smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@@H](c2ccc(Cl)cc2)CN1C	217766008	UVEAYEIWIGNDLI-GQOCTPOGSA-N	452.963	4.786	70	40	JJIB	
CCn1c2ccccc2n2c(SCCSc3nnc4n(CC)c5ccccc5n34)nnc12	218251452	XIGUSJXOCKKCGY-UHFFFAOYSA-N	462.608	4.606	70	40	JJIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccccc4C)o3)C2)cc1Cl	216646813	JWSCNKMQQQJIDD-INIZCTEOSA-N	461.971	4.665	70	40	JJIB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]54)[C@H]23)cc1	217796720	FGNDIEBTCXFVEE-RAKJYYOCSA-N	488.634	4.731	70	40	JJIB	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC[C@H]1CC[C@H](C(=O)NC2CCCCC2)CC1	217590042	OMXHPWPKAQWWJZ-BKSPAHHJSA-N	497.680	4.720	70	40	JJIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1	217632375	YROXJZNASOVXND-AIFSHUDHSA-N	495.025	4.768	70	40	JJIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccc(C)cc4)o3)C2)cc1Cl	216649004	ATJVOVJXVTZVGI-QGZVFWFLSA-N	461.971	4.665	70	40	JJIB	
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccc(Br)cc1	100805540	VLQUSKRDCYWCOR-UHFFFAOYSA-N	487.333	4.997	70	40	JJIB	
COc1cc2oc(=O)c3c(c2cc1OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)CCCC3	217552657	ITVKUFGXLGHWNQ-CALCHBBNSA-N	485.577	4.917	70	40	JJIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1	217632651	YROXJZNASOVXND-KSLKBLKXSA-N	495.025	4.768	70	40	JJIB	
O=C(Nc1ccc(S(=O)(=O)F)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)CCc1ccccc1	104170231	VTOORPZKGJOVCJ-MNDPQUGUSA-N	454.479	4.908	70	40	JJIB	
COc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1Br	218014554	PYHAHWRODGUMJK-UHFFFAOYSA-N	455.555	4.674	70	40	JJIB	
O=[SH](=O)Oc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12	100320317	LRWBIUZUNOFXSA-UHFFFAOYSA-N	482.457	4.794	70	40	JJIB	
O=S(=O)(Oc1c2ccsc2c(OS(=O)(=O)C(F)(F)F)c2ccsc12)C(F)(F)F	1857795418	DKRGDNORLDURND-UHFFFAOYSA-N	486.414	4.573	70	40	JJIB	
Oc1ccc2c(c1[C@H]1c3ccc(Br)cc3CC[C@H]1O)CC[C@@H](Br)C2	96837960	WOAASMWMRMFEBA-YHBQJITHSA-N	452.186	4.846	70	40	JJIB	
COc1ccc(P(=CC(=O)c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	97951274	UDQKAJAEHBJWSP-UHFFFAOYSA-N	470.505	4.691	70	40	JJIB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]54)[C@H]23)cc1	217626725	WRVGMBLWXWIJJY-FVVROYIQSA-N	492.597	4.562	70	40	JJIB	
Cc1cc(=O)oc2cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)c(Cl)cc12	218038967	GOWOSOWXNODCBF-XDFSXZEMSA-N	483.008	4.555	70	40	JJIB	
O=C(CCCc1cn(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCCCCC1	217527535	XHOKXAICBKRPCR-UKILVPOCSA-N	486.660	4.605	70	40	JJIB	
CCOC(=O)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	96022902	NBEBVLLUTTUCFI-UHFFFAOYSA-N	452.490	4.599	70	40	JJIB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1	217626872	WRVGMBLWXWIJJY-TWKNJJFGSA-N	492.597	4.562	70	40	JJIB	
COC(=O)c1sc(C(F)(F)F)c(-c2cccc(Br)c2)c1S(=O)(=O)Cl	97945802	RYLLLFBDVAUZMS-UHFFFAOYSA-N	463.680	4.911	70	40	JJIB	
CCCOc1ccc(N2C(=O)CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1	97951455	GTBVYWDYCGJCSA-UHFFFAOYSA-N	493.543	4.905	70	40	JJIB	
COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2Br)c1S(=O)(=O)Cl	97945804	CUKXDMZMHYWBHH-UHFFFAOYSA-N	463.680	4.911	70	40	JJIB	
Cc1cnnn1-c1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	97983177	ARAHLTARBNKLHL-UHFFFAOYSA-N	461.505	4.555	70	40	JJIB	
Cc1cc(=O)oc2cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@H]43)c(Cl)cc12	218038878	GOWOSOWXNODCBF-CXPBYMMXSA-N	483.008	4.555	70	40	JJIB	
COCCn1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]32)c2ccccc21	218124115	MMKFPFAKOUNXJZ-OXMFQOBNSA-N	461.650	4.642	70	40	JJIB	
O=C(COc1cccc(Cl)c1)Nc1cccc(NC(=O)Nc2cccc(S(=O)(=O)F)c2)c1	104170552	QAPTXNNPIOOQEI-UHFFFAOYSA-N	477.901	4.660	70	40	JJIB	
O=C(Nc1ccc(S(=O)(=O)F)cc1)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1	104171001	AJNLOLXOECTPRB-UHFFFAOYSA-N	464.858	4.738	70	40	JJIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccccc1	217632460	YROXJZNASOVXND-NXZWVFBWSA-N	495.025	4.768	70	40	JJIB	
COC(=O)C(C(=O)/C=C/c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	103437343	AZGRCFYRAQKGLS-GHVJWSGMSA-N	464.501	4.608	70	40	JJIB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1	217632558	YROXJZNASOVXND-ABHMGBDOSA-N	495.025	4.768	70	40	JJIB	
CC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](C)C(=O)c1ccc(Br)cc1	217561421	RBORSJQUIAOABA-APEXYLGGSA-N	480.152	4.938	70	40	JJIB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]54)[C@H]23)cc1	217796905	FGNDIEBTCXFVEE-VNEVJAEPSA-N	488.634	4.731	70	40	JJIB	
COC(=O)c1sc(C(F)(F)F)c(-c2ccc(Br)cc2)c1S(=O)(=O)Cl	100223642	JENJBSKCIGHUMB-UHFFFAOYSA-N	463.680	4.911	70	40	JJIB	
CCOC(=O)C(/N=N/c1ccccc1)=P(N=S(C)(C)=O)(c1ccccc1)c1ccccc1	100691549	NFVBTBFLHSEFRL-OCEACIFDSA-N	467.531	4.775	70	40	JJIB	
CCOC(=O)C(C(=O)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102129853	JLJSHKAFGBYBCX-UHFFFAOYSA-N	493.754	4.655	70	40	JJIB	
O=C(Nc1ccc(S(=O)(=O)F)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)CCc1ccccc1	104170226	VTOORPZKGJOVCJ-KNTRCKAVSA-N	454.479	4.908	70	40	JJIB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]54)[C@H]23)cc1	217796798	FGNDIEBTCXFVEE-ZDQRBUBASA-N	488.634	4.731	70	40	JJIB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)cc1	217626800	WRVGMBLWXWIJJY-WSRGUFLPSA-N	492.597	4.562	70	40	JJIB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]54)[C@H]23)cc1	217796666	FGNDIEBTCXFVEE-USGDIRTKSA-N	488.634	4.731	70	40	JJIB	
C=CCCCC(=O)CCC[C@@H](C)OC(=O)c1c(OC)cc(OC)cc1OS(=O)(=O)C(F)(F)F	72399745	QKTDMUVAOYUROZ-CQSZACIVSA-N	496.500	4.573	70	40	JJIB	in-vitro
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccc(C)cc4)o3)CC2)cc1Cl	216632919	VBNKFJONWCSNQT-UHFFFAOYSA-N	461.971	4.665	70	40	JJIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccccc4C)o3)C2)cc1Cl	216646766	JWSCNKMQQQJIDD-MRXNPFEDSA-N	461.971	4.665	70	40	JJIB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	217385770	BANVJFJXKBHLQE-WHAITMRBSA-N	462.678	4.986	70	40	JJIB	
N#CC(C1=NC(=O)/C(=C\c2ccco2)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	103440054	JQCQGPRRGJIWFY-LGUFXXKBSA-N	478.513	4.982	70	40	JJIB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccc(C)cc4)o3)C2)cc1Cl	216649054	ATJVOVJXVTZVGI-KRWDZBQOSA-N	461.971	4.665	70	40	JJIB	
O=C1CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1c1ccc(Cl)cc1	97951425	QYTCYVGARWWINN-UHFFFAOYSA-N	469.908	4.770	70	40	JJIB	
Cc1ccc(C(=O)NC(=S)C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102597210	VXYAMBASRCGELC-UHFFFAOYSA-N	478.557	4.742	70	40	JJIB	
COc1ccc(CNc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cnc3c2cnn3C)cc1	95540821	LIGNEUDQSIRBHG-UHFFFAOYSA-N	478.377	4.504	70	40	JJIB	
COCCn1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)c2ccccc21	218124028	MMKFPFAKOUNXJZ-LPOSOKHSSA-N	461.650	4.642	70	40	JJIB	
CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4C)o3)CC2)cc1Cl	216631627	GMVVMKOZRDHALD-UHFFFAOYSA-N	461.971	4.665	70	40	JJIB	
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1	60121171	WDPNITMJSPALDT-HHHXNRCGSA-N	465.489	4.503	70	40	JJIB	
C=CCCCC(=O)CCC[C@H](C)OC(=O)c1c(OC)cc(OC)cc1OS(=O)(=O)C(F)(F)F	72399744	QKTDMUVAOYUROZ-AWEZNQCLSA-N	496.500	4.573	70	40	JJIB	in-vitro
Cc1ccc(S(=O)(=O)/N=C\C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	104204345	SJMTWLNQUMDJGR-HFTWOUSFSA-N	457.535	4.551	70	40	JJIB	
O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100424533	FBIOXUYLJVKPPG-UHFFFAOYSA-N	452.110	4.617	70	40	JJIB	
Oc1ccc2c(c1[C@@H]1c3ccc(Br)cc3CC[C@H]1O)CC[C@@H](Br)C2	96837961	WOAASMWMRMFEBA-CFSSXQINSA-N	452.186	4.846	70	40	JJIB	
Cc1ccc(S(=O)(=O)/N=C/C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	104204350	SJMTWLNQUMDJGR-SGWCAAJKSA-N	457.535	4.551	70	40	JJIB