smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12)Oc1c(F)c(F)c(F)c(F)c1F	109280577	OQSLFTLVSWOAIW-GJZGRUSLSA-N	519.463	3.877	70	50	KHIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	217768637	GRTCNAVLWUHNKF-RSKVWTTASA-N	547.652	3.603	70	50	KHIA	biogenic
COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218107116	XBQCQGPQPWROSL-FQEVSTJZSA-N	505.523	3.621	70	50	KHIA	biogenic
OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O	159847890	WXWNXVODAVEHEI-HPKZLVFQSA-N	702.797	3.501	70	50	KHIA	
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	217364894	GTZJXEKBDFHJCO-XITZMZQWSA-N	654.621	3.521	70	50	KHIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3ccccc3[nH]c2=O)o1	217732402	OJWDTNOWUBPJAS-OAQYLSRUSA-N	525.561	3.922	70	50	KHIA	biogenic
CCOC(=O)c1csc(NC(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1	217597507	GABTZFJQBDELKX-YWZLYKJASA-N	610.689	3.935	70	50	KHIA	biogenic
COCc1n[nH]c(-c2cccc(NC(=O)CNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n1	218094740	NRCPISHKHRWCBP-DEOSSOPVSA-N	628.686	3.845	70	50	KHIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCc4ccccc4C3)c(=O)cc1[C@@H](NC(C)=O)CC2	217958735	IESDDNAMYBOHRI-VWLOTQADSA-N	557.647	3.860	70	50	KHIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217902378	JAHDSYJZWYQVIP-AHWVRZQESA-N	582.742	3.758	70	50	KHIA	biogenic
COCCCNC(=O)[C@H](CC(C)C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	217734451	AXQWTIIEXRVVLX-ZCYQVOJMSA-N	569.699	3.842	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc(OC)c(O)c(OC)c2)o1	217778618	KIDQQYBUFDFBAY-FQEVSTJZSA-N	534.565	3.803	70	50	KHIA	biogenic
O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	255975779	HBSJRDYIAMPUCU-AVJFOWIRSA-N	594.516	3.886	70	50	KHIA	in-vitro
O=C(CCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)Oc1c(F)c(F)c(F)c(F)c1F	109280584	OQSLFTLVSWOAIW-HUUCEWRRSA-N	519.463	3.877	70	50	KHIA	
O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(=O)c1ccccc1)c1ccccc1	255975780	HBSJRDYIAMPUCU-BTKWVRSESA-N	594.516	3.886	70	50	KHIA	in-vitro
CCCC[Sn](CCCC)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F	196004172	DBIMSKIDWWYXJV-UHFFFAOYSA-L	531.081	3.761	70	50	KHIA	
CCOC(=O)Cc1csc(NC(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1	217880925	OESIRDLLFFLKKA-AOMKIAJQSA-N	624.716	3.864	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3ccccc3[nH]c2=O)o1	217732476	OJWDTNOWUBPJAS-NRFANRHFSA-N	525.561	3.922	70	50	KHIA	biogenic
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1cc2cccc3c2n(c1=O)CCC3	218120921	JUMVIHBUWPRUBB-QHCPKHFHSA-N	514.578	3.767	70	50	KHIA	biogenic
O=C(CCOCCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)Oc1c(F)c(F)c(F)c(F)c1F	109280610	SWBZFLVGZRZGCI-RTBURBONSA-N	607.569	3.910	70	50	KHIA	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217936444	QERMGMPWKWSPQX-LJQANCHMSA-N	508.571	3.872	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3cc(OC)ccc3[nH]c2=O)o1	217913572	QRKCBVRAYUARIJ-JOCHJYFZSA-N	555.587	3.930	70	50	KHIA	biogenic
COC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1	217705523	RARMMPJNXZHAKJ-KRWDZBQOSA-N	518.474	3.873	70	50	KHIA	biogenic
COCc1n[nH]c(-c2ccc(NC(=O)CNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cc2)n1	218003922	FLLNNFLVVBJTDW-DEOSSOPVSA-N	628.686	3.845	70	50	KHIA	biogenic
COc1cc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc2c1OCO2	217679667	SWZJVAKHLVSTPH-LJQANCHMSA-N	502.523	3.979	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc(OC)c3c(c2)OCO3)o1	217628646	SZKGMSHWFCXSIS-FQEVSTJZSA-N	532.549	3.817	70	50	KHIA	biogenic
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2ccccc2c1=O	100090522	SBBDXSZBUHGNMB-DWXRJYCRSA-N	542.592	3.858	70	50	KHIA	
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(O)c(OC)c2)o1	217695990	YWAKZKZBVYWBHJ-FQEVSTJZSA-N	504.539	3.794	70	50	KHIA	biogenic
O=C(O)c1ccc2c(c1)[C@@]1(OC2=O)c2ccc(O)cc2Oc2cc(OS(=O)(=O)C(F)(F)F)ccc21	140341599	VWMBBTFFSLOEBI-OAQYLSRUSA-N	508.382	3.887	70	50	KHIA	in-vitro
O=C(COCCOCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F	100008525	KAVYOIKWZICKBZ-UHFFFAOYSA-N	510.236	3.622	70	50	KHIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc(OC)c(O)c(OC)c2)o1	217778550	KIDQQYBUFDFBAY-HXUWFJFHSA-N	534.565	3.803	70	50	KHIA	biogenic
CCOC(=O)CN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	217597807	JMXMFWMSRKNQRT-SCBFFQEMSA-N	525.605	3.769	70	50	KHIA	
O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1OC(=O)c1ccccc1)c1ccccc1	255975781	HBSJRDYIAMPUCU-OYSWMMLKSA-N	594.516	3.886	70	50	KHIA	in-vitro
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cc3cc5c(cc3[nH]c2=O)OCCO5)CC(=O)O4)cc1O	217683101	ZIKVNRCBYKKGBA-HNNXBMFYSA-N	555.495	3.934	70	50	KHIA	biogenic
COc1cc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc(OC)c1O	217937883	RYQCUJUUXOTQBW-IBGZPJMESA-N	504.539	3.965	70	50	KHIA	biogenic
COc1cc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc2c1OCO2	217679569	SWZJVAKHLVSTPH-IBGZPJMESA-N	502.523	3.979	70	50	KHIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cc3cc5c(cc3[nH]c2=O)OCO5)CC(=O)O4)cc1O	217756620	ARQPOOFTSUIAGN-AWEZNQCLSA-N	541.468	3.891	70	50	KHIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cccc(-c4nc[nH]n4)c3)c(=O)cc1[C@@H](NC(C)=O)CC2	217868233	LACYLJRDQKHEDI-QHCPKHFHSA-N	584.633	3.699	70	50	KHIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217936513	QERMGMPWKWSPQX-IBGZPJMESA-N	508.571	3.872	70	50	KHIA	biogenic
O=C(O)c1ccc2c(c1)[C@]1(OC2=O)c2ccc(O)cc2Oc2cc(OS(=O)(=O)C(F)(F)F)ccc21	140341438	VWMBBTFFSLOEBI-NRFANRHFSA-N	508.382	3.887	70	50	KHIA	in-vitro
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cc3cc5c(cc3[nH]c2=O)OCCO5)CC(=O)O4)cc1O	217683024	ZIKVNRCBYKKGBA-OAHLLOKOSA-N	555.495	3.934	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(O)c(OC)c2)o1	217695901	YWAKZKZBVYWBHJ-HXUWFJFHSA-N	504.539	3.794	70	50	KHIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](CCSC)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	217868849	GZHATAXUCZGRNO-ZCYQVOJMSA-N	646.770	3.928	70	50	KHIA	biogenic
O=C(CCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)Oc1c(F)c(F)c(F)c(F)c1F	109280608	SWBZFLVGZRZGCI-PMOLBWCYSA-N	607.569	3.910	70	50	KHIA	
COC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1	217705597	RARMMPJNXZHAKJ-QGZVFWFLSA-N	518.474	3.873	70	50	KHIA	biogenic
CCOC(=O)c1csc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1	217886762	IVGPAZDAWNXTRX-IBGZPJMESA-N	596.662	3.547	70	50	KHIA	biogenic
COc1cc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc(OC)c1O	217937974	RYQCUJUUXOTQBW-LJQANCHMSA-N	504.539	3.965	70	50	KHIA	biogenic
O=C(CCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)Oc1c(F)c(F)c(F)c(F)c1F	109280581	OQSLFTLVSWOAIW-ZSHCYNCHSA-N	519.463	3.877	70	50	KHIA	
C[C@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2ccccc2c1=O	169747836	SBBDXSZBUHGNMB-QYBDOPJKSA-N	542.592	3.858	70	50	KHIA	
COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218107043	XBQCQGPQPWROSL-HXUWFJFHSA-N	505.523	3.621	70	50	KHIA	biogenic
COC(=O)C[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217626811	FKKUEOJHYGQAKH-FQEVSTJZSA-N	517.582	3.943	70	50	KHIA	biogenic
CCc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(Cl)cc3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	217399994	WKUKGVKEJAITGE-UDKTZTBJSA-N	559.066	3.995	70	50	KHIA	
COC(=O)C[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217626902	FKKUEOJHYGQAKH-HXUWFJFHSA-N	517.582	3.943	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3ccc(OC)cc3[nH]c2=O)o1	217877843	AYSKLHCJKVMQMB-JOCHJYFZSA-N	555.587	3.930	70	50	KHIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3nc4c(s3)CCC4)c(=O)cc1[C@@H](NC(C)=O)CC2	217622787	CICDJOHIULXDOW-IBGZPJMESA-N	564.664	3.859	70	50	KHIA	biogenic
COC(=O)c1nc(NC(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C	217648099	LQYHKTLSOCYXPC-XOBRGWDASA-N	610.689	3.854	70	50	KHIA	biogenic
CCOC(=O)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	217598466	FDHNRASITDMHQQ-FWJDVTLZSA-N	559.622	3.965	70	50	KHIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCCCCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	218121120	LBNDPUCYQUPPQN-VWLOTQADSA-N	628.730	3.847	70	50	KHIA	biogenic
COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1	218014256	FTSIYLNNRPPGEW-PGRDOPGGSA-N	518.705	3.949	70	50	KHIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3c(C)nn(C)c3C)c(=O)cc1[C@@H](NC(C)=O)CC2	218044164	CSFGNFNQSTVDFK-AOMKIAJQSA-N	563.655	3.652	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3c(c2)OCO3)o1	217647077	PUXCRZMXSXVCJT-FQEVSTJZSA-N	502.523	3.809	70	50	KHIA	biogenic
CCc1ccc(N2C(=O)NC(=O)[C@@](Cc3ccc(Cl)cc3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1	217400068	WKUKGVKEJAITGE-IKBQMQIHSA-N	559.066	3.995	70	50	KHIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cc3cc5c(cc3[nH]c2=O)OCO5)CC(=O)O4)cc1O	217756533	ARQPOOFTSUIAGN-CQSZACIVSA-N	541.468	3.891	70	50	KHIA	biogenic
COc1ccc(CNC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC	217822845	ZPILJFFNRZMBDF-QHCPKHFHSA-N	591.661	3.609	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc(OC)c3c(c2)OCO3)o1	217628561	SZKGMSHWFCXSIS-HXUWFJFHSA-N	532.549	3.817	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3ccc(OC)cc3[nH]c2=O)o1	217877919	AYSKLHCJKVMQMB-QFIPXVFZSA-N	555.587	3.930	70	50	KHIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3c(c2)OCO3)o1	217646988	PUXCRZMXSXVCJT-HXUWFJFHSA-N	502.523	3.809	70	50	KHIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4c(c3)ncn4C)c(=O)cc1[C@@H](NC(C)=O)CC2	217806411	WYNHCKVHQGAJFQ-QFIPXVFZSA-N	571.634	3.800	70	50	KHIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cccc(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2	217850873	ZTIPTVBSDUTFAE-NRFANRHFSA-N	532.597	3.617	70	50	KHIA	biogenic
O=C(CCOCCOCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12)Oc1c(F)c(F)c(F)c(F)c1F	109280600	SWBZFLVGZRZGCI-OALUTQOASA-N	607.569	3.910	70	50	KHIA	
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3cc(OC)ccc3[nH]c2=O)o1	217913658	QRKCBVRAYUARIJ-QFIPXVFZSA-N	555.587	3.930	70	50	KHIA	biogenic
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1cc2cccc3c2n(c1=O)CCC3	218121000	JUMVIHBUWPRUBB-HSZRJFAPSA-N	514.578	3.767	70	50	KHIA	biogenic