smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N=c1[nH]cc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)nc-2[nH]1 587180343 HRKZVBABGWIURN-UHFFFAOYSA-N 327.728 1.696 70 1 EDIF O=C(c1ccc(Oc2ccc3c(c2)COB3O)cc1)N1CCOCC1 195111194 LDKHXGIHIBYPGK-UHFFFAOYSA-N 339.156 1.169 70 1 EDIF Nc1nc(O)c2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2n1 587179918 BMPIJOKLSAECES-UHFFFAOYSA-N 343.727 1.619 70 1 EDIF O=C(NCc1ccccc1)c1cccn1-c1ccc2c(c1)B(O)OC2 221692964 WGJTWIPNIICJFA-UHFFFAOYSA-N 332.168 1.625 70 1 EDIF COc1cc(OC)cc(C(=O)On2nnc3ccc(OC)cc32)c1 64559097 KQUJLSQEOAMCOG-UHFFFAOYSA-N 329.312 1.726 70 1 EDIF C[N+]1([SiH3])CCN(C[C@@](O)(c2ccccc2)C2CCCCC2)CC1 169906263 NPNXPJMTHYXCHW-LJQANCHMSA-N 333.572 1.497 70 1 EDIF COc1cc(C(=O)On2nnc3ccccc32)cc(OC)c1OC 64550066 PJIKVVCQXLHJHV-UHFFFAOYSA-N 329.312 1.726 70 1 EDIF NC1=N[C@@]2(CO1)c1cc(Br)ccc1OC[C@@]21CCCO1 218007033 XPMGWHVEGYGUIQ-KBPBESRZSA-N 339.189 1.931 70 1 EDIF CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@@H](N)Cc1ccccc1 95565796 CJASTCJNFIKMMS-KBPBESRZSA-N 330.425 1.387 70 1 EDIF COc1ccc(NC(=O)CNC(=O)COc2ccc(F)cc2)cc1 217493596 IRRCDPPKFXWFPU-UHFFFAOYSA-N 332.331 1.968 70 1 EDIF N=c1[nH]cc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc-2[nH]1 586927405 MLFRNTZPWFSIOS-UHFFFAOYSA-N 344.183 1.965 70 1 EDIF O=S(=O)(Cl)c1ccc2c(c1)-c1nc3nc(O)nc(O)c3cc1C2 587563044 PHDXVBKBYZJQSR-UHFFFAOYSA-N 349.755 1.935 70 1 EDIF O=C(NCCc1ccccc1)c1cccn1-c1ccc2c(c1)B(O)OC2 221693080 JBCDMZFLCFZJIR-UHFFFAOYSA-N 346.195 1.668 70 1 EDIF C[C@@H](C(=O)N(C)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 43587268 DCKAFJTYIZNTII-SSDOTTSWSA-N 327.280 1.866 70 1 EDIF CN(C)S(=O)(=O)c1cc(/C=C/S(=O)(=O)F)ccc1Cl 1857545911 BQYUTMDEPMPLEA-AATRIKPKSA-N 327.786 1.860 70 1 EDIF NC1=N[C@@]2(CO1)c1cc(Br)ccc1OCC21COC1 218010897 LUQRVIKCMJFRLZ-ZDUSSCGKSA-N 325.162 1.398 70 1 EDIF CN(C)S(=O)(=O)c1cc(CCS(=O)(=O)F)ccc1Cl 1857597499 QEVKEOBBBAHZIR-UHFFFAOYSA-N 329.802 1.432 70 1 EDIF NC1=N[C@]2(CO1)c1cc(Br)ccc1OC[C@]21CCCO1 218006965 XPMGWHVEGYGUIQ-ZIAGYGMSSA-N 339.189 1.931 70 1 EDIF NC1=N[C@]2(CO1)c1cc(Br)ccc1OC[C@@]21CCCO1 218007122 XPMGWHVEGYGUIQ-UONOGXRCSA-N 339.189 1.931 70 1 EDIF O[C@@H]1N=C(Cc2ccccc2)P(O)(O)=C(Cc2ccccc2)N1 169721477 FPGKJUNPUVWTHI-KRWDZBQOSA-N 330.324 1.712 70 1 EDIF Cc1cc(N2C[C@@H](C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl 1857541280 ZGAMYSVQDGMDNG-VIFPVBQESA-N 331.777 1.668 70 1 EDIF COc1ccc([Si@H](C)c2cc(OC)c(OC)c(OC)c2)cc1O 1857742665 BEKCYMHSAKFALG-QHCPKHFHSA-N 334.444 1.398 70 1 EDIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3c(O)nc(O)nc3[nH]2)c1 587180516 KAWFRRVOBOGNDY-UHFFFAOYSA-N 344.711 1.743 70 1 EDIF Cc1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1S(=O)(=O)Cl 586928261 SQWCTOCQKKXDKI-UHFFFAOYSA-N 340.748 1.667 70 1 EDIF COc1ccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc1 221694433 ADSLXYUXHKDQPB-UHFFFAOYSA-N 333.152 1.935 70 1 EDIF O=C(COc1ccc(O)cc1)NCC(=O)Nc1c(F)cccc1F 217495483 ZNOBROLQJVEGFV-UHFFFAOYSA-N 336.294 1.804 70 1 EDIF NC1=N[C@]2(CO1)c1cc(Br)ccc1OCC21COC1 218010976 LUQRVIKCMJFRLZ-CYBMUJFWSA-N 325.162 1.398 70 1 EDIF CCC(CC)O[C@@H]1C=C([B-](F)(F)F)C[C@H](NC(=N)N)[C@H]1NC(C)=O 1857552095 CRMYSJIGDWVNKL-YNEHKIRRSA-N 349.186 1.633 70 1 EDIF Cc1cc(-c2nc3c(O)nc(N)nc3[nH]2)ccc1S(=O)(=O)Cl 586928156 QJXLTMLFLBKVCQ-UHFFFAOYSA-N 339.764 1.544 70 1 EDIF COc1ccc2c(c1)[C@@]1(CCO)CCN(CC3CC3)[C@H](C2)[C@@H]1CO 218685867 WUBLUTNSXRVRLL-ZCNNSNEGSA-N 331.456 1.964 70 1 EDIF COc1ccc([Si@@H](C)c2cc(OC)c(OC)c(OC)c2)cc1O 1857742664 BEKCYMHSAKFALG-HSZRJFAPSA-N 334.444 1.398 70 1 EDIF COc1ccc2c(c1)[C@@]1(CC(N)=O)CCN(CC3CC3)[C@H](C2)[C@@H]1CO 218685944 OILWGVPRTMIIFX-NSHGMRRFSA-N 344.455 1.457 70 1 EDIF OB1OCc2ccc(Oc3cccc(CN4CCOCC4)c3)cc21 205712462 LKHYUYXCWBLYEK-UHFFFAOYSA-N 325.173 1.529 70 1 EDIF N=c1[nH]c(=N)c2c(OCc3ccc(S(=O)(=O)F)cc3)cccc2[nH]1 1857565272 WGAWEZLNDVDEJN-UHFFFAOYSA-N 348.359 1.692 70 1 EDIF O[C@H]1N=C(Cc2ccccc2)P(O)(O)=C(Cc2ccccc2)N1 169721478 FPGKJUNPUVWTHI-QGZVFWFLSA-N 330.324 1.712 70 1 EDIF Nc1ncnc2[nH]c(-c3cc(S(=O)(=O)F)ccc3Cl)nc12 587180337 HOUASDPMMXMINK-UHFFFAOYSA-N 327.728 1.914 70 1 EDIF CN(C)S(=O)(=O)c1cc(CCCS(=O)(=O)F)ccc1Cl 1857534784 KIZQMEKABNCUBH-UHFFFAOYSA-N 343.829 1.822 70 1 EDIF NC1=N[C@@]2(CO1)c1cc(Br)ccc1OC[C@]21CCCO1 218006886 XPMGWHVEGYGUIQ-KGLIPLIRSA-N 339.189 1.931 70 1 EDIF CCc1ccc(-c2nc3c[nH]c(=N)[nH]c-3n2)cc1S(=O)(=O)Cl 586928113 ZEHYUJQCNNJCSW-UHFFFAOYSA-N 337.792 1.874 70 1 EDIF N=c1cc(OCCCNCc2ccc(S(=O)(=O)F)cc2)cc[nH]1 1857647435 ACXPNANZFJLCTM-UHFFFAOYSA-N 339.392 1.711 70 1 EDIF Cc1cc(N2C[C@H](C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl 1857541279 ZGAMYSVQDGMDNG-SECBINFHSA-N 331.777 1.668 70 1 EDIF C[N+]1([SiH3])CCN(C[C@](O)(c2ccccc2)C2CCCCC2)CC1 169906267 NPNXPJMTHYXCHW-IBGZPJMESA-N 333.572 1.497 70 1 EDIF COc1ccc([SiH](C)c2cc(OC)c(OC)c(OC)c2)cc1O 299846970 BEKCYMHSAKFALG-UHFFFAOYSA-N 334.444 1.398 70 1 EDIF CN1CCN(Cc2cccc(Oc3ccc4c(c3)B(O)OC4)c2)CC1 205712493 UOOPOOPWINALOP-UHFFFAOYSA-N 338.216 1.444 70 1 EDIF CONC(=O)[C@H](C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 43587271 FXUWZWCVZRUUJZ-SSDOTTSWSA-N 327.280 1.696 70 1 EDIF N=c1[nH]cc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc-2[nH]1 586927246 VODZLRAAMUJHAH-UHFFFAOYSA-N 344.183 1.965 70 1 EDIF COc1ccccc1C(=O)c1ccn(-c2ccc3c(c2)B(O)OC3)c1 221694511 ULIVRZVXJOHBLX-UHFFFAOYSA-N 333.152 1.935 70 1 EDIF N=c1cc(OCCNCc2ccc(S(=O)(=O)F)cc2)cc[nH]1 1857758040 OJWQOESXUVIZMC-UHFFFAOYSA-N 325.365 1.321 70 1 EDIF COc1ccc(Cl)cc1C#Cc1nnn(C)c1S(=O)(=O)Cl 587918109 ASINZJBMVSUBMO-UHFFFAOYSA-N 346.195 1.804 70 1 EDIF