smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@H]2c1ccc([N+](=O)[O-])cc1 44138288 LKQCZUFLYHBFBR-FQEVSTJZSA-N 417.421 3.275 30 30 HGEC C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OS(=O)(=O)O)c1ccnc2ccc(OC)cc12 5141308 SYDYQSROSAGYFZ-LHHVKLHASA-N 404.488 3.000 30 30 HGEC CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CC1 201020196 UONPKYULBOGWAV-UHFFFAOYSA-N 406.307 3.182 30 30 HGEC O=S(=O)(O)C1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 100427010 MNVKTKIHXLQSLM-UHFFFAOYSA-N 412.123 3.365 30 30 HGEC Cc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)CC2)cc1 100112492 FWGDXXUTFPAPHX-UHFFFAOYSA-N 410.513 3.194 30 30 HGEC Cc1ccc2oc(=O)n(CC/C(N)=N/OC(=O)c3ccc(C(F)(F)F)nc3C)c2c1 8636608 RKQCPKNXSFCKEH-UHFFFAOYSA-N 422.363 3.144 30 30 HGEC O=C(C[C@H]1Sc2ccccc2NC1=O)NOC(=O)c1cccc(C(F)(F)F)c1 1038274 NNKCPADIALIAFS-CQSZACIVSA-N 410.373 3.397 30 30 HGEC CN(C)CC#Cc1ccc(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)s1 19835300 GFZSUIDCKHSJLX-UHFFFAOYSA-N 405.932 3.415 30 30 HGEC Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C[C@@H]2C#C[Si](C)(C)C)cc1 2265351654 FYYNXOIWVPBGSU-VBSBHUPXSA-N 419.619 3.229 30 30 HGEC CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccc(F)cc1 4335528 ASJLBYGIMARDMJ-UHFFFAOYSA-N 401.463 3.398 30 30 HGEC Cn1ncc2c(O/N=C(\N)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncnc21 4324150 HCVCTZKLRYRWPS-UHFFFAOYSA-N 404.274 3.100 30 30 HGEC O=[N+]([O-])[C@H](C=NOCc1ccccc1Br)S(=O)(=O)c1ccccc1 2265278941 HFNVKQZRAVYGCH-HNNXBMFYSA-N 413.249 3.028 30 30 HGEC CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 87493230 IGYYPGYPIFEQCO-FTTYBDNHSA-N 400.515 3.404 30 30 HGEC C=CCN(C(=O)c1cccc(Cl)c1)c1ccccc1C(=O)NCC(=O)OCC 2154026 WOKDJMYBPXTVBF-UHFFFAOYSA-N 400.862 3.466 30 30 HGEC COC(=O)CCC/C=C/C[C@H]1[C@@H](C#C[C@H](O)[C@@H](F)CC2CCCCC2)[C@@H](O)C[C@H]1O 256797363 HWMRWBDFNNCFJE-KXWJQDEOSA-N 424.553 3.307 30 30 HGEC N/C(Cc1nc2cccnc2n1C1CC1)=N\OC(=O)c1ccc(OC(F)(F)F)cc1 8648384 ZTRHHDUPBPMVOA-UHFFFAOYSA-N 419.363 3.337 30 30 HGEC O=S(=O)(O)c1cccc(/C(=N/NC(=S)Nc2ccccc2)c2ccccn2)c1 223670393 GYWFOAOMZPTHFA-PYCFMQQDSA-N 412.496 3.067 30 30 HGEC CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 96030569 JKQQZJHNUVDHKP-BZBFZXGJSA-N 406.494 3.472 30 30 HGEC in-vitro C=C(C)[C@@H]1CN(Cc2ccc(OC)cc2OC)[C@H](CO)[C@H]1CC(=O)OC(C)(C)C 1774020915 AVANDMWHPLJTSF-SLFFLAALSA-N 405.535 3.421 30 30 HGEC CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100050851 PAEMERHSTIDLSE-QMCAAQAGSA-N 404.588 3.284 30 30 HGEC COC(=O)c1sc(N2CCN(c3ccc(Cl)cc3)CC2)nc1N=CN(C)C 254440508 RDNOQIDGTUYQSY-UHFFFAOYSA-N 407.927 3.131 30 30 HGEC CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(Cl)cc1 4335521 AJWOCAOWQZZKKT-UHFFFAOYSA-N 401.850 3.199 30 30 HGEC CCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2 113796136 FJZZPCZKBUKGGU-CVDCTZTESA-N 404.551 3.432 30 30 HGEC in-vitro CCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/COCCCC(=O)O)C[C@H]2C[C@H]1O 3796046 MAUUNYHAXGTMMQ-AMXXQSRZSA-N 402.531 3.005 30 30 HGEC investigational C=C(C)[C@@H]1CN(Cc2ccc(OC)cc2OC)[C@@H](CO)[C@@H]1CC(=O)OC(C)(C)C 1774020913 AVANDMWHPLJTSF-AABGKKOBSA-N 405.535 3.421 30 30 HGEC CN(C)C=CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 2265276274 KHCIDUWGWXQCIN-UHFFFAOYSA-N 408.863 3.480 30 30 HGEC N#CCc1ccc(Nc2nc(NCCCN)cc(Nc3cc(C4CC4)[nH]n3)n2)cc1 220866688 WYZLJOGNZRYJAP-UHFFFAOYSA-N 403.494 3.391 30 30 HGEC CCOC(=O)c1cnc(N=C2NC(=O)C(=Cc3cccc4ccccc34)S2)nc1O 2265279163 VIWTWMRPDZRBCM-UHFFFAOYSA-N 420.450 3.404 30 30 HGEC O=[N+]([O-])[C@@H](C=NOCc1ccccc1Br)S(=O)(=O)c1ccccc1 2265278942 HFNVKQZRAVYGCH-OAHLLOKOSA-N 413.249 3.028 30 30 HGEC CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(Cl)c1 4335548 GVMNGXHULWUMJE-UHFFFAOYSA-N 401.850 3.199 30 30 HGEC CC1(C)OB(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)OC1(C)C 197906920 CCZMLZKSKIDUHJ-UHFFFAOYSA-N 407.275 3.051 30 30 HGEC N/C(Cn1ccc(C(F)(F)F)n1)=N/OC(=O)Nc1ccc(OC(F)(F)F)cc1 12340361 UNYQACQAEZUGFX-UHFFFAOYSA-N 411.262 3.321 30 30 HGEC Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(-c3cccnc3)cn12 198831214 MXOSNUPUNAXUJR-DHRITJCHSA-N 423.473 3.498 30 30 HGEC CON=CCC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 254567704 YDOOGIYKLAQFNN-UHFFFAOYSA-N 410.835 3.427 30 30 HGEC CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O 59903542 DKJBIVVNHXAAPA-YVNJGZBMSA-N 402.572 3.492 30 30 HGEC COC(=O)CCC/C=C/C[C@H]1[C@@H](C#C[C@@H](O)[C@H](F)CC2CCCCC2)[C@@H](O)C[C@H]1O 256797368 HWMRWBDFNNCFJE-XCBMLZBKSA-N 424.553 3.307 30 30 HGEC CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C 38611754 OTBHQPRZABRZMT-MQANLOPGSA-N 416.489 3.272 30 30 HGEC N#Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 1029195 QMRVTGRPYRMNRC-UHFFFAOYSA-N 418.931 3.332 30 30 HGEC C#CC1(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CCCCC1 1045471 KDTBDHHKCROJOS-UHFFFAOYSA-N 405.589 3.484 30 30 HGEC C=C(C)[C@H]1CN(Cc2ccc(OC)cc2OC)[C@H](CO)[C@H]1CC(=O)OC(C)(C)C 1774020917 AVANDMWHPLJTSF-XUVXKRRUSA-N 405.535 3.421 30 30 HGEC CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 263589316 IGYYPGYPIFEQCO-WJTOUOBESA-N 400.515 3.404 30 30 HGEC CN1O[C@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC12C1CC3CC(C1)CC2C3 3096580 SHKXSAVWMIMQGY-MPHDIFKYSA-N 422.503 3.131 30 30 HGEC CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2 113796139 FJZZPCZKBUKGGU-XXBNENTESA-N 404.551 3.432 30 30 HGEC CS/C(=N/S(=O)(=O)c1ccccc1)NCc1c(N(C)C)cccc1N(C)C 4693395 WRPOPVCRPCCGBV-UHFFFAOYSA-N 406.577 3.016 30 30 HGEC CCN(CC)C(=O)O/N=C(/N)c1cc(Br)c(OC)c(Br)c1 12369560 TXEJHOPRYDXGBP-UHFFFAOYSA-N 423.105 3.319 30 30 HGEC N/C(=N\OC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1 13657246 LDNYYIYBOVKMAX-UHFFFAOYSA-N 415.371 3.393 30 30 HGEC CN(C)[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N(C)C)N(C)C 219126352 DBHZWSINOQHNIF-UHFFFAOYSA-N 407.397 3.468 30 30 HGEC O=C(C[C@H]1S/C(=N\c2cccnc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 1046189 HXDNGKLKHHEUEO-CYBMUJFWSA-N 410.377 3.228 30 30 HGEC CC(=O)O[C@H]1c2c(S(C)(=O)=O)ccc(Oc3cc(F)cc(C#N)c3)c2C[C@H]1F 2048484320 WEGVGLVRGDDSDQ-DNVCBOLYSA-N 407.394 3.392 30 30 HGEC CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 253497738 JKQQZJHNUVDHKP-ATDXWMMUSA-N 406.494 3.472 30 30 HGEC O=C(CS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1cc(Cl)cc(Cl)c1 8637181 MYTKARNHWFBIEA-UHFFFAOYSA-N 422.673 3.309 30 30 HGEC C=C(C)[C@@H]1CN(Cc2ccc(OC)cc2OC)[C@@H](CO)[C@H]1CC(=O)OC(C)(C)C 1774020916 AVANDMWHPLJTSF-UFYCRDLUSA-N 405.535 3.421 30 30 HGEC O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccccc2)cc1)N1CCCCC1 1040424 ATMXEHNXGHYDBC-HMMYKYKNSA-N 402.545 3.182 30 30 HGEC COC(=O)c1ccccc1Sc1c(C=NO)c(C(=O)OC)nn1-c1ccccc1 254843626 DZTAGSVBISNKPV-UHFFFAOYSA-N 411.439 3.405 30 30 HGEC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])o1 15924350 LIMUDLDOWYWPIX-UHFFFAOYSA-N 408.729 3.421 30 30 HGEC CC(=O)Nc1ccc(C=C2SC(=Nn3cnnc3)N(c3ccccc3)C2=O)cc1 2265279391 NXRAXLXOUKRKDD-UHFFFAOYSA-N 404.455 3.177 30 30 HGEC CC(C)(C)OC(=O)N[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C[C@](C)(O)C1 2265384469 FSPLQDULMMTJBA-SZPZYZBQSA-N 403.328 3.251 30 30 HGEC Cc1cc(N)ccc1/N=N/OS(=O)(=O)c1ccc2cc(S(=O)(=O)O)ccc2c1 238790062 XBHMVQYYCFRBHW-FMQUCBEESA-N 421.456 3.381 30 30 HGEC N/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/OC(=O)c1ccc(C(F)(F)F)cc1 12369641 NIVUMZJCYUERJH-UHFFFAOYSA-N 420.796 3.262 30 30 HGEC CC(=Nc1cc(C)cc(C)c1)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 254518507 IEQDYPAAEBJPTC-UHFFFAOYSA-N 404.492 3.172 30 30 HGEC CN1c2ccsc2C(=O)/C(=C\N=[S@@](C)(=O)c2ccc(Cl)cc2)S1(=O)=O 13466267 PGPMMJUGSNAHBT-JEAXJQIYSA-N 416.933 3.362 30 30 HGEC CC(C)(c1ccc(OC[C@@H](O)CS)cc1)c1ccc(OC[C@@H](O)CS)cc1 5138255 OLPTYESEXWLOCS-QZTJIDSGSA-N 408.585 3.352 30 30 HGEC C=C(C)[C@@H]1CN(Cc2ccc(OC)cc2OC)[C@H](CO)[C@@H]1CC(=O)OC(C)(C)C 1774020914 AVANDMWHPLJTSF-HSALFYBXSA-N 405.535 3.421 30 30 HGEC COC(=O)CCC/C=C/C[C@H]1[C@@H](C#C[C@@H](O)[C@@H](F)CC2CCCCC2)[C@@H](O)C[C@H]1O 256797358 HWMRWBDFNNCFJE-IFLWYYRUSA-N 424.553 3.307 30 30 HGEC N/C(COc1ccc(-c2nnco2)cc1)=N\OC(=O)c1cccc(C(F)(F)F)c1 4390320 LCAZUWZHJPAROQ-UHFFFAOYSA-N 406.320 3.263 30 30 HGEC CC1(C)OB(c2cc(Br)cc(I)c2)OC1(C)C 198438272 VWSLBDHHWQNXEW-UHFFFAOYSA-N 408.870 3.353 30 30 HGEC COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)Nc1ccccc1 1031827 HIGGKLHMWDDGKQ-SSDVNMTOSA-N 415.425 3.258 30 30 HGEC CS/C(=N/S(=O)(=O)c1ccccc1)NNc1cc(C(F)(F)F)cc(C)n1 4306739 OIGXYRCTZJAAPA-UHFFFAOYSA-N 404.439 3.433 30 30 HGEC COc1ccc(/C(C)=N/OC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN1CCOCC1 20414040 WHJOZBYEXRQKHD-PXLXIMEGSA-N 413.430 3.017 30 30 HGEC COC(=O)CCC/C=C/C[C@H]1[C@@H](C#C[C@H](O)[C@H](F)CC2CCCCC2)[C@@H](O)C[C@H]1O 38652161 HWMRWBDFNNCFJE-WJAKMORDSA-N 424.553 3.307 30 30 HGEC C=CCN(C(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)NCC(=O)OCC 2154032 HJXSICFWOSTAMQ-UHFFFAOYSA-N 400.862 3.466 30 30 HGEC C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 3804898 MHDDZDPNIDVLNK-ZGIWMXSJSA-N 416.587 3.013 30 30 HGEC in-man COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C#C[C@@H](O)CCC1CCCCC1 33953223 OZDSQCVLNUIYLN-JNAAKWLTSA-N 406.563 3.359 30 30 HGEC in-man CCCS(=O)(=O)c1csc(C(=O)OC)c1N/N=C/c1ccc(N(C)C)cc1 4347503 GFMXEESKVHJIFL-YBFXNURJSA-N 409.533 3.230 30 30 HGEC CC(=O)OCS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1 2265369584 JSQAITNCKYMMTJ-UHFFFAOYSA-N 418.442 3.366 30 30 HGEC CCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 78846465 PAEMERHSTIDLSE-BDHVOXNPSA-N 404.588 3.284 30 30 HGEC O=C(C[C@@H]1Sc2ccccc2NC1=O)NOC(=O)c1cccc(C(F)(F)F)c1 1038275 NNKCPADIALIAFS-AWEZNQCLSA-N 410.373 3.397 30 30 HGEC CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C 253497745 JKQQZJHNUVDHKP-QKSXVSAESA-N 406.494 3.472 30 30 HGEC CCOC(=O)/C(=N/Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C(=O)C(F)(F)F 3127617 OCYVDZCIUKFHAN-WYMPLXKRSA-N 422.285 3.354 30 30 HGEC O=C(C[C@@H]1S/C(=N\c2cccnc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 1046191 HXDNGKLKHHEUEO-ZDUSSCGKSA-N 410.377 3.228 30 30 HGEC CN1O[C@@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC12C1CC3CC(C1)CC2C3 3096583 SHKXSAVWMIMQGY-INIMBPLVSA-N 422.503 3.131 30 30 HGEC N#Cc1cccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1 4365121 WADMPRPAGLZHIP-UHFFFAOYSA-N 412.902 3.271 30 30 HGEC O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1ccc(OCc2ccccc2)cc1 1034204 USMSUKLURIYTJV-CVKSISIWSA-N 422.448 3.438 30 30 HGEC C=CCNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 20224028 VBJQRLNDYZCBPP-UHFFFAOYSA-N 422.480 3.294 30 30 HGEC CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@@H]2c1ccc([N+](=O)[O-])cc1 44138291 LKQCZUFLYHBFBR-HXUWFJFHSA-N 417.421 3.275 30 30 HGEC C/C(=N\OCCN1CCOCC1)c1ccc(NC(=O)c2cccnc2Cl)cc1 38802375 AWFGBGWPUFJPGK-BUVRLJJBSA-N 402.882 3.060 30 30 HGEC N/C(=N/OC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(OC(F)(F)F)cc1 12369866 MYDDAVKOLVJIIS-UHFFFAOYSA-N 423.269 3.399 30 30 HGEC N/C(CCS(=O)(=O)c1ccc(Cl)cc1)=N\OC(=O)c1ccccc1Cl 4389469 IEQMUGNJCJBNEF-UHFFFAOYSA-N 401.271 3.286 30 30 HGEC CN1c2ccsc2C(=O)/C(=C\N=[S@](C)(=O)c2ccc(Cl)cc2)S1(=O)=O 8648387 PGPMMJUGSNAHBT-GPOLZQFCSA-N 416.933 3.362 30 30 HGEC C[C@H](OS(=O)(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118916686 ICFRLXUMZOYPOT-HNXXTFFGSA-N 412.548 3.457 30 30 HGEC Cc1cccc(N(C)C(=O)[C@@H]2[C@H](O)CCN2c2nc(C)cc(C(F)(F)F)c2C#N)c1 1965926679 YHMDHAMZFMNMTF-MSOLQXFVSA-N 418.419 3.192 30 30 HGEC CCOC(=O)c1cnc(O/N=C(\N)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F 8618123 VDESHZYKDFZXES-UHFFFAOYSA-N 422.285 3.390 30 30 HGEC COc1cc(B2OC(C)(C)C(C)(C)O2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1 223072648 ZQLRVXGMMCRFFI-UHFFFAOYSA-N 418.343 3.052 30 30 HGEC CC(C)(c1ccc(OC[C@H](O)CS)cc1)c1ccc(OC[C@H](O)CS)cc1 5138245 OLPTYESEXWLOCS-ROUUACIJSA-N 408.585 3.352 30 30 HGEC Cc1c(/N=N/c2cccc(OS(=O)(=O)c3ccccc3)c2)c(O)n(C)c(=O)c1C#N 263583816 BDXBNMODQSESLA-GHVJWSGMSA-N 424.438 3.454 30 30 HGEC N/C(CS(=O)(=O)c1ccc(F)cc1)=N\OC(=O)Nc1cc(Cl)cc(Cl)c1 8648527 MKLVRDXDGWXMSQ-UHFFFAOYSA-N 420.249 3.427 30 30 HGEC N/C(CCS(=O)(=O)c1ccc(Cl)cc1)=N\OC(=O)c1ccc(Cl)cc1 4389468 DFOCBHKGYUJQFB-UHFFFAOYSA-N 401.271 3.286 30 30 HGEC CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 263589315 IGYYPGYPIFEQCO-HFROYLTKSA-N 400.515 3.404 30 30 HGEC CCOC(=O)c1cc(C#N)c(Sc2nc(C(F)(F)F)n[nH]2)nc1C(F)(F)F 3129614 WQIRGPAQZYYZHS-UHFFFAOYSA-N 411.287 3.437 30 30 HGEC CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@H](O)C[C@]21C 253497742 JKQQZJHNUVDHKP-BZAAGZFKSA-N 406.494 3.472 30 30 HGEC CCOC(=O)c1nc2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O 1048150 HBJFQKSAGHCESC-ZVBGSRNCSA-N 406.225 3.468 30 30 HGEC COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@]23O[C@@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@H]13 1070018237 JUKPWJGBANNWMW-YVXXVXJCSA-N 414.498 3.125 30 30 HGEC C=CCO[C@@H]1[C@@H](OC)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 77302551 GBXPCZLNEKGTHT-DJCPXJLLSA-N 414.498 3.092 30 30 HGEC in-vitro CC(C)(c1ccc(OC[C@H](O)CS)cc1)c1ccc(OC[C@@H](O)CS)cc1 5138250 OLPTYESEXWLOCS-HDICACEKSA-N 408.585 3.352 30 30 HGEC C=CCN(C(=O)c1ccccc1Cl)c1ccccc1C(=O)NCC(=O)OCC 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