smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Cl)o1 587918361 OPAJTEUVQGBQPK-UHFFFAOYSA-N 331.176 3.269 70 1 EGIF CCCN1CC[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1 36187782 MVBKJLXZIXBXKY-LBPRGKRZSA-N 337.363 3.114 70 1 EGIF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1[C@@H]1C[C@@H]1C(=O)C3 217083305 QOSLLECBPOIMAL-DCUZGVIYSA-N 337.463 3.199 70 1 EGIF COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)Cl)c1 587918511 UYIXEWQBLRZNES-UHFFFAOYSA-N 342.203 3.071 70 1 EGIF O=C(c1ccc(S(=O)(=O)F)cc1)c1coc2cc([N+](=O)[O-])ccc12 587280074 IICFSOMPLNPQMW-UHFFFAOYSA-N 349.295 3.230 70 1 EGIF O=S(=O)(Cl)c1ccc(-c2nc3cccnc3[nH]2)cc1Cl 586926612 BQZWBLRDFIOKDV-UHFFFAOYSA-N 328.180 3.206 70 1 EGIF O=C(N[C@H]1CN2CCC1CC2)c1cc2c(-c3ccccc3)cccn2c1 218633445 MWXCHPFSGYCJLX-FQEVSTJZSA-N 345.446 3.430 70 1 EGIF Cc1cc(-c2nc3cc4[nH]ncc4cc3[nH]2)ccc1S(=O)(=O)Cl 586927499 FTZBRXKBBVLVTG-UHFFFAOYSA-N 346.799 3.342 70 1 EGIF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Cl)nc1 587918327 NDYGEKVUZFPMKH-UHFFFAOYSA-N 342.203 3.071 70 1 EGIF CCc1ccc(-c2nc3cccc(O)c3[nH]2)cc1S(=O)(=O)Cl 586926770 FELJZGZTNKQWHP-UHFFFAOYSA-N 336.800 3.425 70 1 EGIF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)F)cc1)O2 587386379 JNKBUAPIDUUCHC-KRWDZBQOSA-N 349.383 3.116 70 1 EGIF N#Cc1ccc2c(C(=O)c3ccc(S(=O)(=O)F)cc3)coc2c1 587277715 DJIRTTHBYVKXTL-UHFFFAOYSA-N 329.308 3.194 70 1 EGIF CCc1ccc(-c2nc3ccc(C)nc3[nH]2)cc1S(=O)(=O)Cl 586927802 RYGMEPXNAOVZLG-UHFFFAOYSA-N 335.816 3.423 70 1 EGIF O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(-c3ccccc3)ccn2c1 218633548 LAXUICOGVSSPJL-NRFANRHFSA-N 345.446 3.430 70 1 EGIF Nc1cnc(-c2ccc(-c3cccnc3N3CCCC3=O)cc2F)cn1 218629325 XUISTZCEIDFMLC-UHFFFAOYSA-N 349.369 3.054 70 1 EGIF N#Cc1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2c1 587178146 RVQCZEWRPXWCJI-UHFFFAOYSA-N 335.747 3.413 70 1 EGIF O=S(=O)(Cl)c1ccc(NC(=S)Nc2ccccc2)cc1 96932771 OXAGYQXPUYZYEU-UHFFFAOYSA-N 326.830 3.423 70 1 EGIF O=S(=O)(ON=C(C=Cc1ccccc1)C(F)(F)F)C(F)(F)F 2356304553 PJYWTUVVNFVDJN-UHFFFAOYSA-N 347.236 3.484 70 1 EGIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cccc(O)c3[nH]2)c1 587181107 SDMLGYZGMVUIAT-UHFFFAOYSA-N 326.736 3.247 70 1 EGIF COc1ccc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc2c1 586928371 YSROKMJXNIHIRM-UHFFFAOYSA-N 336.800 3.474 70 1 EGIF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Cl)cn1 587918614 ZLWKTGTYAFTWMI-UHFFFAOYSA-N 342.203 3.071 70 1 EGIF O=S(=O)(Cl)c1cc(-c2nc3cccnc3[nH]2)ccc1Cl 586926075 GHOIJRUPAGOKFE-UHFFFAOYSA-N 328.180 3.206 70 1 EGIF CCc1ccc(-c2nc3cncc(C)c3[nH]2)cc1S(=O)(=O)Cl 586927971 UZSOBKAVNQZBTK-UHFFFAOYSA-N 335.816 3.423 70 1 EGIF COc1cccc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc12 586928399 ZLJLQVHGOGGYEV-UHFFFAOYSA-N 336.800 3.474 70 1 EGIF Cc1cc(-c2nc3c(C#N)cccc3[nH]2)ccc1S(=O)(=O)Cl 586927849 LBPYGCCREWVCES-UHFFFAOYSA-N 331.784 3.338 70 1 EGIF CCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1 36187792 JMGZFNUKIOOZSN-GFCCVEGCSA-N 337.363 3.114 70 1 EGIF CCc1ccc(-c2nc3ccc(O)cc3[nH]2)cc1S(=O)(=O)Cl 586927515 OEMQDVILEGTHFB-UHFFFAOYSA-N 336.800 3.425 70 1 EGIF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)Cl)n1 587918125 BPMJFINOQZHBDU-UHFFFAOYSA-N 342.203 3.071 70 1 EGIF CCCN1CC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1 36187783 MVBKJLXZIXBXKY-GFCCVEGCSA-N 337.363 3.114 70 1 EGIF O=S(=O)(Cl)c1cc(-c2nc3cc(F)cnc3[nH]2)ccc1Cl 586926414 AAJFVYFZONXXJK-UHFFFAOYSA-N 346.170 3.345 70 1 EGIF CC1(C)[C@@H](Br)CC[C@]2(C)O[C@H]3CO[C@@H](O)C3=CC[C@@H]12 35930168 VWPMNNGYNDUDNN-BAYHKCFCSA-N 331.250 3.009 70 1 EGIF biogenic Cc1cncc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12 587180779 LTCDWBAKROELOX-UHFFFAOYSA-N 325.752 3.245 70 1 EGIF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(O)cc2)n1 218478306 OABBAWSEQBHGDN-SWLSCSKDSA-N 342.399 3.337 70 1 EGIF O=S(=O)(Cl)c1ccc(NC(=S)NCc2ccccc2)cc1 96932770 XOSXDPRDKAQVLR-UHFFFAOYSA-N 340.857 3.101 70 1 EGIF Cc1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2n1 587180046 DXRPFIFHHXFAIZ-UHFFFAOYSA-N 325.752 3.245 70 1 EGIF O=S(=O)(Cl)c1ccc(-c2nc3cnccc3[nH]2)cc1Cl 586928070 XVXUBAHRSKXYPJ-UHFFFAOYSA-N 328.180 3.206 70 1 EGIF CCc1ccc(-c2nc3cc(F)cnc3[nH]2)cc1S(=O)(=O)Cl 586926767 FBSBDEPKLVFKDD-UHFFFAOYSA-N 339.779 3.254 70 1 EGIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccc(O)cc3[nH]2)c1 587180053 FCCQRKQCEXCFIN-UHFFFAOYSA-N 326.736 3.247 70 1 EGIF Cc1cc2nc(-c3ccc(S(=O)(=O)Cl)c(C)c3)[nH]c2c(C)n1 586928343 XXQKSVOEEFPAON-UHFFFAOYSA-N 335.816 3.478 70 1 EGIF Cc1ccnc2[nH]c(-c3cc(S(=O)(=O)F)ccc3Cl)nc12 587181346 WUIYNLAILKMYCN-UHFFFAOYSA-N 325.752 3.245 70 1 EGIF CCc1ccc(-c2nc3c(C)ccnc3[nH]2)cc1S(=O)(=O)Cl 586927961 UNSDIDTVKLKLOK-UHFFFAOYSA-N 335.816 3.423 70 1 EGIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cc(F)cnc3[nH]2)c1 587177813 ARYCPQWAKZJIQE-UHFFFAOYSA-N 329.715 3.076 70 1 EGIF Cc1nccc2[nH]c(-c3cc(S(=O)(=O)F)ccc3Cl)nc12 587180795 MUEBAMNNARGFLL-UHFFFAOYSA-N 325.752 3.245 70 1 EGIF Cc1cnc2[nH]c(-c3cc(S(=O)(=O)F)ccc3Cl)nc2c1 587181451 ZGKCSUYYANUGGO-UHFFFAOYSA-N 325.752 3.245 70 1 EGIF N#Cc1ccc2c(C(=O)c3cccc(S(=O)(=O)Cl)c3)coc2c1 587278941 BQAOFIFKGMATOJ-UHFFFAOYSA-N 345.763 3.463 70 1 EGIF CCc1ccc(-c2nc3cc(C)cnc3[nH]2)cc1S(=O)(=O)Cl 586926657 CKWBSDUEEPGWCH-UHFFFAOYSA-N 335.816 3.423 70 1 EGIF Cc1cc(-c2nc3cc(C#N)ccc3[nH]2)ccc1S(=O)(=O)Cl 586928053 ORZLPWWDPKFLPS-UHFFFAOYSA-N 331.784 3.338 70 1 EGIF OB1OCc2ccc(Oc3cccc(OCc4ccccc4)c3)cc21 170140441 CLWFJUVBEYCVES-UHFFFAOYSA-N 332.164 3.276 70 1 EGIF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1[C@H]1C[C@@H]1C(=O)C3 217083337 QOSLLECBPOIMAL-CLOMZQOJSA-N 337.463 3.199 70 1 EGIF O=S(=O)(Cl)c1cc(-c2nc3cnccc3[nH]2)ccc1Cl 586927507 ZOVWPNVNCZDPTP-UHFFFAOYSA-N 328.180 3.206 70 1 EGIF O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccccc3)cn2c1 218633353 CBTKHKXKHBJRKB-NRFANRHFSA-N 345.446 3.430 70 1 EGIF O=S(=O)(Cl)c1ccc(-c2nc3cc(F)cnc3[nH]2)cc1Cl 586928260 SOHMZZQFTOBJFP-UHFFFAOYSA-N 346.170 3.345 70 1 EGIF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)F)cc1)O2 587386391 JNKBUAPIDUUCHC-QGZVFWFLSA-N 349.383 3.116 70 1 EGIF CCc1ccc(-c2nc3c(C)nccc3[nH]2)cc1S(=O)(=O)Cl 586927609 PAHSAQPJHONBOL-UHFFFAOYSA-N 335.816 3.423 70 1 EGIF N#Cc1cccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12 587181200 VROZAXLQKMQGBM-UHFFFAOYSA-N 335.747 3.413 70 1 EGIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccc(CO)cc3[nH]2)c1 587181228 WBTXNXPFDLSQJP-UHFFFAOYSA-N 340.763 3.034 70 1 EGIF