smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O	255975097	GTYWGUNQAMYZPF-VQHQGWELSA-N	992.192	-2.546	50	30	KAGC	in-man
NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	196374046	LWSISZYBLBITJA-XLIKFSOKSA-N	716.756	-2.176	50	30	KAGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COOO[P@](=O)(O)OOO[P@](=O)(O)OOO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	604934811	OFXLVKPNUBGQPI-KQYNXXCUSA-N	683.155	-1.922	50	30	KAGC	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	255975095	GTYWGUNQAMYZPF-PVOCYELFSA-N	992.192	-2.546	50	30	KAGC	in-man
C[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O	263590188	ZIUBAOYWPQLZAL-SFHRIDMQSA-N	948.052	-6.914	50	30	KAGC	
CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C(O)(O)OO[P@](=O)(O)OO[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O	263584504	VDIISFJGTWCAAM-NRILFPBNSA-N	915.655	-1.788	50	30	KAGC	
CO[P@](=O)(O)O[P@](=O)(O)OO[C@]1(O)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@]1(O)[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@@H]1O	263590054	WPBWWOCPUADJEY-GKCYIYKESA-N	621.342	-3.937	50	30	KAGC	
CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C(O)(O)OO[P@](=O)(O)OO[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O	263584505	VDIISFJGTWCAAM-OPKBTAHXSA-N	915.655	-1.788	50	30	KAGC	
CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C(O)(O)OO[P@](=O)(O)OO[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O	263584502	VDIISFJGTWCAAM-FXQNUBSFSA-N	915.655	-1.788	50	30	KAGC	
CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]([C@@H](C)CC)NC2=O)cc1	245224391	VWXRQYYUEIYXCZ-NWIQKPOASA-N	994.208	-3.045	50	30	KAGC	
CO[P@](=O)(O)O[P@](=O)(O)OO[C@]1(O)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@]1(O)[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O	263590056	WPBWWOCPUADJEY-QJDXPKLISA-N	621.342	-3.937	50	30	KAGC	
O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@H](C(O)(O)OO[P@@](=O)(O)OO[P@@](=O)(O)OP(=O)(O)O)O1	100065975	ZMSOZYXIJBQUCY-HBPOCXIASA-N	556.163	-2.387	50	30	KAGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COOO[P@](=O)(O)OOO[P@](=O)(O)OOO[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O	604934810	OFXLVKPNUBGQPI-GAWUUDPSSA-N	683.155	-1.922	50	30	KAGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OOS(=O)(=O)OO)[C@@H](OP(=O)(O)O)[C@H]1O	267330471	YIMCJQWFNFQAIP-KQYNXXCUSA-N	539.265	-2.056	50	30	KAGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COOO[P@](=O)(O)OOO[P@](=O)(O)OOO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O	604934812	OFXLVKPNUBGQPI-UHTZMRCNSA-N	683.155	-1.922	50	30	KAGC	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O	255975096	GTYWGUNQAMYZPF-UFJJTOFRSA-N	992.192	-2.546	50	30	KAGC	in-man
CC(=O)N[C@@H]1[C@H](OOO[P@](=O)(O)OOO[P@](=O)(O)OC[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H]1O	604973077	ZAMNHGMMLLTMAW-DTMIAKPVSA-N	751.415	-4.684	50	30	KAGC	
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)C(O)(O)OO[P@](=O)(O)OO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	604934840	PMGRURQZNDLXQX-AQMUXDAGSA-N	901.628	-2.178	50	30	KAGC	
CCCC[Sn](CCCC)(CCCC)O[Si](O)(O)O[Si](O)(O)O[Si](O)(O)O[Si](O)(O)O	198019159	ABHRQDGSFRAAKL-UHFFFAOYSA-N	619.462	-1.928	50	30	KAGC	
CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]([C@H](C)CC)NC2=O)cc1	245224389	VWXRQYYUEIYXCZ-AXTVXWNASA-N	994.208	-3.045	50	30	KAGC	in-vitro
CO[P@](=O)(O)O[P@](=O)(O)OO[C@]1(O)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@]1(O)[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@H](O)[C@@H]1O	263590053	WPBWWOCPUADJEY-FSNNOINKSA-N	621.342	-3.937	50	30	KAGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OOS(=O)(=O)OO)[C@H](OP(=O)(O)O)[C@H]1O	267330474	YIMCJQWFNFQAIP-UHTZMRCNSA-N	539.265	-2.056	50	30	KAGC	
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O	299754718	KUAKWTJOHSDJOA-HNGYRCOKSA-N	956.118	-4.110	50	30	KAGC	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Cl)[C@H](NC(C)=O)[C@H]2OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	575232006	ZIRWPGALWMJCOT-DGDDZCBOSA-N	653.034	-1.009	50	30	KAGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COOO[P@](=O)(O)OOO[P@](=O)(O)OOO[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O	604934813	OFXLVKPNUBGQPI-XJCFNFQFSA-N	683.155	-1.922	50	30	KAGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OOS(=O)(=O)OO)[C@H](OP(=O)(O)O)[C@@H]1O	267330476	YIMCJQWFNFQAIP-XJCFNFQFSA-N	539.265	-2.056	50	30	KAGC	
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)C(O)(O)OO[P@](=O)(O)OO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O	604934841	PMGRURQZNDLXQX-OBBXKTQWSA-N	901.628	-2.178	50	30	KAGC	
N[C@H](CCC(=O)N[C@H](CSSC[C@H](NC(=O)[C@H](N)CCC(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	97977949	JRBLIKMXDVZVGD-KKOKHZNYSA-N	612.640	-3.877	50	30	KAGC	in-vitro
CO[P@](=O)(O)O[P@](=O)(O)OO[C@]1(O)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@]1(O)[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@H](O)[C@H]1O	263590055	WPBWWOCPUADJEY-GTZHCHFCSA-N	621.342	-3.937	50	30	KAGC	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O	195751768	XMINXPSYULINQV-XPLLYYSMSA-N	966.154	-3.882	50	30	KAGC	
CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C(O)(O)OO[P@](=O)(O)OO[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	263584503	VDIISFJGTWCAAM-JVTRTEKTSA-N	915.655	-1.788	50	30	KAGC	
CC(=O)N[C@@H]1[C@@H](Cl)O[C@@H](COC(C)=O)[C@@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H]1OC(C)=O	575232004	ZIRWPGALWMJCOT-BZABFBKJSA-N	653.034	-1.009	50	30	KAGC	
NNC(=O)CCN(CCCC1OCC2(CO1)COC(CCCN(CCC(=O)NN)CCC(=O)NN)OC2)CCC(=O)NN	142106866	HURKJUXBPGMIHC-UHFFFAOYSA-N	618.737	-3.597	50	30	KAGC	
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	196491925	HRVCXABNOJZHMP-YTFOTSKYSA-N	741.755	-4.446	50	30	KAGC	
CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC2=O)cc1	245224390	VWXRQYYUEIYXCZ-MYUJMEGTSA-N	994.208	-3.045	50	30	KAGC	
CC(=O)N[C@@H]1[C@H](OOO[P@](=O)(O)OOO[P@](=O)(O)OC[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O	604973078	ZAMNHGMMLLTMAW-IAXWSQCRSA-N	751.415	-4.684	50	30	KAGC	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)[C@H](COC(C)=O)O[C@@H]1Cl	575232005	ZIRWPGALWMJCOT-CJGZHHOVSA-N	653.034	-1.009	50	30	KAGC	
CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1	245224388	VWXRQYYUEIYXCZ-ANKBJBOOSA-N	994.208	-3.045	50	30	KAGC	
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	255975098	GTYWGUNQAMYZPF-YICNLSAPSA-N	992.192	-2.546	50	30	KAGC	in-man
C(CN(CCO[Si]12OCCN(CCO1)CCO2)CCO[Si]12OCCN(CCO1)CCO2)O[Si]12OCCN(CCO1)CCO2	195761903	FOBGJHFRTCZWAF-UHFFFAOYSA-N	668.922	-2.218	50	30	KAGC	
CC(=O)N[C@@H]1[C@H](OOO[P@](=O)(O)OOO[P@](=O)(O)OC[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H]1O	604973079	ZAMNHGMMLLTMAW-KPKJRJMXSA-N	751.415	-4.684	50	30	KAGC	
CC(=O)N[C@@H]1[C@H](OOO[P@](=O)(O)OOO[P@](=O)(O)OC[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O	604973076	ZAMNHGMMLLTMAW-BDZBEKRGSA-N	751.415	-4.684	50	30	KAGC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OOS(=O)(=O)OO)[C@@H](OP(=O)(O)O)[C@@H]1O	238790119	YIMCJQWFNFQAIP-GAWUUDPSSA-N	539.265	-2.056	50	30	KAGC	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Cl)[C@H](NC(C)=O)[C@@H]2OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	575232007	ZIRWPGALWMJCOT-OQSODYJHSA-N	653.034	-1.009	50	30	KAGC