smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)CCOCCOCCOc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1911936342	PZDWKEFNXUZNPV-HNNXBMFYSA-N	434.401	-0.026	0	30	IBAC	
Cc1nnc(C(=O)NC(C)(C)C2=N[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](O)C(=O)N2C)o1	206421210	BKVBOBQCZQCCGM-ZIAGYGMSSA-N	446.439	-0.058	0	30	IBAC	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	14416831	NJVBTKVPPOFGAT-FZDBZEDMSA-N	434.394	-0.161	0	30	IBAC	
O=C1NC(=O)[C@](c2ccccc2)(c2ccc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1	31425360	RCYKZSJKDMUDIE-FFPQSQGWSA-N	444.396	-0.959	0	30	IBAC	world
CN1CC[C@@]23C=C[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C[C@@H]2Oc2c(O)ccc(c23)C1	105852551	QVIPWCKRXMIOLQ-KTEHNTIYSA-N	449.456	-0.536	0	30	IBAC	
NCCCCCCNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1	38580946	AAVSFUUJTOJEEP-SDBHATRESA-N	444.385	-0.175	0	30	IBAC	
O=P(O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	44699875	ZZQLNCSMSBWAMH-KQYNXXCUSA-N	446.633	-0.675	0	30	IBAC	
COc1ccccc1N1CCN(C[C@@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	19925080	YEHDTTUOCGKLBC-OAHLLOKOSA-N	428.493	-0.375	0	30	IBAC	
O=C(O)[C@@H]1O[C@@H](OC(=O)N2C[C@H]3C[C@@H](C2)c2cc4nccnc4cc23)[C@@H](O)[C@@H](O)[C@@H]1O	604970759	FXQDTLDLQVLSRG-VVLIQECKSA-N	431.401	-0.455	0	30	IBAC	
C[S@@](=O)(=S)OCCOCCOCCOCCOCCO[S@](C)(=O)=S	145914070	BBEXHRRZQASSTJ-ZEQRLZLVSA-N	426.600	-0.332	0	30	IBAC	
O=C(O)CCOCCOCCOc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1911936343	PZDWKEFNXUZNPV-OAHLLOKOSA-N	434.401	-0.026	0	30	IBAC	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1SC[C@H](C(=O)N(C)C)N1C(C)=O	8647938	SUWBETGVJGEAJL-RIUYPTKQSA-N	448.494	-0.848	0	30	IBAC	
C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2c(N=[N+]=[N-])nc3c(N)ncnc32)[C@H](O)[C@@H]1O	31425266	KIYVEMOJCNSOBL-UPFSCAOVSA-O	440.466	-0.980	0	30	IBAC	
Nc1ccc(NC(=O)C(=O)Nc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	38633116	VYTSTAMQEKKPOJ-UHFFFAOYSA-N	430.420	-0.078	0	30	IBAC	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NS(=O)(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	4217491	OIECDSKSPRTZHG-NJBDSQKTSA-N	429.476	-0.248	0	30	IBAC	biogenic,in-man
O=C(O)[C@H]1CSC(c2nc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3s2)=N1	31540224	OUKXHVUTHGDBNY-VEAFCXQSSA-N	442.471	-0.578	0	30	IBAC	
COc1ccccc1N1CCN(C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	19925082	YEHDTTUOCGKLBC-HNNXBMFYSA-N	428.493	-0.375	0	30	IBAC	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1	1846327	OFKRKCHCYWQZLY-XHBSWPGZSA-N	440.503	-0.184	0	30	IBAC	in-man
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	100052961	SQUHHTBVTRBESD-HYRJJDCZSA-N	432.378	-0.410	0	30	IBAC	in-vitro
O=C(O)[C@@H]1O[C@@H](OC(=O)N2C[C@H]3C[C@@H](C2)c2cc4nccnc4cc23)[C@H](O)[C@@H](O)[C@@H]1O	44699832	FXQDTLDLQVLSRG-GKQOFSPDSA-N	431.401	-0.455	0	30	IBAC	
COc1cc([C@H]2[C@]3(O)[C@H](C(=O)c4ccccc4)[C@]4(O)C(=O)O[C@@H](C[C@@]24O)[C@H]3O)oc(=O)c1	2265384842	CTBBEXWJRAPJIZ-SPRSAMODSA-N	444.392	-0.872	0	30	IBAC	
CC(=O)OC[C@H]1O[C@@H](SCCC(=O)O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@H]1OC(C)=O	1070007328	WEPDGKDUHDSZKD-VFTHGPRRSA-N	436.435	-0.946	0	30	IBAC	
NCCOCCN1CCN(c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2048532608	RIUULQPSGWRWMY-QGZVFWFLSA-N	429.477	-0.815	0	30	IBAC	
CNC(=O)c1n[nH]c(=NC(=O)C2CC2)cc1N=c1nc2ccc(N3CC(OC)C3)cn2[nH]1	2265369583	IDSARSOEXGFZOZ-UHFFFAOYSA-N	437.464	-0.350	0	30	IBAC	
O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	95919217	GSTCPEBQYSOEHV-RQXATKFSSA-N	436.413	-0.202	0	30	IBAC	biogenic,in-vitro
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nnn[nH]1	8637030	GHDZPPVMJHNNEZ-APIJFGDWSA-N	430.370	-0.838	0	30	IBAC	
CC(=O)OC[C@H]1O[C@@H](OCCCC(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	198765696	YWFYYAPQJAVDIL-PLLDYVMSSA-N	434.394	-0.049	0	30	IBAC	
O=C(O)[C@@H]1O[C@@H](OC(=O)N2C[C@H]3C[C@@H](C2)c2cc4nccnc4cc23)[C@@H](O)[C@H](O)[C@@H]1O	604970757	FXQDTLDLQVLSRG-KGYWSFSVSA-N	431.401	-0.455	0	30	IBAC	
CC(=O)OC[C@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	27519912	OVWGEZUVGHETAU-NMKXLXIOSA-N	449.210	-0.377	0	30	IBAC	
Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@H](O)C(=O)N2C)o1	206421113	BKVBOBQCZQCCGM-KBPBESRZSA-N	446.439	-0.058	0	30	IBAC	
C[S@](=O)(=S)OCCOCCOCCOCCOCCO[S@@](C)(=O)=S	145913883	BBEXHRRZQASSTJ-DNQXCXABSA-N	426.600	-0.332	0	30	IBAC	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nnn[nH]1	8637031	GHDZPPVMJHNNEZ-YJNKXOJESA-N	430.370	-0.838	0	30	IBAC	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1SC[C@@H](C(=O)N(C)C)N1C(C)=O	8647937	SUWBETGVJGEAJL-RNGZQALNSA-N	448.494	-0.848	0	30	IBAC	
C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2c(N=[N+]=[N-])nc3c(N)ncnc32)[C@H](O)[C@@H]1O	31425265	KIYVEMOJCNSOBL-FYAIHCODSA-O	440.466	-0.980	0	30	IBAC	
CC(=O)OC[C@H]1O[C@@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4781331	JCBNBPGERWWBNS-NZHONMPCSA-N	442.406	-0.948	0	30	IBAC	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1SC[C@H](C(=O)N(C)C)N1C(C)=O	8647939	SUWBETGVJGEAJL-OCABDXPQSA-N	448.494	-0.848	0	30	IBAC	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12577192	XSSGVGGOUZKLAR-ITGHMWBKSA-N	443.327	-0.252	0	30	IBAC	
O=C1NC(=O)[C@@](c2ccccc2)(c2ccc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1	31425358	RCYKZSJKDMUDIE-XYEUQHLESA-N	444.396	-0.959	0	30	IBAC	world
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O	146702237	LBONTHFKZDIQAN-STQMWFEESA-N	444.533	-0.125	0	30	IBAC	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H]([S@](C)=O)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1	299872196	XSLGFIQRVCXUEU-WZVIIEACSA-N	440.990	-0.595	0	30	IBAC	
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NS(C)(=O)=O)C1	2242135297	NXXNHHMKZMXWCX-WCFLWFBJSA-N	445.929	-0.036	0	30	IBAC	
CC(C)N(C(C)C)C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O)N(C(C)C)C(C)C	31308818	RVSTWRHIGKXTLG-WCXIOVBPSA-N	436.546	-0.379	0	30	IBAC	biogenic,in-vitro
CC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)O	147788072	PTUJJIPXBJJLLV-CQSZACIVSA-N	436.465	-0.444	0	30	IBAC	
O=C(CCCCCCC(=O)Nc1ccccc1)NO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	28703184	AGXZHORDQQELAH-JNIAIEOXSA-N	440.449	-0.094	0	30	IBAC	in-vitro
CC(=O)N(O)CCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(O)c1O)[C@H](C)O)C(=O)O	14827499	KCWDMHXDGAWLOA-WFBYXXMGSA-N	427.410	-0.836	0	30	IBAC	biogenic
O=S(=O)(c1ncn[nH]1)C(Br)(Br)S(=O)(=O)c1ncn[nH]1	38644886	OAGYRIWYDSEJQT-UHFFFAOYSA-N	436.067	-0.429	0	30	IBAC	
Cc1nnc(C(=O)NC(C)(C)C2=N[C@@H](C(=O)NCc3ccc(F)cc3)[C@H](O)C(=O)N2C)o1	206421146	BKVBOBQCZQCCGM-KGLIPLIRSA-N	446.439	-0.058	0	30	IBAC	
O=C1NC(=O)[C@](c2ccccc2)(c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1	31425361	RCYKZSJKDMUDIE-NQUUYQAJSA-N	444.396	-0.959	0	30	IBAC	world
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)O)sc2C1	116374151	CIKVHUDEOYKYGJ-GMXVVIOVSA-N	437.522	-0.313	0	30	IBAC	
O=C(O)[C@@H]1O[C@@H](OC(=O)N2C[C@H]3C[C@@H](C2)c2cc4nccnc4cc23)[C@H](O)[C@H](O)[C@@H]1O	604970758	FXQDTLDLQVLSRG-SYUKQCGKSA-N	431.401	-0.455	0	30	IBAC	
O=C1NC(=O)[C@@](c2ccccc2)(c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)N1	31425359	RCYKZSJKDMUDIE-AJRPKXGJSA-N	444.396	-0.959	0	30	IBAC	world
NCCOCCN1CCN(c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1	2048532607	RIUULQPSGWRWMY-KRWDZBQOSA-N	429.477	-0.815	0	30	IBAC	
C[S@](=O)(=S)OCCOCCOCCOCCOCCO[S@](C)(=O)=S	145913698	BBEXHRRZQASSTJ-PSWAGMNNSA-N	426.600	-0.332	0	30	IBAC	
Cc1nnc(C(=O)NC(C)(C)C2=N[C@H](C(=O)NCc3ccc(F)cc3)[C@@H](O)C(=O)N2C)o1	206421179	BKVBOBQCZQCCGM-UONOGXRCSA-N	446.439	-0.058	0	30	IBAC	
O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1	33506038	SITVNOOPPBSYNB-UHFFFAOYSA-N	448.430	-0.173	0	30	IBAC