smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN1C(=O)C(=CNC[C@@H]2CCCO2)C(=O)N(C)C1=O	5982153	AVPCHRMNZIWOPM-QMMMGPOBSA-N	267.285	-0.311	10	50	CBCA	
Cc1ncc(CO)c(C=C2C(=O)NC(=O)NC2=O)c1O	3122199	RNCDLEWKBITJNY-UHFFFAOYSA-N	277.236	-0.663	10	50	CBCA	
CN(C)N=Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1	253996298	XSMQMOYXSNWSHW-UHFFFAOYSA-N	251.250	-0.479	10	50	CBCA	
CCOCC(CO)(/[N+](O)=N/OC)/[N+](O)=N/OC	225413196	OAIGGTXRABSMQP-UHFFFAOYSA-N	254.243	-0.458	10	50	CBCA	
O=C(O)Cc1nonc1/N=[N+](/O)c1nonc1CC(=O)O	225408446	JCFOSINMUDJLNT-UHFFFAOYSA-O	299.179	-0.476	10	50	CBCA	
[N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@@H](n2cc(F)c(=N)nc2O)[C@@H]1O	1772572728	MOEHIWUXKDQZBL-UAKXSSHOSA-N	286.223	-0.863	10	50	CBCA	
O=C(O)C(=O)NCc1ccc(N2CCNCC2)c(F)c1	408525762	INDDTOLKHNYHOF-UHFFFAOYSA-N	281.287	-0.064	10	50	CBCA	
CCN(CC)CCCNC=C1C(=O)NC(=O)NC1=O	19732213	BRCDWWBWCKJXQM-UHFFFAOYSA-N	268.317	-0.442	10	50	CBCA	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	4467870	HBOMLICNUCNMMY-BWZBUEFSSA-N	267.245	-0.196	10	50	CBCA	in-vitro
CN(C)C(=O)[n+]1ccc(CCS(=O)(=O)O)cc1	2556297	SJHHXGGXZKPIDE-UHFFFAOYSA-O	259.307	-0.066	10	50	CBCA	
O=C1NC(=S)NC(=O)C1=Cc1ccccc1OCCO	2495102	CFPSOYLJDTYYEW-UHFFFAOYSA-N	292.316	-0.028	10	50	CBCA	
CCOC(=O)[C@@H]1C(=O)C(=O)[C@@H](C(=O)OCC)C1=O	101083928	ZWHNYADAWILTOC-WDSKDSINSA-N	256.210	-0.934	10	50	CBCA	
O=C1NC(=O)C(=CNCCc2ccccn2)C(=O)N1	22023124	GSFIZISVHXOXOZ-UHFFFAOYSA-N	260.253	-0.536	10	50	CBCA	
[N-]=[N+]=N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	3787626	ZSNNBSPEFVIUDS-SHYZEUOFSA-N	253.218	-0.505	10	50	CBCA	investigational
CN1C(=O)C(=CNCCCn2ccnc2)C(=O)N(C)C1=O	19758757	YLCFTJPTPZKWIY-UHFFFAOYSA-N	291.311	-0.203	10	50	CBCA	
CN1CCN(c2ccc(CNC(=O)C(N)=O)cc2)CC1	918838516	IAUWSEFMZVAEML-UHFFFAOYSA-N	276.340	-0.460	10	50	CBCA	
CN1C(=O)NC(=O)/C(=C/c2cnc(N(C)C)nc2)C1=O	16225303	BOLQMFQQILAUAR-YWEYNIOJSA-N	275.268	-0.366	10	50	CBCA	
C[C@@H]1O[C@H](Oc2ccc(N)cc2)[C@@H](O)[C@H](O)[C@@H]1O	33358937	CITVZWPAGDTXQI-NFOQIUCISA-N	255.270	-0.525	10	50	CBCA	in-vitro
Nc1ccc(CCNS(=O)(=O)N2C[C@@H]3C[C@H]2CN3)cc1	1775985488	VMORHOJZAIIJGD-STQMWFEESA-N	296.396	-0.308	10	50	CBCA	
O=C1NN=C(C(F)(F)F)C1=CNN1CCOCC1	1857777767	HWOAHYIXSSNOHU-UHFFFAOYSA-N	264.207	-0.245	10	50	CBCA	
CCOC(=O)[C@H]1C(=O)C(=O)[C@H](C(=O)OCC)C1=O	101083932	ZWHNYADAWILTOC-PHDIDXHHSA-N	256.210	-0.934	10	50	CBCA	
CN1C(=O)C(=CNC[C@H]2CCCO2)C(=O)N(C)C1=O	19758221	AVPCHRMNZIWOPM-MRVPVSSYSA-N	267.285	-0.311	10	50	CBCA	
CN1C(=O)C(=CNCCCC(=O)O)C(=O)N(C)C1=O	19597157	SLWHPPHDBSOVEP-UHFFFAOYSA-N	269.257	-0.625	10	50	CBCA	biogenic
[N-]=[N+]=NCCOCCOCCC(=O)NC(CO)CO	83254043	BAPVNVRTDKZLCO-UHFFFAOYSA-N	276.293	-0.811	10	50	CBCA	in-vitro
CC1(C)OCC([N+](=O)[O-])(/[N+](O)=N/c2nonc2N)CO1	225421851	NCQLHKYSNWCNET-UHFFFAOYSA-N	289.228	-0.107	10	50	CBCA	
O=C1NN(c2nn[nH]n2)C(=O)/C1=C\c1ccccc1	334163502	VDVCBIIEVBIPCL-VURMDHGXSA-N	256.225	-0.339	10	50	CBCA	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NCCO	2832183	BGVOZNWSPULNTC-NTMALXAHSA-N	275.264	-0.265	10	50	CBCA	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	3779042	HBOMLICNUCNMMY-XLPZGREQSA-N	267.245	-0.196	10	50	CBCA	fda
CN1C(=O)C(=CNCC2CCNCC2)C(=O)N(C)C1=O	19758764	IAHWDMXDFMQYHH-UHFFFAOYSA-N	280.328	-0.490	10	50	CBCA	
O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1	1532175	XXAXVMUWHZHZMJ-UHFFFAOYSA-N	270.240	-0.409	10	50	CBCA	endogenous,in-man
CN1C[C@H](C(=O)NCc2ccc(O)cc2O)NC1=O	1643104456	ZMMARHGJMZVUDK-SECBINFHSA-N	265.269	-0.262	10	50	CBCA	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N	200022351	HQIDXEHGLJUNPT-JXOAFFINSA-N	282.260	-0.937	10	50	CBCA	
CC1(C)OCC([N+](=O)[O-])(/[N+]([O-])=N/S(C)(=O)=O)CO1	197153096	XVUXFSMGTBTKAJ-HJWRWDBZSA-N	283.262	-0.336	10	50	CBCA	
CCN(CC)CCNC=C1C(=O)NC(=S)NC1=O	96286684	ZWIXSDYQXBSJHO-UHFFFAOYSA-N	270.358	-0.667	10	50	CBCA	
CN1C[C@@H](C(=O)NCc2ccc(O)cc2O)NC1=O	1643104457	ZMMARHGJMZVUDK-VIFPVBQESA-N	265.269	-0.262	10	50	CBCA	
CCOC(=O)[C@@H]1C(=O)C(=O)[C@H](C(=O)OCC)C1=O	101083927	ZWHNYADAWILTOC-OLQVQODUSA-N	256.210	-0.934	10	50	CBCA	
COC(=O)CNC=C1C(=O)NN=C1C(F)(F)F	2040751041	VQHLODFNFXRDOS-UHFFFAOYSA-N	251.164	-0.319	10	50	CBCA	
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O	40940341	KTOLOIKYVCHRJW-XZMZPDFPSA-N	286.223	-0.948	10	50	CBCA	
O=C1C[C@@H](C(=O)NCc2c(O)cc(O)cc2O)N1	1875388067	LSJGHMMCFCBUIS-ZETCQYMHSA-N	252.226	-0.692	10	50	CBCA	
O=C1NC[C@@H](C(=O)NCc2ccc(O)cc2O)N1	1875344692	JAFLIYYTEYCEQU-QMMMGPOBSA-N	251.242	-0.605	10	50	CBCA	
[N-]=[N+]=c1c(=O)ccc2c(=O)c3ccccc3c(=O)c1=2	4989808	INLHLEQFCWNMOK-UHFFFAOYSA-N	250.213	-0.349	10	50	CBCA	
O=C1NC(=O)C(=Cc2ccccc2OCCO)C(=O)N1	2910156	BAPCEDJKJWJUNA-UHFFFAOYSA-N	276.248	-0.193	10	50	CBCA	
CSc1ncc(C=C2C(=O)NC(=O)NC2=O)cn1	2852152	JGWRIAMAJIVZBY-UHFFFAOYSA-N	264.266	-0.052	10	50	CBCA	
[N-]=[N+]=NCCOCCNC(=O)COCCOCC(=O)O	83254070	LVXNTHXPJDKMIM-UHFFFAOYSA-N	290.276	-0.453	10	50	CBCA