smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)c1sccc1S(=O)(=O)NNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F	8618166	UQQPYEUTTNWEHZ-UHFFFAOYSA-N	508.887	3.016	50	30	KGGC	
O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)NNS(=O)(=O)c1ccc(Cl)cc1	3045749	BZVAYEZIUCOBJJ-UHFFFAOYSA-N	532.427	3.177	50	30	KGGC	
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@H]3CO)cc2OC)ccc1O	85877541	UYNCCRHOWNHDMT-AAKGQFJMSA-N	582.602	3.322	50	30	KGGC	in-vitro
CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)/C(C#N)=C/c1cc2ccc(N3CCC3)cc2oc1=O	1774020925	KONFPSFIQNBJKL-DEDYPNTBSA-N	523.586	3.422	50	30	KGGC	
CC(=O)Nc1ccn([C@@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)c(=O)n1	2265385688	DQGHXFWTOQROJQ-BDKRGJGYSA-N	527.767	3.416	50	30	KGGC	
CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNS(=O)(=O)c1ccccc1Cl	2149010	FDUFUMYTLNUFKP-HNNXBMFYSA-N	509.959	3.220	50	30	KGGC	
CC(C)n1cc(-c2nc(C(=O)NNS(=O)(=O)c3ccc(Cl)s3)cs2)c(=O)n(Cc2ccccc2)c1=O	3180929	UDVQDRPVPOXCAU-UHFFFAOYSA-N	566.086	3.101	50	30	KGGC	
Cc1cn([C@@H]2O[C@H](OC[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	223444597	QMXWSPAJMJUGSF-GHCZAOPSSA-N	589.860	3.054	50	30	KGGC	
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@@H]3CO)cc2OC)ccc1O	257560288	UYNCCRHOWNHDMT-ZPCGYRGOSA-N	582.602	3.322	50	30	KGGC	in-vitro
CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1	2149014	JFISQXONTBKGLA-INIZCTEOSA-N	509.959	3.220	50	30	KGGC	
CC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@@]2(O)C#N)c(=O)n1	198010969	MCNAZJHKAHDDDB-YJRNTSOCSA-N	552.777	3.310	50	30	KGGC	
CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(CN3CCN(CCO[Si](C)(C)C(C)(C)C)CC3)ccc21	201301186	OTJJVYYKCIQDDH-UHFFFAOYSA-N	517.552	3.244	50	30	KGGC	
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@@H]3CO)cc2OC)ccc1O	257560287	UYNCCRHOWNHDMT-HHSVZCDUSA-N	582.602	3.322	50	30	KGGC	in-vitro
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N	195758719	GEWVLOQCXLNTOR-YCMMZOLNSA-N	574.849	3.034	50	30	KGGC	
CC1(C)O[C@@H]2[C@H](O1)[C@]1(COC(C)(C)O1)[C@@H]1O[C@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]2O	2265351915	NEXGSDFKTUMERN-NFOJTUOTSA-N	540.729	3.117	50	30	KGGC	
C=CCO[P@](=O)(OCCC#N)O[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(=O)nc(/N=C/N(C)C)[nH]c32)[C@@H]1O[Si](C)(C)C(C)(C)C	195892152	NOJIJRBENLXFTN-DWZYBRAXSA-N	625.696	3.247	50	30	KGGC	
CC(C)C(=O)Nc1nc(O)c2ncn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[P@@](=O)(OCCC#N)O[C@H]4C[C@H](n5cnc(/N=C/N(C)C)nc5=O)O[C@@H]4CO)O3)c2n1	1774020928	PAJDSGQXSSREER-WRXVMJIGSA-N	849.916	3.398	50	30	KGGC	
COc1ccc(OC)c(C(=O)NNC(=O)[C@@H](C)n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1	1044913	MKXGCQQEHOCXPF-SNVBAGLBSA-N	532.401	3.417	50	30	KGGC	
CC(C)C(=O)Nc1nc(O)c2ncn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[P@](=O)(OCCC#N)O[C@H]4C[C@H](n5cnc(/N=C/N(C)C)nc5=O)O[C@@H]4CO)O3)c2n1	1774020929	PAJDSGQXSSREER-ZBEZUZLWSA-N	849.916	3.398	50	30	KGGC	
O=C(/C=C/c1cccs1)NC(=S)NNC(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2146144	BLEAHJWEUQJWPD-ONEGZZNKSA-N	549.482	3.175	50	30	KGGC	
O=C(OCCOCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1	215931847	NRVIBWIRPCJMFG-UHFFFAOYSA-N	524.435	3.284	50	30	KGGC	
CC(C)n1cc(-c2nc(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3)cs2)c(=O)n(Cc2ccccc2)c1=O	3180926	JSHGBUJRBISURM-UHFFFAOYSA-N	560.057	3.039	50	30	KGGC	
CCS(=O)(=O)[C@@H](Cc1cc([N+](=O)[O-])ccc1OC(=O)O)/N=C(\CO)SCc1ccc(OC)cc1	100100593	SYMLAMUBKJDLQY-XXBRTLJISA-N	512.562	3.288	50	30	KGGC	
CC(C)(C)OC(=O)NNc1ccc(C(=O)NCCOCCOCCNC(=O)O[C@@H]2C/C=C/CCCC2)cn1	2265352363	VJMKVWJEZHDLRO-GZNAHNRGSA-N	535.642	3.311	50	30	KGGC	
FC(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H](I)[Si]12OCCN(CCO1)CCO2	195790554	ATTJAAXCEFIJKN-QMMMGPOBSA-N	529.238	3.208	50	30	KGGC	
FC(F)C(F)(F)C(F)(F)C(F)(F)C[C@H](I)[Si]12OCCN(CCO1)CCO2	195790555	ATTJAAXCEFIJKN-MRVPVSSYSA-N	529.238	3.208	50	30	KGGC	
CSCC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNS(=O)(=O)c1ccccc1Cl	2149011	FDUFUMYTLNUFKP-OAHLLOKOSA-N	509.959	3.220	50	30	KGGC	
COc1ccc(OC)c(C(=O)NNC(=O)[C@H](C)n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1	1044912	MKXGCQQEHOCXPF-JTQLQIEISA-N	532.401	3.417	50	30	KGGC	
O=c1c(OCCCO)c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCCCO)cnn1-c1cccc(F)c1	2265385349	MHDWBPRTEIYKKX-UHFFFAOYSA-N	590.630	3.378	50	30	KGGC	
COC(=O)SSC[C@H](NC(=O)COc1cccc(C2(C(F)(F)F)N=N2)c1)C(=O)N[C@@H](C(=O)O)C(C)C	141362762	VLWRQHUSMOIPSC-DZGCQCFKSA-N	552.553	3.104	50	30	KGGC	
CC(C)n1cc(-c2nc(C(=O)NNC(=O)c3ccccc3Cl)cs2)c(=O)n(Cc2ccccc2)c1=O	1039352	JWMJJXLXJXMLGP-UHFFFAOYSA-N	524.002	3.491	50	30	KGGC	
CCS(=O)(=O)[C@H](Cc1cc([N+](=O)[O-])ccc1OC(=O)O)/N=C(\CO)SCc1ccc(OC)cc1	100100596	SYMLAMUBKJDLQY-QWODIWHTSA-N	512.562	3.288	50	30	KGGC	
COc1ccc(SCCC(=O)NNS(=O)(=O)c2ccc(CNC(=O)c3ccccc3)s2)cc1	12340523	WVPWFSAOBLUYEX-UHFFFAOYSA-N	505.643	3.179	50	30	KGGC	
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@H]3CO)cc2OC)ccc1O	28636711	UYNCCRHOWNHDMT-QZIKIWIQSA-N	582.602	3.322	50	30	KGGC	in-vitro
CC(=O)OC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12	2265351740	JWEFOCHYPQRNJL-UFRCDJMRSA-N	535.666	3.420	50	30	KGGC	
Nc1c(OS(=O)(=O)O)cc(Nc2ccc(NC(=O)CCl)cc2)c2c1C(=O)c1ccccc1C2=O	31705636	KSZVAYRGDXMMDV-UHFFFAOYSA-N	501.904	3.147	50	30	KGGC	
CC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@]2(O)C#N)c(=O)n1	198010960	MCNAZJHKAHDDDB-VDEHWKIFSA-N	552.777	3.310	50	30	KGGC	
CC(C)[C@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	606235247	HLBCDJANEWKOSX-JDXGNMNLSA-N	773.801	3.073	50	30	KGGC	
CC1(C)O[C@@H]2[C@H](O1)[C@]1(COC(C)(C)O1)[C@H](O)[C@]1(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H]21	2265351852	KTGMOLPMDOCWQR-NFOJTUOTSA-N	540.729	3.117	50	30	KGGC	
CSCC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1	2149016	JFISQXONTBKGLA-MRXNPFEDSA-N	509.959	3.220	50	30	KGGC	
CC(C)(C)OC(=O)NNc1ccc(C(=O)NCCOCCOCCNC(=O)O[C@H]2C/C=C/CCCC2)cn1	2265352364	VJMKVWJEZHDLRO-XYASWCNUSA-N	535.642	3.311	50	30	KGGC	
COC(=O)N[C@@H]1C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)[C@H]2OC(C)(C)O[C@H]21	2265351711	IMTOCNWJLBPUCF-PZUNEJSGSA-N	509.675	3.317	50	30	KGGC	
CC(C)n1cc(-c2nc(C(=O)NNC(=O)c3ccc(Cl)cc3)cs2)c(=O)n(Cc2ccccc2)c1=O	1039345	PJQIKMPBASBFDN-UHFFFAOYSA-N	524.002	3.491	50	30	KGGC	
N#C/C(=C\NCCN/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	20442360	NTTHWKNTYPBQCF-IWGRKNQJSA-N	511.412	3.150	50	30	KGGC	
C=CCO[P@@](=O)(OCCC#N)O[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(=O)nc(/N=C/N(C)C)[nH]c32)[C@@H]1O[Si](C)(C)C(C)(C)C	195892157	NOJIJRBENLXFTN-GAVJHIMLSA-N	625.696	3.247	50	30	KGGC	
COc1cc(C=NC(C#N)=C(N)C#N)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C	2265246161	PJRJIWAESOZSJE-UHFFFAOYSA-N	507.348	3.162	50	30	KGGC