smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CC)(c2cccc(S(=O)(=O)F)c2)N1 962949334 LOVLYTKYYDHOHC-VFNWGFHPSA-N 386.492 4.404 70 1 GIIF O=S(=O)(Oc1cc2cccnc2c(-c2cccc(Cl)c2)n1)C(F)(F)F 36268766 UPDYILNMMTZICX-UHFFFAOYSA-N 388.754 4.179 70 1 GIIF C=CCCCCC[C@H](Cl)[C@@H](CC#CC#C[C@@H](C=C)OC(C)=O)OC(C)=O 13903661 FWJJDWCNJORQOU-QHAWAJNXSA-N 378.896 4.177 70 1 GIIF biogenic Cc1cc(-c2nc3cc(Br)ccc3[nH]2)ccc1S(=O)(=O)Cl 586926956 BRWVNBZXRALSTA-UHFFFAOYSA-N 385.670 4.228 70 1 GIIF CCc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1S(=O)(=O)Cl 586928139 ZWUHZEQTNHNMRW-UHFFFAOYSA-N 399.697 4.482 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)F 587917217 CNIGXVKVZJPPCV-UHFFFAOYSA-N 392.757 4.425 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(C)cc(C)c2[nH]1 586925322 OLSFWIWWIXWCRY-UHFFFAOYSA-N 385.272 4.436 70 1 GIIF O=C(O)CCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CC[C@@H]3O)[C@H](O)C[C@H]1Cl 137016333 DJFDILBLNQVKDN-NJYSJTHYSA-N 380.912 4.163 70 1 GIIF O=S(=O)(Cl)c1ccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1Cl 586928314 WGUHIGUDVAOEBX-UHFFFAOYSA-N 396.177 4.225 70 1 GIIF Cc1nccc2[nH]c(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)nc12 586927489 YTKVQZJHXJIKGR-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF CCCN(CCC)[C@@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2[C@@H]1C 36187776 KCQJHHZOOWJYBY-UKRRQHHQSA-N 393.471 4.455 70 1 GIIF Cc1ncc([C@@H](CNC(=O)c2cccc(Cl)c2Cl)C2CCOCC2)cn1 217373800 YUCWDLRQIHDFJE-INIZCTEOSA-N 394.302 4.032 70 1 GIIF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1nc(C)c(S(=O)(=O)Cl)s1 963236130 XMTFKMTZNHJOAS-KZULUSFZSA-N 398.981 4.299 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(C)c(C)c2[nH]1 586925529 SHXXLFWFXXQWDP-UHFFFAOYSA-N 385.272 4.436 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(C)cc(F)c2[nH]1 586925908 YNTHAWFLYFPNIW-UHFFFAOYSA-N 389.235 4.267 70 1 GIIF COc1cc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c2cc1Cl 586927530 OJPBTEXLJBEAQO-UHFFFAOYSA-N 391.663 4.473 70 1 GIIF O=S(=O)(Oc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1)C(F)(F)F 587210086 DNNNCGLGHWNZGD-UHFFFAOYSA-N 379.359 4.229 70 1 GIIF C[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532832 PUFGSPWRJPQSKP-FQEVSTJZSA-N 390.888 4.374 70 1 GIIF COc1cc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2cc1Cl 587177863 CYRTTWSSEWNBIL-UHFFFAOYSA-N 375.208 4.204 70 1 GIIF O=C(NCC1(c2ccc(F)nc2)CCC(F)(F)CC1)c1cccc(F)c1F 217361110 AGMKGWPDQSRSFK-UHFFFAOYSA-N 384.348 4.376 70 1 GIIF Cc1ncc(C2(CNC(=O)c3ccccc3Cl)CCC(F)(F)CC2)cn1 217366941 WMAJFKXCZGWJEI-UHFFFAOYSA-N 379.838 4.316 70 1 GIIF CCc1ccc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1S(=O)(=O)Cl 586927875 SVVOBVSCSLCHPI-UHFFFAOYSA-N 377.897 4.412 70 1 GIIF Cc1cc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)ccc1S(=O)(=O)Cl 586928064 PCNMZSBBQKLRLT-UHFFFAOYSA-N 377.199 4.397 70 1 GIIF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(S(=O)(=O)Cl)c1 587918592 YLMHHAAIBGAADG-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF Cc1cc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)ccc1S(=O)(=O)Cl 586927945 MCKCSUSLRFIREO-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(S(=O)(=O)Cl)c1 587918369 OUWFCAWGJJMCJA-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF C=CCCCCC[C@H](Cl)[C@H](CC#CC#C[C@H](C=C)OC(C)=O)OC(C)=O 13903655 FWJJDWCNJORQOU-ACRUOGEOSA-N 378.896 4.177 70 1 GIIF biogenic Cc1cc2[nH]c(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)nc2c(C)n1 586927284 WNQIZUHXJJVWDX-UHFFFAOYSA-N 390.679 4.476 70 1 GIIF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Cl)c(Cl)c1 587918450 RZSHFVGZCBCADV-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(S(=O)(=O)Cl)c1)CC2=O 587488817 RCQHWNJYUPYMLT-LJQANCHMSA-N 394.876 4.153 70 1 GIIF O=S(=O)(Cl)c1ccc(-c2nc3cnc4ccccc4c3[nH]2)cc1Cl 586928033 WWVDIJDVTBEOAW-UHFFFAOYSA-N 378.240 4.359 70 1 GIIF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C=C(S(=O)(=O)Cl)CO2 587918405 QCERTSFWBJAJPB-UHFFFAOYSA-N 395.263 4.050 70 1 GIIF O=S(=O)(Cl)c1cc(-c2nc3cnc4ccccc4c3[nH]2)ccc1Cl 586926203 IVAXEJTXLYUSFJ-UHFFFAOYSA-N 378.240 4.359 70 1 GIIF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)c1nc(C)c(S(=O)(=O)Cl)s1 963236133 XMTFKMTZNHJOAS-SGTLLEGYSA-N 398.981 4.299 70 1 GIIF COc1ccc(Sc2cn(-c3ccc4c(c3)B(O)OC4)c3ccccc23)cc1 198433702 UOZYQKGKNNXIKC-UHFFFAOYSA-N 387.269 4.008 70 1 GIIF Cc1ccc2c(ccc3nc(-c4cc(S(=O)(=O)F)ccc4Cl)[nH]c32)n1 587181415 YSYGNLGCDLTIQK-UHFFFAOYSA-N 375.812 4.398 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3c(Cl)ccnc3[nH]2)c1Cl 586927317 WPSNYWVCBLJGDN-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF Cc1cc(-c2nc3nc(Cl)c(Cl)cc3[nH]2)ccc1S(=O)(=O)Cl 586927534 GGAVLDNCNAAOSB-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)Cl)c2ncccc2c1 587918543 WBHUXKDVNOYVRR-UHFFFAOYSA-N 392.263 4.224 70 1 GIIF Cc1ccccc1C1=N[C@H](Cc2ccccc2)C(=O)c2c(nc3ccccn23)N1 216666971 PFXYQMQHDPKUMP-LJQANCHMSA-N 380.451 4.309 70 1 GIIF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CC)(c2cccc(S(=O)(=O)F)c2)N1 962949329 LOVLYTKYYDHOHC-BTYIYWSLSA-N 386.492 4.404 70 1 GIIF O=S(=O)(F)c1cccc(-c2nnc(-c3cc(Cl)c(O)c(Cl)c3)o2)c1 98207872 QNTFSMWZVMUNMD-UHFFFAOYSA-N 389.191 4.074 70 1 GIIF in-vitro Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccnc(Cl)c3[nH]2)c1Cl 586926531 LXGXHFMLMLYOPC-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3c(C)cnc(Cl)c3[nH]2)c1Cl 586926309 JYZNHRHDBXPUOF-UHFFFAOYSA-N 390.679 4.476 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(Cl)cc2[nH]1 586924811 IZNYMYAGSZXTQY-UHFFFAOYSA-N 391.663 4.473 70 1 GIIF CCc1ccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1S(=O)(=O)Cl 586926652 CJEDYITUKIXLGY-UHFFFAOYSA-N 389.786 4.134 70 1 GIIF Cc1cccc(-c2cc3oc(=O)cc(C)c3cc2OS(=O)(=O)C(F)(F)F)c1 1772631795 PSYWSJGRKJKTDR-UHFFFAOYSA-N 398.358 4.305 70 1 GIIF C=CCCCCC[C@H](Cl)[C@@H](CC#CC#C[C@H](C=C)OC(C)=O)OC(C)=O 13903657 FWJJDWCNJORQOU-PCCBWWKXSA-N 378.896 4.177 70 1 GIIF biogenic O=S(=O)(F)c1ccc(Cl)c(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587177885 DWYCPFZUORGFSY-UHFFFAOYSA-N 380.615 4.243 70 1 GIIF CCCN(CCC)[C@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1 36187814 NTGAQVLGLOZGLW-LBPRGKRZSA-N 397.434 4.033 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(F)cc(Cl)c1S(=O)(=O)Cl 587916417 JXVBCLYOIFVDHF-UHFFFAOYSA-N 393.650 4.468 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(F)c(C)c2[nH]1 586925038 KXCOXDWMHRSDLB-UHFFFAOYSA-N 389.235 4.267 70 1 GIIF Cc1ncc([C@H](CNC(=O)c2cccc(Cl)c2Cl)C2CCOCC2)cn1 217373871 YUCWDLRQIHDFJE-MRXNPFEDSA-N 394.302 4.032 70 1 GIIF O=C(O)CCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CC[C@H]3O)[C@H](O)C[C@H]1Cl 137016377 DJFDILBLNQVKDN-HMPZBHLVSA-N 380.912 4.163 70 1 GIIF Cc1cnc(Cl)c2[nH]c(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc12 586927949 MMWRTCKQMSBMSS-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF Cc1cc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)ccc1S(=O)(=O)Cl 586928397 ZKLRUGPKTLBQRS-UHFFFAOYSA-N 399.781 4.356 70 1 GIIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587178246 XAARMCAONCTUND-UHFFFAOYSA-N 380.615 4.243 70 1 GIIF COc1cc2nc(-c3cc(S(=O)(=O)Cl)cc(C)c3Cl)[nH]c2cc1F 586926813 QNJWEZCOFGZGSU-UHFFFAOYSA-N 389.235 4.267 70 1 GIIF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1nc(C)c(S(=O)(=O)Cl)s1 963236135 XMTFKMTZNHJOAS-XIKOKIGWSA-N 398.981 4.299 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(Cl)sc1S(=O)(=O)Cl 587918443 RSYONYHMDFFTRY-UHFFFAOYSA-N 381.689 4.391 70 1 GIIF Cc1ccc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c2n1 586925632 HXNNAKCYHNOXPG-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF Cc1cc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)ccc1S(=O)(=O)Cl 586927756 JXXNIKYWEKQEER-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF CC(C)(C)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1 96929997 PEDHSFRLWMMRTQ-UHFFFAOYSA-N 385.447 4.292 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(C)c(C)cc2[nH]1 586925619 UGHDRKVXICCGSC-UHFFFAOYSA-N 385.272 4.436 70 1 GIIF Cc1cc(-c2nc3c(OC(F)(F)F)cccc3[nH]2)ccc1S(=O)(=O)Cl 586928018 NVKDRRKXKJMULF-UHFFFAOYSA-N 390.770 4.364 70 1 GIIF Cc1ccnc2[nH]c(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)nc12 586926056 LAJSEOXZDHEAJE-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2c(C)ccc(C)c2[nH]1 586925452 PPKLVQBNTJXEQZ-UHFFFAOYSA-N 385.272 4.436 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1S(=O)(=O)Cl 587918282 KGITXHSTWGABCG-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)Cl)c(F)cc1Cl 587915605 PZCODEKSQIEJRQ-UHFFFAOYSA-N 393.650 4.468 70 1 GIIF CCCN(CCC)[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C 36216565 MUVDWLPPMXZXRR-XJKSGUPXSA-N 393.471 4.455 70 1 GIIF CCc1ccc2nc(-c3cc(Cl)c(S(=O)(=O)Cl)cc3OC)[nH]c2c1 586925473 QOLCENZZRRRFIJ-UHFFFAOYSA-N 385.272 4.382 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)Cl)sc1Cl 587918565 WZIJYLLUPUYWFV-UHFFFAOYSA-N 381.689 4.391 70 1 GIIF CCCN(CCC)[C@@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1 36187812 NTGAQVLGLOZGLW-GFCCVEGCSA-N 397.434 4.033 70 1 GIIF O=[N+]([O-])c1cc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2cc1Cl 587178057 NTTXISWBPADUOB-UHFFFAOYSA-N 390.179 4.103 70 1 GIIF Cc1cnc(Cl)c2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc12 586927412 MMFVWVRKNYWIEK-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc(Cl)cnc3[nH]2)c1Cl 586927268 VTDYHTAPZISGRS-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1Cl 586926169 IHFRYXWQQRRIJA-UHFFFAOYSA-N 394.642 4.307 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1S(=O)(=O)Cl 587918360 OMGPXUPEGWFHDG-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(F)cc(F)c2[nH]1 586925586 TVDKYEXMFNTTJK-UHFFFAOYSA-N 393.198 4.098 70 1 GIIF C[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963110060 MLBPHDAKPPHGMS-VQIMIIECSA-N 379.884 4.037 70 1 GIIF Cc1cc(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)ccc1S(=O)(=O)Cl 586928005 NSGOGIHANJIBCV-UHFFFAOYSA-N 390.770 4.364 70 1 GIIF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1S(=O)(=O)Cl 587918449 RYPKPAZGNHTPEW-UHFFFAOYSA-N 385.268 4.075 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(F)c(S(=O)(=O)Cl)cc1Cl 587914836 DMUHCVQPCSQVNZ-UHFFFAOYSA-N 393.650 4.468 70 1 GIIF COc1cc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c2cc1Cl 586927959 MWWDXMDZSMRXKO-UHFFFAOYSA-N 391.663 4.473 70 1 GIIF CC(C)(CO)c1ccc([C@H]2[C@H](O)C[C@@H](Cl)[C@@H]2CCCCCCC(=O)O)cc1 137013238 IQEMGHAXYOTQHG-QEUVDIPISA-N 396.955 4.454 70 1 GIIF CC(C)(CO)c1ccc([C@H]2[C@H](O)C[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)cc1 137013191 QKCBLYQALCVPFG-QUUVRLJHSA-N 394.939 4.230 70 1 GIIF COC(=O)CCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CC[C@H]3O)[C@H](O)C[C@H]1Cl 137016276 MYYLZOGRCGVWSF-SXEONFLVSA-N 394.939 4.252 70 1 GIIF C[C@]1(c2ccc(S(=O)(=O)Cl)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963109837 MLBPHDAKPPHGMS-LPHOPBHVSA-N 379.884 4.037 70 1 GIIF C[C@]1(c2cccc(S(=O)(=O)Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587531195 JHGDQESNLCAOQR-HXUWFJFHSA-N 390.888 4.374 70 1 GIIF C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 217338442 NGALQDLKWWSXMK-AQVUWVJCSA-N 378.597 4.386 70 1 GIIF O=S(=O)(Cl)c1cc(-c2nc3ccc4ncccc4c3[nH]2)ccc1Cl 586926332 KNNVPXVQMPOGAA-UHFFFAOYSA-N 378.240 4.359 70 1 GIIF O=S(=O)(Cl)c1cc2c(cc1Cl)Cc1c-2nc2cccc3c2c1CC3 587216437 BNALYYZLORWSMF-UHFFFAOYSA-N 376.264 4.486 70 1 GIIF N#Cc1cccc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c12 586926738 UTNLKSAFRQAJKF-UHFFFAOYSA-N 386.647 4.336 70 1 GIIF CCc1ccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1S(=O)(=O)Cl 586927784 RMATZPBCSZJUKS-UHFFFAOYSA-N 389.786 4.134 70 1 GIIF CCc1ccc(-c2nc3cc(OC)c(Cl)cc3[nH]2)cc1S(=O)(=O)Cl 586927778 RJWPTEMGKFDTJD-UHFFFAOYSA-N 385.272 4.382 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(C(C)=O)cc2[nH]1 586924689 HGDZKOYZJCMRBF-UHFFFAOYSA-N 399.255 4.022 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(F)c(F)cc2[nH]1 586925502 RTBSKNYOSAZJTF-UHFFFAOYSA-N 393.198 4.098 70 1 GIIF Cc1cncc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c12 586926052 KYCSFZDVQPPPJM-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF Cc1cc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)ccc1S(=O)(=O)Cl 586928368 YOMASFYLGJHACF-UHFFFAOYSA-N 386.216 4.027 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cncc2cccc(S(=O)(=O)Cl)c12 587918462 SFIIYJVVWFQDDP-UHFFFAOYSA-N 392.263 4.224 70 1 GIIF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)Cl)cc1)CC2=O 587488229 PJVSCMKVCVJAIB-LJQANCHMSA-N 394.876 4.153 70 1 GIIF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC)(c2cccc(S(=O)(=O)F)c2)N1 962949332 LOVLYTKYYDHOHC-QVKFZJNVSA-N 386.492 4.404 70 1 GIIF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(S(=O)(=O)Cl)cc1)(C(C)C)O2 587407690 CEXHBXCFRBWOSK-LJQANCHMSA-N 393.892 4.021 70 1 GIIF Cc1cc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc2cc1[N+](=O)[O-] 586926437 AFQKDKYTRBGNON-UHFFFAOYSA-N 386.216 4.027 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc(Cl)ncc3[nH]2)c1Cl 586926688 OCPFSZQZVNAZCI-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF Cc1cc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc2cc1[N+](=O)[O-] 586927013 SVUMQHHVOGYXRP-UHFFFAOYSA-N 386.216 4.027 70 1 GIIF COc1cccc(C(=O)NC[C@H](CC2CC2)c2cnc(C(F)(F)F)nc2)c1C 217371422 QMCVZDMPWUCYFJ-AWEZNQCLSA-N 393.409 4.126 70 1 GIIF O=C1C[C@@H](c2ccc(S(=O)(=O)Cl)cc2)Oc2c1ccc1c2CCCC1 587530618 GBXJKZVDYJFXCJ-SFHVURJKSA-N 376.861 4.199 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(F)c1S(=O)(=O)Cl 587914622 FJYJLHRQDXQQTJ-UHFFFAOYSA-N 395.185 4.093 70 1 GIIF CC(=O)c1ccc2nc(-c3cc(S(=O)(=O)Cl)cc(C)c3Cl)[nH]c2c1 586929675 YHZXZKXWDJXMQI-UHFFFAOYSA-N 383.256 4.322 70 1 GIIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587177955 IVHFACADIMQDDR-UHFFFAOYSA-N 381.162 4.473 70 1 GIIF Cc1cc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)ccc1S(=O)(=O)Cl 586928332 XCVWVDNTOLKFLF-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF O=S(=O)(Cl)c1cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)ccc1Cl 586928017 WJXFNHYAIWTDEO-UHFFFAOYSA-N 396.177 4.225 70 1 GIIF O=S(=O)(Cl)c1ccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1Cl 586927659 IQMWDZGJGPTEFJ-UHFFFAOYSA-N 396.177 4.225 70 1 GIIF N#CC(C(=O)c1ccco1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 96929996 JWFWTPJWQIMMCZ-UHFFFAOYSA-N 395.398 4.152 70 1 GIIF O=S(=O)(Cl)c1cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)ccc1Cl 586926691 CZXLABQKAKQDMZ-UHFFFAOYSA-N 399.152 4.367 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(F)c(Cl)cc1S(=O)(=O)Cl 587915995 ZOCPIEYNDIGSDK-UHFFFAOYSA-N 393.650 4.468 70 1 GIIF Cc1cnc2[nH]c(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)nc2c1 586927275 WLHIYUWVVWTCGH-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc(F)c(F)c3[nH]2)c1Cl 586927130 VFUKQMIEYDDHRF-UHFFFAOYSA-N 377.199 4.397 70 1 GIIF C[C@@]1(c2cccc(S(=O)(=O)Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587531193 JHGDQESNLCAOQR-FQEVSTJZSA-N 390.888 4.374 70 1 GIIF COc1ccc(Cl)cc1C#Cc1c(Cl)cccc1S(=O)(=O)Cl 587918395 PTFHXXRWKJLSTM-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF CCc1ccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1S(=O)(=O)Cl 586926493 AMTHKQQMYLYCHQ-UHFFFAOYSA-N 390.679 4.422 70 1 GIIF C[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963109841 MLBPHDAKPPHGMS-QFBILLFUSA-N 379.884 4.037 70 1 GIIF COc1ccc(Cl)cc1C#Cc1c(F)c(F)cc(F)c1S(=O)(=O)Cl 587915131 JCOGTKYHCXIHBU-UHFFFAOYSA-N 395.185 4.093 70 1 GIIF CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2cnc3ccccc3n2)[C@@H]1C 218477188 UBUCZGCYZIJFBC-FUHWJXTLSA-N 390.487 4.134 70 1 GIIF Cc1nc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c3)ccc2s1 49802424 GXRHWBFQOVAGDT-UHFFFAOYSA-N 398.387 4.372 70 1 GIIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587178220 VTDWVCQLGLKAEK-UHFFFAOYSA-N 380.615 4.243 70 1 GIIF COc1ccc(F)c(C(=O)NCC2(c3ccc(F)nc3)CCC(F)(F)CC2)c1 217360581 UOJRITFSQJQLMV-UHFFFAOYSA-N 396.384 4.246 70 1 GIIF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](c2ccccc2)C(F)(F)F)n1 218478478 RJPUQNWYWITUJJ-UKRRQHHQSA-N 380.370 4.173 70 1 GIIF N#Cc1cc(Cl)c2[nH]c(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc2c1 586927997 NPMANSIANVFHCF-UHFFFAOYSA-N 386.647 4.336 70 1 GIIF COP(O)(OC)=C([N+]#N)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587103641 ZOARGXHUIIFGQV-UHFFFAOYSA-N 394.347 4.133 70 1 GIIF O=S(=O)(Cl)c1ccc([C@H]2c3ccsc3CCN2Cc2ccco2)cc1 962714156 QXFRUABGPDDPMT-SFHVURJKSA-N 393.917 4.416 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc(F)c(F)cc3[nH]2)c1Cl 586927545 ZVCCADNHPGDQHV-UHFFFAOYSA-N 377.199 4.397 70 1 GIIF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)F)c(C(F)(F)F)c1 587917987 XUXDAUPJBLRMHK-UHFFFAOYSA-N 392.757 4.425 70 1 GIIF CCOc1ccc(S(=O)(=O)Cl)cc1C#Cc1cc(Cl)ccc1OC 587918331 NFIHDOSUBLYZIY-UHFFFAOYSA-N 385.268 4.075 70 1 GIIF CCc1ccc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1S(=O)(=O)Cl 586928078 YAVLNIPMKYDZFC-UHFFFAOYSA-N 390.679 4.422 70 1 GIIF O=S(=O)(Cl)c1cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)ccc1Cl 586928127 ZPEMAYDFODVCDF-UHFFFAOYSA-N 381.162 4.228 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cc(F)cc(F)c3[nH]2)c1Cl 586927505 ZNSIWZOTOGHVKW-UHFFFAOYSA-N 377.199 4.397 70 1 GIIF CCc1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1S(=O)(=O)Cl 586926639 CBZKVMPZKYUYNI-UHFFFAOYSA-N 380.256 4.245 70 1 GIIF Cc1cc(-c2nc3c(Br)cccc3[nH]2)ccc1S(=O)(=O)Cl 586928189 QZGSTMNELZEMMB-UHFFFAOYSA-N 385.670 4.228 70 1 GIIF C[C@]1(c2ccc(S(=O)(=O)Cl)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963109832 MLBPHDAKPPHGMS-APWZRJJASA-N 379.884 4.037 70 1 GIIF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Cl)cc1Cl 587918189 FVGCENFUCSUUTP-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12 34801068 WWJQYDAINIQCOK-UHFFFAOYSA-N 392.443 4.061 70 1 GIIF O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3ccc(O)cc3[nH]2)c1Cl 586927463 YNENBSOILOYRAL-UHFFFAOYSA-N 377.636 4.170 70 1 GIIF N#Cc1cc(Cl)c2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc2c1 586928094 YMWFWAYZHSRQDR-UHFFFAOYSA-N 386.647 4.336 70 1 GIIF O=S(=O)(Cl)c1ccc(-c2nc3ccc4ncccc4c3[nH]2)cc1Cl 586928071 XWNAGCMHJNZYHP-UHFFFAOYSA-N 378.240 4.359 70 1 GIIF COc1cccc(C(=O)NC[C@@H](CC2CC2)c2cnc(C(F)(F)F)nc2)c1C 217371349 QMCVZDMPWUCYFJ-CQSZACIVSA-N 393.409 4.126 70 1 GIIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 587178019 MAOLTGOQZJTYKS-UHFFFAOYSA-N 382.697 4.098 70 1 GIIF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](c2ccccc2)C(F)(F)F)n1 218478422 RJPUQNWYWITUJJ-HIFRSBDPSA-N 380.370 4.173 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(C)c(F)cc2[nH]1 586924399 DFUWHVWYVLNWET-UHFFFAOYSA-N 389.235 4.267 70 1 GIIF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CC)(c2cccc(S(=O)(=O)F)c2)N1 962949336 LOVLYTKYYDHOHC-YCRPNKLZSA-N 386.492 4.404 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cccc(Cl)c2[nH]1 586925367 OZXKILYKAHUIIW-UHFFFAOYSA-N 391.663 4.473 70 1 GIIF O=S(=O)(Cl)c1ccc([C@@H]2c3ccsc3CCN2Cc2ccco2)cc1 962714148 QXFRUABGPDDPMT-GOSISDBHSA-N 393.917 4.416 70 1 GIIF COCc1ncc(Cc2cnc3ccc(O)cc3c2)c2cc(OC)c(OC)cc12 217376520 PWPCHMGVBLUUIA-UHFFFAOYSA-N 390.439 4.243 70 1 GIIF CCc1ccc(-c2nc3cccc(Br)c3[nH]2)cc1S(=O)(=O)Cl 586928060 XPSCCQLPXNYVAA-UHFFFAOYSA-N 399.697 4.482 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc(Cl)nc3[nH]2)c1Cl 586926789 QFGKGUDSIVANLQ-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF COc1ccc(Cl)cc1C#Cc1sc(S(=O)(=O)Cl)cc1Cl 587918101 AHOBSQFPSHIXFE-UHFFFAOYSA-N 381.689 4.391 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cc1S(=O)(=O)Cl 587915019 HQBUSFVODPPNTK-UHFFFAOYSA-N 393.650 4.468 70 1 GIIF Cc1ccc(-c2cc3oc(=O)cc(C)c3cc2OS(=O)(=O)C(F)(F)F)cc1 1772606990 UGMVZHPLUZDREC-UHFFFAOYSA-N 398.358 4.305 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cncc(Cl)c3[nH]2)c1Cl 586926185 IOLBGAUQJVCXKU-UHFFFAOYSA-N 376.652 4.168 70 1 GIIF CCCN(CCC)[C@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2[C@H]1C 36187777 KCQJHHZOOWJYBY-ZFWWWQNUSA-N 393.471 4.455 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)Cl)ccc1Cl 587918110 ATFXYMBQDZCGJU-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1S(=O)(=O)Cl 587918472 SUWXDTLRYSXVNJ-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)c1nc(C)c(S(=O)(=O)Cl)s1 963236127 XMTFKMTZNHJOAS-KPZWWZAWSA-N 398.981 4.299 70 1 GIIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 587178028 MHXPUPXHVUUWLC-UHFFFAOYSA-N 394.733 4.440 70 1 GIIF O=C(O)CCC/C=C\C[C@@H]1[C@@H](c2ccc(C3(O)CCC3)cc2)[C@H](O)C[C@H]1Cl 137013078 SEKQEASNUGOUOU-OGYBNYPZSA-N 392.923 4.331 70 1 GIIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cccc(Br)c3[nH]2)c1 587178260 XWMVTCOJNTZWJZ-UHFFFAOYSA-N 389.633 4.304 70 1 GIIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccc(Br)cc3[nH]2)c1 587178297 ZVHUMMXRXVDRKJ-UHFFFAOYSA-N 389.633 4.304 70 1 GIIF COc1ccc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c2c1 586927445 YFLYBUSTYJJKGV-UHFFFAOYSA-N 391.663 4.473 70 1 GIIF CCc1ccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1S(=O)(=O)Cl 586928088 YIVXKLQFDRKISU-UHFFFAOYSA-N 390.679 4.422 70 1 GIIF CCc1ccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1S(=O)(=O)Cl 586926625 BYJTVOFZMIUTCK-UHFFFAOYSA-N 392.761 4.276 70 1 GIIF CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2cnc3ccccc3n2)[C@H]1C 218509370 UBUCZGCYZIJFBC-SJLPKXTDSA-N 390.487 4.134 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1Cl 586929548 VIHOGVGKSUAMLN-UHFFFAOYSA-N 386.216 4.027 70 1 GIIF O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cccc(O)c3[nH]2)c1Cl 586926241 OWVPMMNYOCPBMT-UHFFFAOYSA-N 377.636 4.170 70 1 GIIF C[C@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 217338358 NGALQDLKWWSXMK-GIUCRWJMSA-N 378.597 4.386 70 1 GIIF O=C(NCC1(c2ccc(F)nc2)CCC(F)(F)CC1)c1cc(F)ccc1F 217360783 QHQDQDLSKSNOLG-UHFFFAOYSA-N 384.348 4.376 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1CS(=O)(=O)Cl 587918285 KLTCWTNEKHUHIX-UHFFFAOYSA-N 389.687 4.470 70 1 GIIF O=C1C[C@H](c2ccc(S(=O)(=O)Cl)cc2)Oc2c1ccc1c2CCCC1 587530613 GBXJKZVDYJFXCJ-GOSISDBHSA-N 376.861 4.199 70 1 GIIF COc1cccc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c12 586927300 WPABGXPNLBMNRZ-UHFFFAOYSA-N 391.663 4.473 70 1 GIIF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(S(=O)(=O)Cl)c1)CC2=O 587488815 RCQHWNJYUPYMLT-IBGZPJMESA-N 394.876 4.153 70 1 GIIF C=CCCCCC[C@H](Cl)[C@H](CC#CC#C[C@@H](C=C)OC(C)=O)OC(C)=O 13903659 FWJJDWCNJORQOU-HKBOAZHASA-N 378.896 4.177 70 1 GIIF biogenic C[C@]1(c2ccc(S(=O)(=O)Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532833 PUFGSPWRJPQSKP-HXUWFJFHSA-N 390.888 4.374 70 1 GIIF CCc1ccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1S(=O)(=O)Cl 586926901 GZRBBHHZMRPUBY-UHFFFAOYSA-N 390.679 4.422 70 1 GIIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587178293 ZNHDANSRRIJRAP-UHFFFAOYSA-N 380.615 4.243 70 1 GIIF Cc1cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)ccc1S(=O)(=O)Cl 586927247 DZGBFAZUJUUABX-UHFFFAOYSA-N 378.734 4.022 70 1 GIIF O=S(=O)(Cl)c1ccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)cc1Cl 586927957 MVAAKLHSSIURAY-UHFFFAOYSA-N 381.162 4.228 70 1 GIIF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(S(=O)(=O)Cl)cc1)(C(C)C)O2 587407689 CEXHBXCFRBWOSK-IBGZPJMESA-N 393.892 4.021 70 1 GIIF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)Cl)cc1)CC2=O 587488224 PJVSCMKVCVJAIB-IBGZPJMESA-N 394.876 4.153 70 1 GIIF O=S(=O)(Cl)c1ccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1Cl 586926826 ALPBBRNWVGFGIL-UHFFFAOYSA-N 399.152 4.367 70 1 GIIF N#Cc1ccc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c2c1 586926445 PFYFQNLJRKJCFV-UHFFFAOYSA-N 386.647 4.336 70 1 GIIF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)Cl)c1Cl 587918601 YWQBXJZDEVJKBN-UHFFFAOYSA-N 375.660 4.329 70 1 GIIF COc1cc2nc(-c3cc(S(=O)(=O)Cl)cc(C)c3Cl)[nH]c2cc1C 586926356 KRKRKPYJPPZHCX-UHFFFAOYSA-N 385.272 4.436 70 1 GIIF COc1cccc(C(=O)NCC2(c3ccc(F)nc3)CCC(F)(F)CC2)c1F 217360478 ZQUZAKSVTCCYOG-UHFFFAOYSA-N 396.384 4.246 70 1 GIIF OB1OCc2ccc(-n3cc(Sc4ccc(F)cc4)c4ccccc43)cc21 198433720 SHTYIVDYFAJEKX-UHFFFAOYSA-N 375.233 4.139 70 1 GIIF COC(=O)CCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CC[C@@H]3O)[C@H](O)C[C@H]1Cl 137016240 MYYLZOGRCGVWSF-DNVBULBTSA-N 394.939 4.252 70 1 GIIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(F)c(F)c2[nH]1 586924872 KCWMMXPZADLTQP-UHFFFAOYSA-N 393.198 4.098 70 1 GIIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)c1Cl 586929731 ZMBCHMDCLQLDLS-UHFFFAOYSA-N 386.216 4.027 70 1 GIIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 587177986 KOERKSDLVDEBDX-UHFFFAOYSA-N 394.733 4.440 70 1 GIIF O=S(=O)(Cl)c1cc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)ccc1Cl 586926777 FLHXVCZBICVZHQ-UHFFFAOYSA-N 396.177 4.225 70 1 GIIF