smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(-c2nc3c(F)cc(F)cc3[nH]2)ccc1S(=O)(=O)Cl 586927950 MPOGLDLIOJOMOA-UHFFFAOYSA-N 342.754 3.744 70 1 EHIF CCc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1S(=O)(=O)Cl 586926578 BMSBTDKNQFSTDD-UHFFFAOYSA-N 345.811 3.591 70 1 EHIF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Cl)cc1 587918423 RARZFUZGQNBYAR-UHFFFAOYSA-N 341.215 3.676 70 1 EHIF O=S(=O)(Cl)c1ccc(-c2nc3cccc(F)c3[nH]2)cc1Cl 586928272 TYTNKFPISVMOKH-UHFFFAOYSA-N 345.182 3.950 70 1 EHIF COc1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2c1 587180442 IVQUYBLMWOQJJB-UHFFFAOYSA-N 340.763 3.550 70 1 EHIF O=S(=O)(Cl)c1cc(-c2nc3ccccc3[nH]2)ccc1Cl 586927443 YSYIWKUUZDEWMV-UHFFFAOYSA-N 327.192 3.811 70 1 EHIF NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1 218394469 VJCCWFNUFSJBNG-KRWDZBQOSA-N 325.799 3.569 70 1 EHIF COc1cccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12 587181339 WJIIXVZGCASGJI-UHFFFAOYSA-N 340.763 3.550 70 1 EHIF Cc1cc(-c2nc3cnc(Cl)cc3[nH]2)ccc1S(=O)(=O)Cl 586926900 BGUGNOOASVMXRA-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccc(F)cc3[nH]2)c1 587178124 QVQVOLPEAWBDAE-UHFFFAOYSA-N 328.727 3.681 70 1 EHIF Cc1cc2cc(OS(=O)(=O)C(F)(F)F)cc3oc(C)cc(n1)c23 49771454 CKDBZSCCPRHSIM-UHFFFAOYSA-N 345.298 3.826 70 1 EHIF O=S(=O)(Cl)c1ccc2c(c1)-c1nc3cccc4c3c(c1C2)CC4 587216686 JTGOYPJIKOUQAL-UHFFFAOYSA-N 341.819 3.832 70 1 EHIF Cc1cc(-c2nc3c(C)c(F)ccc3[nH]2)ccc1S(=O)(=O)Cl 586927724 JJDLPSOLESSKEG-UHFFFAOYSA-N 338.791 3.913 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(F)cc(F)c3[nH]2)c1 587177940 IBENDRVRIODAFG-UHFFFAOYSA-N 346.717 3.820 70 1 EHIF Cc1cnc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc2c1 586926481 LEIVXTGUXJRNEP-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Fc1ccc(B(Oc2cccc3cccnc23)c2ccc(F)cc2)cc1 195231711 FMQIBTKRJNIBIC-UHFFFAOYSA-N 345.157 3.698 70 1 EHIF O=S(=O)(Cl)c1ccc(-c2nc3ccccc3[nH]2)cc1Cl 586928022 NVWINPIQPWDCBS-UHFFFAOYSA-N 327.192 3.811 70 1 EHIF CCc1ccc(-c2nc3cccc(C#N)c3[nH]2)cc1S(=O)(=O)Cl 586926698 DAQXNOMPQXWZSZ-UHFFFAOYSA-N 345.811 3.591 70 1 EHIF Cc1nccc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc12 586927091 CKJGNOOIYQVQNG-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Cc1ccnc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc12 586926818 QRIUAHQVHONBMR-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Cc1cc2[nH]c(-c3cc(S(=O)(=O)F)ccc3Cl)nc2c(C)n1 587181431 YVSUQAQCPYZJLG-UHFFFAOYSA-N 339.779 3.553 70 1 EHIF Cc1cc(-c2nc3nc(Cl)ccc3[nH]2)ccc1S(=O)(=O)Cl 586927568 HCDGYVCHNYWYSR-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(Cl)cc1 218394550 VJCCWFNUFSJBNG-QGZVFWFLSA-N 325.799 3.569 70 1 EHIF COc1ccc(Cl)cc1C#CCc1ccc(S(=O)(=O)F)cc1 587917810 RIMUBZREUQGOOI-UHFFFAOYSA-N 338.787 3.601 70 1 EHIF O=S(=O)(Cl)c1ccc(-c2nc3ccc(F)cc3[nH]2)cc1Cl 586928152 QIZLWVKYSKANNS-UHFFFAOYSA-N 345.182 3.950 70 1 EHIF Cc1c(F)ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12 587177913 GKMQNHGRFKGYKN-UHFFFAOYSA-N 342.754 3.989 70 1 EHIF Cc1cc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2cc1F 587178244 WXGOBRURFUYRNN-UHFFFAOYSA-N 342.754 3.989 70 1 EHIF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Cl)s1 587918333 NGOOAHJFYADFKK-UHFFFAOYSA-N 347.244 3.737 70 1 EHIF CN(C(=O)Cc1ccccc1)[C@H](CN1CCCCC1)c1ccccc1 218195051 PFQUFCVTPRXOSB-OAQYLSRUSA-N 336.479 3.915 70 1 EHIF COc1cc2c(Nc3ccccc3)nnnc2cc1OCCCCl 118203465 QPCRLZSOCDCFGG-UHFFFAOYSA-N 344.802 3.785 70 1 EHIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cnccc3[nH]2)c1Cl 586929587 WGAZWMMTVXPAMF-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)Cl)c1 587918239 IEHCDJPCXCGDGX-UHFFFAOYSA-N 341.215 3.676 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccc(F)c(F)c3[nH]2)c1 587178114 QGNDHBBANBWITR-UHFFFAOYSA-N 346.717 3.820 70 1 EHIF Cc1ccc(OC2CCNCC2)c(-c2nc(Cc3ccccc3)no2)c1 218583002 GVTVMYUBEZLVLA-UHFFFAOYSA-N 349.434 3.767 70 1 EHIF O=S(=O)(Cl)c1ccc(-c2nc3cccc(O)c3[nH]2)cc1Cl 586927876 LJMISXIPYIMBDZ-UHFFFAOYSA-N 343.191 3.516 70 1 EHIF CCc1ccc(-c2nc3c(C)nc(C)cc3[nH]2)cc1S(=O)(=O)Cl 586926978 HMLOLYNNLHRFIH-UHFFFAOYSA-N 349.843 3.732 70 1 EHIF O=S(=O)(Cl)c1cc(-c2nc3cccc(F)c3[nH]2)ccc1Cl 586926836 GGWDZWRCMZBFLT-UHFFFAOYSA-N 345.182 3.950 70 1 EHIF Cc1cnc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc2c1 586928019 WKHNQWWAHIHWRM-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Cc1nccc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc12 586926275 JPGSIEHWFFROQW-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF O=S(=O)(Cl)c1ccc(-c2nc3ccc(O)cc3[nH]2)cc1Cl 586927196 DGQRCZBTPDVYGA-UHFFFAOYSA-N 343.191 3.516 70 1 EHIF O=S(=O)(F)CCCCOc1ccc(OCc2ccccc2)cc1 95578221 VFGPUBDBBUDHRZ-UHFFFAOYSA-N 338.400 3.724 70 1 EHIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cccnc3[nH]2)c1Cl 586928919 MFKUUPLELGMFPX-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Cc1cc(F)c2nc(-c3ccc(S(=O)(=O)Cl)c(C)c3)[nH]c2c1 586927788 KFZZMWLKWSIOJT-UHFFFAOYSA-N 338.791 3.913 70 1 EHIF Cc1cncc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c12 586926694 OGNOTDCRCAQPHJ-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cccc(F)c3[nH]2)c1 587177893 FGDMXTGDIHDQRR-UHFFFAOYSA-N 328.727 3.681 70 1 EHIF CC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc2c1 586927535 GJDHLNCHRMMYAJ-UHFFFAOYSA-N 348.811 3.668 70 1 EHIF Cc1cc(-c2nc3c(Cl)nccc3[nH]2)ccc1S(=O)(=O)Cl 586928396 ZKLKAPBXDAHYAF-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Cc1cc(F)c2[nH]c(-c3cc(S(=O)(=O)F)ccc3Cl)nc2c1 587178107 PWNWCOZWBQTPBT-UHFFFAOYSA-N 342.754 3.989 70 1 EHIF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2c2ccccc2)n1)C1CC1 218484991 JBPGPVSPXPYQQP-XHDPSFHLSA-N 342.374 3.524 70 1 EHIF Cc1cccc(-c2nc(Cc3ccccc3)no2)c1OC1CCNCC1 218583087 PZTAUSQLZBDONH-UHFFFAOYSA-N 349.434 3.767 70 1 EHIF O=C(c1ccc(S(=O)(=O)F)cc1)c1coc2ccc(Cl)cc12 587279148 OKWQHSDEZGHECZ-UHFFFAOYSA-N 338.743 3.975 70 1 EHIF O=S(=O)(Cl)c1cc(-c2nc3cccc(O)c3[nH]2)ccc1Cl 586927057 UHVZLGGBUZDNEV-UHFFFAOYSA-N 343.191 3.516 70 1 EHIF O=S(=O)(Cl)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587216529 DOTFQJBKPRNYEK-UHFFFAOYSA-N 329.808 3.928 70 1 EHIF COc1ccc2c(c1)C[C@@H]([C@H]1COc3ccc(OC)cc3C1)CO2 218325222 JIOZHCBHVFCIAC-HZPDHXFCSA-N 326.392 3.506 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(Cl)cnc3[nH]2)c1 587178017 LZCODRVRNLYKRZ-UHFFFAOYSA-N 346.170 3.590 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(Cl)ncc3[nH]2)c1 587178202 VBGSCFKYJUZUKI-UHFFFAOYSA-N 346.170 3.590 70 1 EHIF Cc1cc(-c2nc3nccc(Cl)c3[nH]2)ccc1S(=O)(=O)Cl 586926885 BCPFMHHKPNOTJU-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Cc1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c2n1 586927285 VYYSTOMHJIMPRX-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)c1nc3cccc4c3c(c12)CC4 587212929 MVANVNOKBFOUMT-ORAYPTAESA-N 345.439 3.788 70 1 EHIF Cc1cccc(C)c1B(c1c(C)cccc1C)N(C)c1ccc(O)cc1 195208228 MFZALBBWRMTIOE-UHFFFAOYSA-N 343.279 3.868 70 1 EHIF Cc1ccc(S(=O)(=O)Cl)cc1C(=O)c1coc2ccccc12 587280766 AGCHGEPUEXDGQK-UHFFFAOYSA-N 334.780 3.900 70 1 EHIF Cc1cc(-c2nc3c(F)c(F)ccc3[nH]2)ccc1S(=O)(=O)Cl 586927224 DSMQPZLKHYTRBS-UHFFFAOYSA-N 342.754 3.744 70 1 EHIF O=S(=O)(Cl)c1cc(-c2nc3ccc(F)cc3[nH]2)ccc1Cl 586928027 WPZYHCWDTHHUHZ-UHFFFAOYSA-N 345.182 3.950 70 1 EHIF O=S(=O)(Cl)c1cc(-c2nc3ccc(O)cc3[nH]2)ccc1Cl 586926768 PYQMJDGATYXUID-UHFFFAOYSA-N 343.191 3.516 70 1 EHIF Cc1cc(-c2nc3c(Cl)cncc3[nH]2)ccc1S(=O)(=O)Cl 586928183 QWPZEJJXOQNPSO-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Cc1cc(-c2nc3ncc(Cl)cc3[nH]2)ccc1S(=O)(=O)Cl 586928269 SXIYMVVCQOIPBA-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Cc1cc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc2cc1F 586927007 BXSHEVXSDVWCNF-UHFFFAOYSA-N 338.791 3.913 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(F)c(F)cc3[nH]2)c1 587177997 KXMZTZRCZUYOMK-UHFFFAOYSA-N 346.717 3.820 70 1 EHIF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C 217336923 OFBXXYNZIIKOOC-UUHYJVAHSA-N 334.500 3.568 70 1 EHIF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2cccc(F)c2)n1 218478590 GLVHYTGQNYTKRK-IUODEOHRSA-N 344.390 3.770 70 1 EHIF CCc1ccc(-c2nc3cccc(F)c3[nH]2)cc1S(=O)(=O)Cl 586926704 DFNBLTQXCPPYKE-UHFFFAOYSA-N 338.791 3.859 70 1 EHIF CCc1ccc(-c2nc3ccc(F)cc3[nH]2)cc1S(=O)(=O)Cl 586928074 XZHUMIMMPJQLJU-UHFFFAOYSA-N 338.791 3.859 70 1 EHIF COc1ccc(Cl)cc1C#Cc1csc(S(=O)(=O)Cl)c1 587918349 NUXONWRUMSJELA-UHFFFAOYSA-N 347.244 3.737 70 1 EHIF O=S(=O)(Cl)c1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587216853 ORVAVMZSWODUAO-UHFFFAOYSA-N 329.808 3.928 70 1 EHIF Cc1cc(-c2nc3cc(F)c(F)cc3[nH]2)ccc1S(=O)(=O)Cl 586927185 DGMXCBURBFKWOJ-UHFFFAOYSA-N 342.754 3.744 70 1 EHIF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)Cl 587918170 DZOSDAZSNXLIKL-UHFFFAOYSA-N 341.215 3.676 70 1 EHIF COc1ccc(Cl)cc1C#Cc1ccsc1S(=O)(=O)Cl 587918237 HYSFEQMPOXSESY-UHFFFAOYSA-N 347.244 3.737 70 1 EHIF Cc1ccnc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc12 586928048 XGYKHTFLYNTBID-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF Cc1cncc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c12 586926864 GROWKDWXEQDWMD-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccc(Cl)nc3[nH]2)c1 587178279 YRIMRKINTKNGRC-UHFFFAOYSA-N 346.170 3.590 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cncc(Cl)c3[nH]2)c1 587177994 KSSSMNRCVWIGBG-UHFFFAOYSA-N 346.170 3.590 70 1 EHIF COc1ccc(-c2cc3[nH]c(NC(C)(C)C)nc(=O)c3s2)cc1 217033886 YIEYMVWGCYJDPJ-UHFFFAOYSA-N 329.425 3.871 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3c(Cl)ccnc3[nH]2)c1 587178263 YCKMTZHMUOSURI-UHFFFAOYSA-N 346.170 3.590 70 1 EHIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccnc(Cl)c3[nH]2)c1 587178105 PWGQTFDEHKWGJM-UHFFFAOYSA-N 346.170 3.590 70 1 EHIF Cc1ccc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c2n1 586927348 LHVANUFDWFLIOV-UHFFFAOYSA-N 342.207 3.514 70 1 EHIF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(F)c2)n1 218478669 GLVHYTGQNYTKRK-SWLSCSKDSA-N 344.390 3.770 70 1 EHIF