2.718 70 1 FFIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cncnc2[nH]1 586928266 SUJYNJCOFZGHOI-UHFFFAOYSA-N 359.194 2.609 70 1 FFIF C[C@@H]1CN(CC(=O)N2CCc3ccc(Nc4ccccc4)cc32)CCN1 217974343 KQMWINMUFGGCOT-MRXNPFEDSA-N 350.466 2.613 70 1 FFIF COC(=O)c1cc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc2cn1 586928372 YTDFBCGZMYBZED-UHFFFAOYSA-N 365.798 2.647 70 1 FFIF C[C@@H](CO)NC(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 217845689 YYHCBXIZASSUCM-LBPRGKRZSA-N 366.396 2.643 70 1 FFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3c(O)ncnc3[nH]2)c1Cl 586929123 PVIFNNKEPAKAHS-UHFFFAOYSA-N 359.194 2.615 70 1 FFIF C[C@@H](NS(C)(=O)=O)c1ccc(CN[C@H]2CCN(c3ccccc3)C2)cc1 218642382 BYGRNYIZUPXPQK-APWZRJJASA-N 373.522 2.665 70 1 FFIF CC1(C)C=C(n2ccccc2=O)c2cc(OS(=O)(=O)F)ccc2O1 14096570 MCSRCLGRJGRQSI-UHFFFAOYSA-N 351.355 2.502 70 1 FFIF O=[N+]([O-])c1cncc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12 587180843 ODZKPDOPUFAIOR-UHFFFAOYSA-N 356.722 2.845 70 1 FFIF NC1=N[C@]2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1 218546425 IZCQKTPKYGLDEA-AWEZNQCLSA-N 359.170 2.797 70 1 FFIF COC(=O)c1ccnc2nc(-c3ccc(S(=O)(=O)Cl)c(C)c3)[nH]c12 586928206 RKRFBAZTQKYUDA-UHFFFAOYSA-N 365.798 2.647 70 1 FFIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ncc[nH]c-2n1 586927101 CNIPEFWOQRGQMP-UHFFFAOYSA-N 359.194 2.561 70 1 FFIF O=S(=O)(Cl)c1ccc(Cl)c(-c2ccc3c(O)nc(O)nc3n2)c1 587563398 SJWBFOZKLQDJEO-UHFFFAOYSA-N 372.189 2.684 70 1 FFIF Nn1c(Sc2ccc(S(=O)(=O)Cl)cc2)nnc1-c1ccccc1 103274230 ZKLGICBAIUVIGU-UHFFFAOYSA-N 366.855 2.738 70 1 FFIF