smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=c1oc2cc(O)ccc2c2c(O)c(O)c(O)cc12	675083728	LGXFTZDSEIQMMP-UHFFFAOYSA-N	260.201	1.769	10	30	CDCC	
COc1cc(Cl)cc(CN[C@H](C)C(=O)O)c1O	80961	NLBZSTOGPPUMSV-ZCFIWIBFSA-N	259.689	1.617	10	30	CDCC	
O=C1N=C(N2CCC[C@H]2C(=O)O)SC1=Cc1ccco1	2265271918	HAUMQCSUBABHPJ-VIFPVBQESA-N	292.316	1.799	10	30	CDCC	
CC(=O)[C@H](/N=N/c1nc[nH]n1)C(=O)Nc1ccccc1	111896966	APVVINPHMLWROB-LWPQFTCMSA-N	272.268	1.485	10	30	CDCC	
Nc1ccc(N2CCC[C@@H](N3CCOCC3)C2=O)cc1	504573878	UIXVOARHFWYFMI-CQSZACIVSA-N	275.352	1.096	10	30	CDCC	
Nc1ccc(N2CCN(CC(F)(F)F)CC2)cc1	35081288	USTSWOLARJXUFU-UHFFFAOYSA-N	259.275	1.953	10	30	CDCC	
Nc1cc2c(cc1C(=O)O)C(=O)c1ccccc1C2=O	5422013	SSONOLLEQNJAFC-UHFFFAOYSA-N	267.240	1.742	10	30	CDCC	
CC(C)(C)NC[C@H](O)COc1cc(O)c(O)cc1F	5352851	JEUSMJOCKAGUHH-QMMMGPOBSA-N	273.304	1.365	10	30	CDCC	
CCN(CCCCS(=O)(=O)O)c1ccc(N)cc1	111895772	JPGJBDBLHLPCNM-UHFFFAOYSA-N	272.370	1.763	10	30	CDCC	
O=C(CC1=NO[C@H](c2ccccc2O)N1)N1CCCC1	138607	NTZRGLHJTGNHQR-CQSZACIVSA-N	275.308	1.337	10	30	CDCC	
Cc1cc(O)c2c(c1)C(=O)c1c(O)ccc(O)c1C2=O	4963674	YOOXNSPYGCZLAX-UHFFFAOYSA-N	270.240	1.887	10	30	CDCC	biogenic,in-vitro
Nc1ccc(Nc2ccc(S(=O)(=O)O)cc2N)cc1	1848452	ACKJQSTXPUVROE-UHFFFAOYSA-N	279.321	1.841	10	30	CDCC	
CCOC(=O)CCNC(=O)c1ccc(/N=N/N(C)C)cc1	1852266	VFJPPDDTQXMZEK-WUKNDPDISA-N	292.339	1.930	10	30	CDCC	
COC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1	93211	PAGNGQGKXTWWBA-UHFFFAOYSA-N	286.209	1.971	10	30	CDCC	
CCOC(=O)C1=C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2OC(C)(C)O[C@H]12	2265351883	LOZIACZWFYTKOJ-RGOKHQFPSA-N	283.284	1.049	10	30	CDCC	
CC(=O)c1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O	5424008	GUUWHMTVVVFXIF-UHFFFAOYSA-N	280.283	1.829	10	30	CDCC	
O=C1c2ccccc2C(=O)c2cc(CO)c(O)cc21	14455087	LMXDYBJTJGPZPD-UHFFFAOYSA-N	254.241	1.660	10	30	CDCC	biogenic,in-vitro
CC(C)(O)C(C)(C)OB(O)c1ccccc1CN=[N+]=[N-]	2265328764	HZMYDHKMFHJTIF-UHFFFAOYSA-N	277.133	1.751	10	30	CDCC	
O=C1N=C(N2CCC(O)CC2)SC1=Cc1ccco1	2265279340	BXYMOCADVINNNF-UHFFFAOYSA-N	278.333	1.707	10	30	CDCC	
[N-]=[N+]=N[C@H]1COC[C@H]1n1cc(Br)cn1	725343603	FSBGEKIOKHBLJA-NKWVEPMBSA-N	258.079	1.896	10	30	CDCC	
CC(C)(C)c1ccc(/N=N/[C@@H]2C(=O)NN=C2N)cc1	100371980	YKCVXXQDNHBTKZ-OGNJIVFWSA-N	259.313	1.838	10	30	CDCC	
CCN1C=CC(=C2SC(=S)N(CC(=O)O)C2=O)C=C1	38637242	GKZMVXBZRHTLAE-UHFFFAOYSA-N	296.373	1.548	10	30	CDCC	
CNc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O	5115494	RUAYBNOWTIGMLH-UHFFFAOYSA-N	282.303	1.250	10	30	CDCC	
CN(C)Cc1ccc(O)c(CN(C)C)c1CN(C)C	33506049	CIPOCPJRYUFXLL-UHFFFAOYSA-N	265.401	1.577	10	30	CDCC	
O=C1NC(=S)SC1=Cc1ccccc1-n1cncn1	2265239512	BTJNBOHSZYEOKJ-UHFFFAOYSA-N	288.357	1.756	10	30	CDCC	
Cc1ccc2nc3c(O)c(O)c(O)c(O)c3nc2c1	32266316	MMFUNRXLBMFNRV-UHFFFAOYSA-N	258.233	1.914	10	30	CDCC	
Nc1cc2c(c(N)c1O)C(=O)c1ccccc1C2=O	144828122	QWXTXVKKDARQNV-UHFFFAOYSA-N	254.245	1.332	10	30	CDCC	
CN(C)/C=C1/C(=O)NN=C1CSc1ccccn1	91783	XLTBWSVTKQDHQU-VQHVLOKHSA-N	262.338	1.105	10	30	CDCC	
[N-]=[N+]=C(C(=O)Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F	114705960	YHJZWYNRTYKWEC-UHFFFAOYSA-N	275.142	1.733	10	30	CDCC	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]	101016389	ZECQFLSUODDBDO-VIFPVBQESA-N	255.318	1.796	10	30	CDCC	
O=C1c2ccccc2C(=O)c2c1nc1n(c2=O)CCCC1	39124460	JFDPEXBNDFGQIG-UHFFFAOYSA-N	280.283	1.355	10	30	CDCC	
O=C1c2cccc(O)c2C(=O)c2c1ccc(O)c2O	4783512	BLUGLAWBGJZTRV-UHFFFAOYSA-N	256.213	1.579	10	30	CDCC	
CC(C)(C)c1ccc(/N=N/[C@H]2C(=O)NN=C2N)cc1	100371976	YKCVXXQDNHBTKZ-ZAUPALIDSA-N	259.313	1.838	10	30	CDCC	
CNc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O	5318769	NGNLGMGUWBMKHI-UHFFFAOYSA-N	284.271	1.497	10	30	CDCC	
CCOC(=O)c1sc2ncc(C(=O)OC)cc2c1N	39947590	UPEDPBITBARSKN-UHFFFAOYSA-N	280.305	1.842	10	30	CDCC	in-vitro
COC(=O)C(=[N+]=[N-])c1ccc(Br)cc1	116888424	KAWBXRZMMASSLM-UHFFFAOYSA-N	255.071	1.641	10	30	CDCC	
Cc1cc(C)n2c(Cc3ccc(N)cc3)nnc2n1	36827770	ZRSKVYAHLYNIRS-UHFFFAOYSA-N	253.309	1.914	10	30	CDCC	in-vitro
O=C1c2ccccc2C(=O)c2c1ccc(CO)c2O	4098663	JCZCSQSSSAHDCB-UHFFFAOYSA-N	254.241	1.660	10	30	CDCC	biogenic,in-vitro
O=C1NC(=S)N=C(O)/C1=C/c1ccc([N+](=O)[O-])s1	2160944	XIDGHCYMXVCMSS-UHFFFAOYSA-N	283.290	1.411	10	30	CDCC	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)C(F)(F)F	96347167	QYINCHZWONOSQX-JTQLQIEISA-N	287.237	1.434	10	30	CDCC	
O=C1c2cc(O)cc(O)c2C(=O)c2cccc(O)c21	21988822	NAOLWIGVYRIGTP-UHFFFAOYSA-N	256.213	1.579	10	30	CDCC	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]	104843591	NIIBDMUKFRCROU-ZDUSSCGKSA-N	275.308	1.807	10	30	CDCC	
COCCOCCOCCOc1ccc(N)cc1	90556265	ZWTLHSZQFYADME-UHFFFAOYSA-N	255.314	1.327	10	30	CDCC	
COc1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1OC	103679	HMVSXDZYEVKEBJ-UHFFFAOYSA-N	292.287	1.923	10	30	CDCC	
CN1CCN([C@H](CN)c2ccc3c(c2)CCCN3C)CC1	34936247	QANTUAMJUURSML-QGZVFWFLSA-N	288.439	1.316	10	30	CDCC	
COc1ccc(C)cc1/N=N/[C@@H]1C(=O)N(C(=N)N)N=C1C	137341353	AJFGAWSAGZUGNK-JCNXWTJJSA-N	288.311	1.567	10	30	CDCC	
Oc1ccc(-c2ccc(O)c(O)c2O)c(O)c1O	6091777	QPINXWKZYKLBNB-UHFFFAOYSA-N	250.206	1.587	10	30	CDCC	
COC(=O)[C@@H](CCN=[N+]=[N-])NC(=O)OC(C)(C)C	39936924	YZQHQNKUOJENPQ-SSDOTTSWSA-N	258.278	1.753	10	30	CDCC	
CSCC[C@H](NCc1ccccc1O)C(=O)O	3126277	WGJWHKHJFLIAEM-JTQLQIEISA-N	255.339	1.688	10	30	CDCC	
COC(=O)C1=C(C)NC(=O)C1=CNc1ccc(F)cc1F	2265276930	WIMRWVJYMYOWHT-UHFFFAOYSA-N	294.257	1.837	10	30	CDCC	
COc1cc(O)c2c(c1)C(=O)c1cc(C=O)cc(O)c1C2=O	15212805	MCPKJGRRWINKOH-UHFFFAOYSA-N	298.250	1.694	10	30	CDCC	
COc1ccc(C(=O)C(=O)C(=O)OC(C)(C)C)cc1	2506568	NBRNOHBZJKNSKF-UHFFFAOYSA-N	264.277	1.789	10	30	CDCC	
CC(=O)N1[C@H](c2ccccc2O)C[C@@]2(C)CC(=O)N[C@H]12	33920201	BRNDFZWNWNSMHC-GLQYFDAESA-N	274.320	1.538	10	30	CDCC	
Oc1ccc(Br)cc1CN1CCOCC1	82318499	JBUKGAGQXRBQIW-UHFFFAOYSA-N	272.142	1.987	10	30	CDCC	
O=C(Cc1ccccc1)NC1(O)C(=O)c2ccccc2C1=O	103177	JQRTXRBJUUTOGL-UHFFFAOYSA-N	295.294	1.113	10	30	CDCC	
O=C(O)CCCNC(=O)/C=C/c1ccc(O)c(O)c1	33902496	RYLVNNKAVDBBNU-GQCTYLIASA-N	265.265	1.092	10	30	CDCC	
Nc1ccc2c(c1O)C(=O)c1c(N)ccc(O)c1C2=O	38612154	LKQHERLUEBGWGF-UHFFFAOYSA-N	270.244	1.038	10	30	CDCC	
O=C1c2ccccc2C(=O)c2c(O)c(CO)cc(O)c21	13327810	KNWUNQIVFSTASV-UHFFFAOYSA-N	270.240	1.366	10	30	CDCC	
CC(C)(C)NC[C@H](O)c1cc(O)c(O)c(CO)c1	77293388	CXAKAZXGEIIFTO-NSHDSACASA-N	255.314	1.012	10	30	CDCC	in-vitro
CCOC(=O)C1=C[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2OC(C)(C)O[C@H]12	2265351884	LOZIACZWFYTKOJ-UTINFBMNSA-N	283.284	1.049	10	30	CDCC	
CC(=O)N1[C@H](c2ccccc2O)C[C@@]2(C)CC(=O)N[C@@H]12	229718017	BRNDFZWNWNSMHC-CQDKDKBSSA-N	274.320	1.538	10	30	CDCC	
Cc1cc2c(c(O)c1O)C(=O)c1c(O)cccc1C2=O	4098690	CQNVSNFEXPKHGW-UHFFFAOYSA-N	270.240	1.887	10	30	CDCC	endogenous,in-man
O=[N+]([O-])/C=C/c1ccc(N2CCOCC2)c(F)c1	238855025	QESJIJTXIRIBKU-UHFFFAOYSA-N	252.245	1.910	10	30	CDCC	
Nc1ccc(N2CCC[C@H](N3CCOCC3)C2=O)cc1	504573877	UIXVOARHFWYFMI-AWEZNQCLSA-N	275.352	1.096	10	30	CDCC	
Oc1ccc([C@@H]2CNCc3c2ccc(O)c3O)cc1O	33900779	FULLEMQICAKPOE-JTQLQIEISA-N	273.288	1.744	10	30	CDCC	in-man
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]	96341896	WIURGLFSOQZXBI-WPRPVWTQSA-N	255.318	1.796	10	30	CDCC	
O=C(CC1=NO[C@@H](c2ccccc2O)N1)N1CCCC1	138604	NTZRGLHJTGNHQR-AWEZNQCLSA-N	275.308	1.337	10	30	CDCC	
O=C(C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1	6095738	UPXVJHYPJTZTAF-UHFFFAOYSA-N	266.252	1.890	10	30	CDCC	
COc1ccc(N2CCN(C3CN(C(C)=O)C3)CC2)cc1	35635557	QYNXRZLQTYRKBI-UHFFFAOYSA-N	289.379	1.048	10	30	CDCC	
CSCC[C@@H](NCc1ccccc1O)C(=O)O	3126278	WGJWHKHJFLIAEM-SNVBAGLBSA-N	255.339	1.688	10	30	CDCC	
CC(C)(C)NC[C@@H](O)COc1cc(O)c(O)cc1F	5353143	JEUSMJOCKAGUHH-MRVPVSSYSA-N	273.304	1.365	10	30	CDCC	
Nc1cccc2c1C(=O)c1c(N)ccc(N)c1C2=O	4552383	MKARJQUHEFPSDM-UHFFFAOYSA-N	253.261	1.209	10	30	CDCC	
CC1(C)OC(=O)C(=CNc2ccnc(Cl)c2)C(=O)O1	100491363	HPQAIINVWNBJEQ-UHFFFAOYSA-N	282.683	1.867	10	30	CDCC	
Nc1c(O)c(O)c(N)c2c1C(=O)c1ccccc1C2=O	5425549	OFIYINUGSZSGAW-UHFFFAOYSA-N	270.244	1.038	10	30	CDCC	
CN1CCN([C@@H](CN)c2ccc3c(c2)CCCN3C)CC1	34936246	QANTUAMJUURSML-KRWDZBQOSA-N	288.439	1.316	10	30	CDCC	
CNc1ccc(NC)c2c1C(=O)c1c(N)ccc(O)c1C2=O	38613797	FOTVEZWKOYVUKP-UHFFFAOYSA-N	297.314	1.833	10	30	CDCC	
Oc1ccc(CN2CCN(c3ncccn3)CC2)cc1O	31415686	KASPTNXQKINYTJ-UHFFFAOYSA-N	286.335	1.210	10	30	CDCC	
CC(=O)[C@@H](/N=N/c1nc[nH]n1)C(=O)Nc1ccccc1	111896970	APVVINPHMLWROB-CJVSGRIXSA-N	272.268	1.485	10	30	CDCC	
NCCNc1cccc2c1C(=O)c1ccccc1C2=O	4859668	UXFYNFPNBZUUIB-UHFFFAOYSA-N	266.300	1.833	10	30	CDCC	
CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N=[N+]=[N-]	205492658	QFFSENIVSIMCJV-DTWKUNHWSA-N	270.289	1.848	10	30	CDCC	
Oc1ccc([C@H]2CNCc3c2ccc(O)c3O)cc1O	34350047	FULLEMQICAKPOE-SNVBAGLBSA-N	273.288	1.744	10	30	CDCC	
Nc1c(O)cc(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc12	34140349	DHXPRBHRJQAXHK-UHFFFAOYSA-N	284.249	1.283	10	30	CDCC	
CNc1ccc(N)c2c1C(=O)c1c(N)ccc(O)c1C2=O	38646963	GILFHASBSONWCJ-UHFFFAOYSA-N	283.287	1.374	10	30	CDCC	
CCN(CC)c1ccc(/C=C2\NC(=S)NC2=O)cc1	12657454	RHTNYOJDJNSDCD-XFXZXTDPSA-N	275.377	1.878	10	30	CDCC	
CCOC(=O)C1=C[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2OC(C)(C)O[C@@H]12	2265351885	LOZIACZWFYTKOJ-XFWSIPNHSA-N	283.284	1.049	10	30	CDCC	
OC1=C(O)c2c(O)c(O)c(O)c3c(O)c(O)c(O)c1c23	33606137	HIJOIWPXNMMCST-UHFFFAOYSA-N	280.188	1.329	10	30	CDCC	
O=[N+]([O-])/C=C/c1ccc(N2CCOCC2)c(F)c1	252548593	QESJIJTXIRIBKU-ONEGZZNKSA-N	252.245	1.910	10	30	CDCC	
CC(C)(C)NC[C@@H](O)c1cc(O)c(O)c(CO)c1	77293390	CXAKAZXGEIIFTO-LLVKDONJSA-N	255.314	1.012	10	30	CDCC	in-vitro
COC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\N(C)C	33364965	YTJZBBQRYBHJDW-LUAWRHEFSA-N	273.292	1.008	10	30	CDCC	
O=C1NNC(c2ccccc2)=N/C1=C\c1ccco1	134147	PPTRSIGIWWCUQL-XFXZXTDPSA-N	253.261	1.702	10	30	CDCC	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)C=[N+]=[N-])C1	259478059	RTMQFXYHPYEQGQ-SECBINFHSA-N	253.302	1.503	10	30	CDCC	
CCOC(=O)C1=C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2OC(C)(C)O[C@@H]12	2265351882	LOZIACZWFYTKOJ-KATARQTJSA-N	283.284	1.049	10	30	CDCC	
O=C1c2ccc(O)c(O)c2C(=O)c2ccc(O)c(O)c21	4964148	UIAOMKQPMHYQTQ-UHFFFAOYSA-N	272.212	1.284	10	30	CDCC	in-vitro
COc1ccc(C)cc1/N=N/[C@H]1C(=O)N(C(=N)N)N=C1C	111887718	AJFGAWSAGZUGNK-QZAQEVDKSA-N	288.311	1.567	10	30	CDCC	
COc1ccc2c(c1O)C(=O)c1ccc(O)cc1C2=O	6018924	HULRBUQQNBFVIW-UHFFFAOYSA-N	270.240	1.882	10	30	CDCC	biogenic,in-vitro
COc1cc(Cl)cc(CN[C@@H](C)C(=O)O)c1O	80958	NLBZSTOGPPUMSV-LURJTMIESA-N	259.689	1.617	10	30	CDCC	
COc1ccc(OC)c(C=C2C(=O)OC(C)(C)OC2=O)c1	103680	VKSWOMCRYHEAJL-UHFFFAOYSA-N	292.287	1.923	10	30	CDCC	
CCN1C(=O)C(=C2C=CN(CCO)C=C2)SC1=S	5851429	FCLYDLWAESRMLT-UHFFFAOYSA-N	282.390	1.456	10	30	CDCC	
Nc1ccc(O)c2c1C(=O)c1c(N)ccc(Cl)c1C2=O	38633686	ZIIAOWLFHYETAS-UHFFFAOYSA-N	288.690	1.985	10	30	CDCC	
CN1C(=O)C(=CNc2ccc(F)cc2F)C(=O)N(C)C1=O	4364617	RIFSOCSSUJUBDR-UHFFFAOYSA-N	295.245	1.311	10	30	CDCC	
O=C1c2ccccc2C(=O)c2c(NCCO)ccc(O)c21	5003834	BZZAYWMGXWVQKV-UHFFFAOYSA-N	283.283	1.572	10	30	CDCC	
COc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O	4098702	NLORVHQRZMJFEZ-UHFFFAOYSA-N	270.240	1.882	10	30	CDCC	in-vitro
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2O)NC(=O)N1	38803986	DOTLXNGLAXVMSO-CYBMUJFWSA-N	290.319	1.972	10	30	CDCC	
CCCc1nn(C)c2c(=O)[nH]c(Cc3ccc(N)cc3)nc12	21983668	KAPIVYUYAPFQLR-UHFFFAOYSA-N	297.362	1.782	10	30	CDCC	
COC(=O)C(=[N+]=[N-])c1ccccc1Br	607717426	MZLSLMMBUCKQPE-UHFFFAOYSA-N	255.071	1.641	10	30	CDCC	
COc1cc(C2(O)C(=O)c3ccccc3C2=O)ccc1O	33872680	GIWGHQDIZJOOEN-UHFFFAOYSA-N	284.267	1.668	10	30	CDCC	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)C=[N+]=[N-])C1	259478065	RTMQFXYHPYEQGQ-VIFPVBQESA-N	253.302	1.503	10	30	CDCC	
O=C1N=C(N2CCC[C@@H]2C(=O)O)SC1=Cc1ccco1	2265271917	HAUMQCSUBABHPJ-SECBINFHSA-N	292.316	1.799	10	30	CDCC	
N[C@@H](CO)c1c(F)ccc(Br)c1O	72199087	IMEKWBVNAMFJET-LURJTMIESA-N	250.067	1.286	10	30	CDCC	
CC1=NN(C(=N)N)C(=O)/C1=C\c1ccc(N(C)C)cc1	38635471	QIIXSIXWPCBROL-WQLSENKSSA-N	271.324	1.248	10	30	CDCC	
COc1ccc(CCCC(=O)C(=O)C(=O)O)cc1	2265384603	YQMDZIZHQCLPLC-UHFFFAOYSA-N	250.250	1.241	10	30	CDCC	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2O)NC(=O)N1	38803985	DOTLXNGLAXVMSO-ZDUSSCGKSA-N	290.319	1.972	10	30	CDCC