smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1nc(I)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	34370058	QNUKAIZYHGUVIB-ZLUOBGJFSA-N	377.142	-0.346	0	30	GBAC	
COC(=O)[C@@H]1C(c2ccc(O)cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	3121567	HAPFQEUXSDOVHH-RYUDHWBXSA-N	392.407	-0.640	0	30	GBAC	
O=C(O)CCOCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1857523597	GXCGXOBFROXMLV-LBPRGKRZSA-N	389.364	-0.009	0	30	GBAC	
O=C(O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	104843257	REJSWUMAQDFRDT-TYNCELHUSA-N	389.474	-0.054	0	30	GBAC	
O=C(O)CCOCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1857523596	GXCGXOBFROXMLV-GFCCVEGCSA-N	389.364	-0.009	0	30	GBAC	
OC[C@H]1O[C@@H](n2cnc3c2N2C=CN[C@H]2N=C3OCc2ccccc2)[C@H](O)[C@@H]1O	205473537	RLGBIKGUXWWXOT-RVTLPWGWSA-N	399.407	-0.364	0	30	GBAC	
CCN(CC)CCOC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	4336475	LIVMDPJVEVUASE-UYTYNIKBSA-N	398.456	-0.603	0	30	GBAC	
Cc1cccc(C)c1OC[C@H](C)NC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	575418534	RTYVKCPMNFIVIG-XLOQNSEWSA-N	399.396	-0.311	0	30	GBAC	
CC(=O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	105098875	GCVZNVTXNUTBFB-LESCFKLSSA-N	393.356	-0.268	0	30	GBAC	
COC(=O)[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	15206659	DPOQCELSZBSZGX-KMCWBVRRSA-N	376.314	-0.758	0	30	GBAC	
N=C(O)OC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1Cl	575346820	RKWAMNXFHLRQGF-CUEABSMRSA-N	391.760	-0.201	0	30	GBAC	
O=C(CN1CCOCC1)Nc1ccc(NC(=O)CN2CCOCC2)c(=O)cc1	31560117	YSWVIUVLAUXZCY-UHFFFAOYSA-N	390.440	-0.412	0	30	GBAC	
O=C(NN1C(=O)c2ccccc2C1=O)C(=O)NN1C(=O)c2ccccc2C1=O	6117092	ODSVHLRHFWECSB-UHFFFAOYSA-N	378.300	-0.359	0	30	GBAC	
COC(=O)[C@H]1C(c2ccc(O)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	3121568	HAPFQEUXSDOVHH-VXGBXAGGSA-N	392.407	-0.640	0	30	GBAC	
CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2560777	JGLWFWXGOINXEA-YDHLFZDLSA-N	395.412	-0.553	0	30	GBAC	
N=C(O)OC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1Cl	575346822	RKWAMNXFHLRQGF-KYVIFHSVSA-N	391.760	-0.201	0	30	GBAC	
CN(CCC[C@H](O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O	95921633	KNPUXTWHFSLCDT-GSTZKUONSA-N	385.373	-0.575	0	30	GBAC	
CCOC(=O)N1CCN(C[C@H](O)CN2CN(C)c3ncn(C)c3C2=O)CC1	33867299	OZDRAKQGMOLFJA-ZDUSSCGKSA-N	380.449	-0.595	0	30	GBAC	
COc1ccc2cc(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c1	106047509	IPKOMFMTOUPAMM-BRFLTPSNSA-N	392.360	-0.174	0	30	GBAC	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2[S@]1=O	2382215921	YFXYGMWQQZRFIT-DWGGVBEDSA-N	381.410	-0.961	0	30	GBAC	
N=C(O)OC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1Cl	575346823	RKWAMNXFHLRQGF-WKBUVWPXSA-N	391.760	-0.201	0	30	GBAC	
COC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(=O)N[C@H]2[C@@H]([C@H](O)[C@H](O)CO)O1	202452243	PWTWMNLOCAQKPJ-LKSODBDDSA-N	399.421	-0.372	0	30	GBAC	
C[C@@H](O)/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2	142107423	JFOUWNPMOCKCRW-REEFUKRJSA-N	388.457	-0.686	0	30	GBAC	
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	15721874	MUSGDMDGNGXULI-DCAQKATOSA-N	389.405	-0.856	0	30	GBAC	
O=C(O)CN(CCN(CC(=O)O)[C@@H](Cc1ccccc1)C(=O)O)CC(=O)O	96336967	UBSFJCPIWSELPN-ZDUSSCGKSA-N	382.369	-0.460	0	30	GBAC	
CCOC(=O)N1CCN(C[C@@H](O)CN2CN(C)c3ncn(C)c3C2=O)CC1	33867300	OZDRAKQGMOLFJA-CYBMUJFWSA-N	380.449	-0.595	0	30	GBAC	
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)C1	140074104	CPYDMLXRLHYXSV-JVCGYDKASA-N	382.365	-0.255	0	30	GBAC	
Cc1cccc(C)c1OC[C@H](C)NC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	575418532	RTYVKCPMNFIVIG-AADIFLRRSA-N	399.396	-0.311	0	30	GBAC	
COCN(CO)c1nc(N(COC)COC)nc(N(COC)COC)n1	31308918	JQALNNOQTGZTJZ-UHFFFAOYSA-N	376.414	-0.740	0	30	GBAC	
O=C1CCC(=O)OCCOCCOC(=O)CCC(=O)OCCOCCO1	33873858	FVKDPPONZSNCPC-UHFFFAOYSA-N	376.358	-0.234	0	30	GBAC	
COC(=O)[C@@H](NC(=O)[C@H](N)c1ccc(O)cc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1	2382215910	QKTLHABRTBGSQT-OWTLIXCDSA-N	397.453	-0.056	0	30	GBAC	
COC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	239308858	HAPFQEUXSDOVHH-ZSBIGDGJSA-N	392.407	-0.640	0	30	GBAC	
Cn1c(=O)c2c(ncn2C[C@@H](O)CN2CCN(c3ccccc3)CC2)n(C)c1=O	20432396	VCQBLEKEEGXEFA-INIZCTEOSA-N	398.467	-0.383	0	30	GBAC	
CCCCCCCCCCN(CCCN)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	111900408	QXICZCCFBIIBQH-ZJPYXAASSA-N	392.537	-0.260	0	30	GBAC	
O=C(O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	104843261	REJSWUMAQDFRDT-SLEUVZQESA-N	389.474	-0.054	0	30	GBAC	
Cc1cc(C2CCCCC2)n(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)c1	77285905	RRBPTSPRUYTJLL-RPUYLAQPSA-N	383.397	-0.475	0	30	GBAC	in-vitro
CO[C@]1(NC(C)=O)[C@H](Oc2ccccc2)O[C@H](CO)[C@](O)(/C=C/[N+](=O)[O-])[C@@H]1O	33956043	YHWRKXMTISIYOF-GVVSDTBTSA-N	398.368	-0.856	0	30	GBAC	
COc1ccc2cc(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c1	575417694	IPKOMFMTOUPAMM-NLEPDTAZSA-N	392.360	-0.174	0	30	GBAC	
N=C(O)OC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1Cl	575346821	RKWAMNXFHLRQGF-KMTCVKGLSA-N	391.760	-0.201	0	30	GBAC	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@]1(Br)C(N)=O	96331736	OKWDCCHTVMXLOD-SVDPJWKOSA-N	382.163	-0.612	0	30	GBAC	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNN1C(=O)C=CC1=O	604933962	VBIPLNIOWQNATD-PGUXBMHVSA-N	381.458	-0.742	0	30	GBAC	
COC(=O)c1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)n1C	12368814	XSOAUKSLMOYZBR-UHFFFAOYSA-N	387.439	-0.062	0	30	GBAC	
COC(=O)[C@@H](NC(=O)[C@H](N)c1ccc(O)cc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1	2382215911	QKTLHABRTBGSQT-UHXUPSOCSA-N	397.453	-0.056	0	30	GBAC	
COC(=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1	2382215908	QKTLHABRTBGSQT-NMKXLXIOSA-N	397.453	-0.056	0	30	GBAC	
CCN(CC)C(=O)CCC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C	5424299	KCFIDDRVZLDJEY-UHFFFAOYSA-N	379.417	-0.375	0	30	GBAC	
O=C(NCCCOCCOCCOCCOC[C@H](O)CO)C(F)(F)F	43163779	UMGPJJQEJGCIAE-GFCCVEGCSA-N	377.356	-0.525	0	30	GBAC	
COC(=O)[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	38933787	DPOQCELSZBSZGX-KDBYPZKRSA-N	376.314	-0.758	0	30	GBAC	
OC[C@H]1O[C@@H](n2cnc3c2N2C=CN[C@@H]2N=C3OCc2ccccc2)[C@H](O)[C@@H]1O	205473548	RLGBIKGUXWWXOT-ARJPQFTPSA-N	399.407	-0.364	0	30	GBAC	
COC(=O)[C@H]1O[C@@H](OCCCl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	34727299	AWURIAXZAPXHSB-XOBFJNJYSA-N	396.776	-0.065	0	30	GBAC	
O=C(O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	104843244	REJSWUMAQDFRDT-XUJVJEKNSA-N	389.474	-0.054	0	30	GBAC	
COC(=O)[C@@H]1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101178706	DPOQCELSZBSZGX-IHWVXMPCSA-N	376.314	-0.758	0	30	GBAC	
CC(=O)OC[C@H]1O[C@@H](OCCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	141639248	FGWDENPSBRTVSA-IBEHDNSVSA-N	392.357	-0.922	0	30	GBAC	
CNC(=S)N[C@H]1[C@H](OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8626825	STGOSGTUBNNPNP-DHGKCCLASA-N	392.430	-0.753	0	30	GBAC	
Nc1nc(I)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	34370060	QNUKAIZYHGUVIB-SRQIZXRXSA-N	377.142	-0.346	0	30	GBAC	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	22065671	LPTITAGPBXDDGR-ZVDSWSACSA-N	390.341	-0.367	0	30	GBAC	in-vitro
O=C(NC(=O)N1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	1024179	OJJQEBXDFIYJCT-UHFFFAOYSA-N	383.426	-0.111	0	30	GBAC	
CN(CCC[C@@H](O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O	95921634	KNPUXTWHFSLCDT-RHICEVKNSA-N	385.373	-0.575	0	30	GBAC	
C[C@@]1(NC(=O)OCc2ccccc2)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(O)nc1=O	498050823	WFPDZAPYMFEXRH-SCFUHWHPSA-N	391.380	-0.115	0	30	GBAC	
CC(=O)OC[C@H]1O[C@@H](C(N)=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	136390377	YQAZWCLGEQWBOY-MBJXGIAVSA-N	391.398	-0.602	0	30	GBAC	
CN1CCN(CC(=O)NN2CC(=O)N(c3ccc(Cl)cc3)CC2=O)CC1	20432184	YOHOTXYWEHUSRR-UHFFFAOYSA-N	379.848	-0.206	0	30	GBAC	
O=C(O)COCC(=O)Nc1ccc(N2CCOCC2)nc1N1CCOCC1	4324665	XMRBPNCFARLLCL-UHFFFAOYSA-N	380.401	-0.206	0	30	GBAC	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12)c1ccco1	38655241	OUSLHGWWWMRAIG-KOJHPZCCSA-N	381.366	-0.639	0	30	GBAC	
Nc1ncnc2c1c(I)cn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	575281380	KFVNMURCRIJQGV-PXMQNUKVSA-N	390.181	-0.107	0	30	GBAC	
COC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O1	202452223	PWTWMNLOCAQKPJ-NQTLPPCPSA-N	399.421	-0.372	0	30	GBAC	
O=C(NCCCOCCOCCOCCOC[C@@H](O)CO)C(F)(F)F	43163780	UMGPJJQEJGCIAE-LBPRGKRZSA-N	377.356	-0.525	0	30	GBAC	
COc1ccc2cc(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)ccc2c1	575417699	IPKOMFMTOUPAMM-OYNZLANYSA-N	392.360	-0.174	0	30	GBAC	
CC(=O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1708088	GCVZNVTXNUTBFB-KBNOKHGBSA-N	393.356	-0.268	0	30	GBAC	
CCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	29208253	AIOKZAFWWVBSMY-QWRGUYRKSA-N	377.463	-0.213	0	30	GBAC	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2[S@@]1=O	2382215922	YFXYGMWQQZRFIT-GCDLMDEFSA-N	381.410	-0.961	0	30	GBAC	
CC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO	96332229	JFCSZQPWKBTZON-DJLDLDEBSA-N	396.137	-0.647	0	30	GBAC	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	604936627	NTJLYLVPQNMYTA-MCYUEQNJSA-N	379.438	-0.106	0	30	GBAC	
Cc1cccc(C)c1OC[C@H](C)NC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	575418533	RTYVKCPMNFIVIG-SXLMNGTESA-N	399.396	-0.311	0	30	GBAC	
Cn1c(=O)c2c(ncn2C[C@H](O)CN2CCN(c3ccccc3)CC2)n(C)c1=O	20432398	VCQBLEKEEGXEFA-MRXNPFEDSA-N	398.467	-0.383	0	30	GBAC	
CC(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]1	39394226	RCOVGEMUNRNWBU-QJPTWQEYSA-N	393.356	-0.140	0	30	GBAC	in-vitro
COC(=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1	2382215909	QKTLHABRTBGSQT-NRWUCQMLSA-N	397.453	-0.056	0	30	GBAC	
COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F	39951605	MNACVTAXRQJECZ-BBBLOLIVSA-N	398.382	-0.655	0	30	GBAC	
O=C(O)CN(CCN(CC(=O)O)[C@H](Cc1ccccc1)C(=O)O)CC(=O)O	22452977	UBSFJCPIWSELPN-CYBMUJFWSA-N	382.369	-0.460	0	30	GBAC	
CC(C)OC(=O)[C@@]12C(=O)N(OC(=O)C[C@@H](C=O)C(N)=O)C(=O)[C@@H]1[C@@H]1C=C[C@H]2C1	223700572	BILSVWOUDXLFOW-CFYZNUAKSA-N	392.364	-0.736	0	30	GBAC