smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	59258136	LUXUAZKGQZPOBZ-NHMFXNIFSA-N	444.609	3.367	30	30	IGEC	
NN=C(C[C@@](O)(C(F)(F)F)C(F)(F)Cl)C[C@@](O)(C(F)(F)F)C(F)(F)Cl	95786676	LGMUJSLDWXUYRS-WHFBIAKZSA-N	437.061	3.331	30	30	IGEC	
CCOC(=O)C1=C(N)Oc2c(Br)cc(Cl)cc2[C@H]1[C@H](C#N)C(=O)OCC	1030616	BKIZRRJQZCXIAX-JQWIXIFHSA-N	443.681	3.015	30	30	IGEC	
CC(C)(C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	33986269	FGBTZHGXCKUNFT-MOAAPXTLSA-N	442.552	3.363	30	30	IGEC	
Cc1ccc(S(=O)(=O)/N=C(\O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20405933	FANBOWCLZDMVSP-UHFFFAOYSA-N	442.463	3.224	30	30	IGEC	
O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2C1=NNc1ccc2ccccc2c1O	271775076	HXCVORTXAHFAHC-UHFFFAOYSA-N	439.405	3.081	30	30	IGEC	
NN=C(C[C@](O)(C(F)(F)F)C(F)(F)Cl)C[C@](O)(C(F)(F)F)C(F)(F)Cl	95786681	LGMUJSLDWXUYRS-RFZPGFLSSA-N	437.061	3.331	30	30	IGEC	
Nc1cc2c(cc1-c1ccc(O)cc1O)NC1=C/C(=C3\C=CC(=O)C=C3O)C(=O)C=C1O2	106401222	QQBSWDKJVFUMHS-PEZBUJJGSA-N	428.400	3.379	30	30	IGEC	
COc1ccc(CCN2C(=O)CS/C2=N/N=C\c2ccc(N(C)C)cc2)cc1OC	38802417	RWGPOLWAIOTBEA-VPMZCMPRSA-N	426.542	3.278	30	30	IGEC	
CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	100052884	WKLPLHUPPYUENY-MRKXFKPJSA-N	445.641	3.428	30	30	IGEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O	139491010	SJKQXPHDQOGXOL-IFPLKCGESA-N	432.598	3.465	30	30	IGEC	
CN(C)C=CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O	2265278870	JSCYBCJXBXUUDG-UHFFFAOYSA-N	427.863	3.098	30	30	IGEC	
N#Cc1ccc(N2CCS(=NS(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1	8649030	WHQUTAQHERKJEW-UHFFFAOYSA-N	438.918	3.131	30	30	IGEC	
C=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1O	140425538	SGWBMWVCYRCNNY-HPAIXVDQSA-N	440.492	3.179	30	30	IGEC	
CCN(CC)c1ccc(C2=C(O)/C(=C3\C=CC(=[N+](CC)CC)C=C3O)C(=O)C2=O)c(O)c1	39959787	ZLYZTENAHYFTTR-UHFFFAOYSA-O	437.516	3.461	30	30	IGEC	
Cc1cccc(N2C(=O)[C@@H]3C(=C4C(=O)c5ccccc5C4=O)N[C@H](c4ccccn4)[C@@H]3C2=O)c1	215705218	CASMQBRWXVWRAC-RZUBCFFCSA-N	449.466	3.173	30	30	IGEC	
N/C(=N/OC(=O)CCn1cccc(C(F)(F)F)c1=O)c1ccc(OC(F)(F)F)cc1	12369868	UWTXSVRHIJYBOL-UHFFFAOYSA-N	437.296	3.020	30	30	IGEC	
N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)N2CCCC2)c1OCC(F)(F)F	1040628	NGVQECSKGFZYSM-UHFFFAOYSA-N	432.342	3.225	30	30	IGEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	43080391	WERKSKAQRVDLDW-MGMRWDBRSA-N	446.625	3.003	30	30	IGEC	
Cc1cccc(N2C(=O)[C@@H]3C(=C4C(=O)c5ccccc5C4=O)N[C@@H](c4ccccn4)[C@H]3C2=O)c1	101074326	CASMQBRWXVWRAC-ONTIZHBOSA-N	449.466	3.173	30	30	IGEC	
Oc1c(Br)cc(/C=N/N=C(/S)NC[C@@H]2CCCO2)cc1Br	13657882	KLNDKKSFSQESDF-CKOTXCHGSA-N	437.157	3.306	30	30	IGEC	
CCOC(=O)c1c(OCCOC(=O)c2cccc(C(F)(F)F)c2)noc1N=CN(C)C	254788305	MMVKZQHTGUPTCC-UHFFFAOYSA-N	443.378	3.327	30	30	IGEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CN	238790129	LRYMEBMAVMZPKA-WMIMKTLMSA-N	447.657	3.193	30	30	IGEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	59258138	LUXUAZKGQZPOBZ-UMEYEZRASA-N	444.609	3.367	30	30	IGEC	
Cc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1	12366830	ITSLINPVUWRCFB-IBGZPJMESA-N	449.525	3.337	30	30	IGEC	
Cc1cccc(N2C(=O)[C@@H]3C(=C4C(=O)c5ccccc5C4=O)N[C@H](c4ccccn4)[C@H]3C2=O)c1	239284783	CASMQBRWXVWRAC-JAXLGGSGSA-N	449.466	3.173	30	30	IGEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)CN1CCSCC1	20421170	FCPSIENHTRLSRS-UHFFFAOYSA-N	429.329	3.435	30	30	IGEC	
CS/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOCC1	13464579	XWHLEEXAMNAPEY-MTJSOVHGSA-N	436.399	3.464	30	30	IGEC	
COc1ccc(OC)c(C=NNc2nc(CCN3C(=O)c4ccccc4C3=O)cs2)c1	254291614	GXZMZVJUHMWTRX-UHFFFAOYSA-N	436.493	3.445	30	30	IGEC	
CON=C(Cn1ncc(N2CCCC2)c(Br)c1=O)c1ccc(Cl)cc1	254628109	WUATWPBVELCKLK-UHFFFAOYSA-N	425.714	3.310	30	30	IGEC	aggregator
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CN	111896487	LRYMEBMAVMZPKA-JSRBNTPPSA-N	447.657	3.193	30	30	IGEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O	137010486	SJKQXPHDQOGXOL-DODNOZFWSA-N	432.598	3.465	30	30	IGEC	
CCOC(=O)/C(=N\Nc1ccccc1Cl)C(=O)CSc1nnc(C(F)(F)F)n1C	13469612	XYCFOQIEOLWTPD-UUYOSTAYSA-N	449.842	3.180	30	30	IGEC	
CCCC(=O)Oc1c(I)cc(C#N)cc1I	31374161	AKKGPRGLGMMLBJ-UHFFFAOYSA-N	441.006	3.473	30	30	IGEC	
N#Cc1ccc(S(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	19924669	PPVKMQQABIYDNP-UHFFFAOYSA-N	430.839	3.136	30	30	IGEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1	1030513	OJTFHUFNAFJJTC-JOCHJYFZSA-N	446.459	3.217	30	30	IGEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CN	267327462	LRYMEBMAVMZPKA-ZQRMPTRQSA-N	447.657	3.193	30	30	IGEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)O	31459915	KEECMXYFGNWLEA-BIGDRKAKSA-N	446.540	3.082	30	30	IGEC	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OB(c2ccccc2)OCC1=O	195754880	GYJFYMVMOXKHOT-URLWQKQBSA-N	446.352	3.447	30	30	IGEC	
COC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(Cl)cc2)nc1C(OC)OC	1031791	QBBLXPAVKNIWMT-UHFFFAOYSA-N	435.889	3.415	30	30	IGEC	
NN=C(C[C@](O)(C(F)(F)F)C(F)(F)Cl)C[C@@](O)(C(F)(F)F)C(F)(F)Cl	95786679	LGMUJSLDWXUYRS-SYDPRGILSA-N	437.061	3.331	30	30	IGEC	
C=CC(=O)OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	2003970	PGYDZCBTWHHAQX-UHFFFAOYSA-N	439.296	3.183	30	30	IGEC	
CC(C)(C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	38611892	AQJJGJDBTXHKCP-XDANTLIUSA-N	446.584	3.379	30	30	IGEC	
Cc1cccc(N2C(=O)[C@@H]3C(=C4C(=O)c5ccccc5C4=O)N[C@@H](c4ccccn4)[C@@H]3C2=O)c1	1046277	CASMQBRWXVWRAC-URVUXULASA-N	449.466	3.173	30	30	IGEC	
O=C1C(Cc2ccc(-c3nnn[nH]3)cc2)=C(c2ccccc2)S(=O)(=O)c2ccccc21	5984842	PEDWPVOATIXJFJ-UHFFFAOYSA-N	428.473	3.491	30	30	IGEC	
COC(=O)c1scc(S(=O)(=O)Cc2ccco2)c1N/N=C(\C#N)C(=O)C(C)(C)C	2153589	OWMGZHIUYCSYHT-UDWIEESQSA-N	437.499	3.008	30	30	IGEC	
CCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN	103823619	PEOXEUKZSKKSAI-UHFFFAOYSA-N	427.722	3.311	30	30	IGEC	
CCOC(=O)C1=C(N)Oc2c(Br)cc(Cl)cc2[C@@H]1[C@@H](C#N)C(=O)OCC	1030613	BKIZRRJQZCXIAX-ZYHUDNBSSA-N	443.681	3.015	30	30	IGEC	
Oc1c(I)cc(I)cc1/C=N/CC1CC1	12367868	LGCLXMQLBRRWBI-MKMNVTDBSA-N	427.023	3.430	30	30	IGEC	
O=S(=O)(N/N=C/c1ccc(O)cc1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1048213	JAIVFDXWBSAYLM-QPJQQBGISA-N	428.310	3.448	30	30	IGEC	
O=C(C[C@@H]1S/C(=N/c2cccc(Cl)c2)NC1=O)Nc1ccc(N2CCOCC2)cc1	1045250	YXJNKRLEXNMVFY-SFHVURJKSA-N	444.944	3.425	30	30	IGEC	
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)nc1C(F)(F)F	20230287	OCVKDYYAUDEVDL-UHFFFAOYSA-N	432.402	3.111	30	30	IGEC	
O=C(C[C@H]1S/C(=N/c2cccc(Cl)c2)NC1=O)Nc1ccc(N2CCOCC2)cc1	1045248	YXJNKRLEXNMVFY-GOSISDBHSA-N	444.944	3.425	30	30	IGEC	
CN(CCCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111413085	YZMJHIOSEWYVSR-UHFFFAOYSA-N	435.255	3.082	30	30	IGEC	
O=C(CCc1ccc(/C=C2/C=CC(c3cccs3)=N2)n1B(F)F)ON1C(=O)CCC1=O	2265347459	IMEIAIGCYXCMTC-SEYXRHQNSA-N	443.240	3.261	30	30	IGEC	
CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2Cc2ccccc2)nc1C(F)(F)F	3129628	PJUXZYSFPVTZKW-UHFFFAOYSA-N	449.414	3.233	30	30	IGEC	
N/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccc(CS(=O)(=O)c2ccccn2)c1	13466039	BMGWUGAVANWHFS-UHFFFAOYSA-N	429.885	3.186	30	30	IGEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CN	267327458	LRYMEBMAVMZPKA-KJBBBAAKSA-N	447.657	3.193	30	30	IGEC	
CCOC(=O)C1=C(N)Oc2c(Br)cc(Cl)cc2[C@@H]1[C@H](C#N)C(=O)OCC	1030617	BKIZRRJQZCXIAX-CMPLNLGQSA-N	443.681	3.015	30	30	IGEC	
CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	196236289	SSAVSFMVAQYPMG-UHFFFAOYSA-N	430.354	3.069	30	30	IGEC	
C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111415470	CFFXMGKYQIYDHJ-UHFFFAOYSA-N	449.306	3.063	30	30	IGEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1	1030516	OJTFHUFNAFJJTC-QFIPXVFZSA-N	446.459	3.217	30	30	IGEC	
CCOC(=O)C1=C(N)Oc2c(Br)cc(Cl)cc2[C@H]1[C@@H](C#N)C(=O)OCC	1030610	BKIZRRJQZCXIAX-PWSUYJOCSA-N	443.681	3.015	30	30	IGEC	
COC(=O)c1cc(N2CCCC2)c(Oc2ccccc2)c(S(=O)(=O)/N=C/N(C)C)c1	31361452	HBDOTWMVKQPCIB-PXLXIMEGSA-N	431.514	3.144	30	30	IGEC