smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1csc(NC(=O)Cc2ccc(N)cc2)n1	19398738	HCEPPQCQXHYLGM-UHFFFAOYSA-N	247.323	2.215	10	30	BECC	
CCOC(=O)/C(=C/O)c1ccc(C)cc1	205084690	FDUGEJSQIRWIKE-DHZHZOJOSA-N	206.241	2.457	10	30	BECC	
C[C@@H](NCc1cc2ccccc2cc1O)C(=O)O	80965	GLMYDSFNVWNJQN-SECBINFHSA-N	245.278	2.108	10	30	BECC	
C[C@@H](CNC(=O)OC(C)(C)C)N=[N+]=[N-]	59618151	FDOYGAKJURINKV-LURJTMIESA-N	200.242	2.210	10	30	BECC	
CC(=O)N(c1ccc(N)cc1)[C@H]1C[C@@H]1C	238853158	ILXBGNIHEIOXEL-UFBFGSQYSA-N	204.273	2.030	10	30	BECC	
Oc1cc2c(cc1O)CN1CCCC[C@H]1C2	39098071	VLUVRGGEPPCGPR-NSHDSACASA-N	219.284	2.008	10	30	BECC	
COC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-]	97971340	VHQGNNRTRLTMRA-VIFPVBQESA-N	205.217	2.081	10	30	BECC	in-vitro
COc1ccc(COc2cccnc2N)cc1	84076	LVATUHXCUVGRKS-UHFFFAOYSA-N	230.267	2.251	10	30	BECC	
Cc1cc(/N=N/Nc2cc(C)on2)no1	4323266	PDDIHSPNRUIKOR-UHFFFAOYSA-N	207.193	2.390	10	30	BECC	
O=C1NN(c2ccccc2)C(=O)C12CCCCC2	95931786	MUSDGDGZYDTPPU-UHFFFAOYSA-N	244.294	2.015	10	30	BECC	
O=c1cc2oc3cc(O)c(O)cc3cc-2cc1O	96334299	DFGINZPHLBGFIL-UHFFFAOYSA-N	244.202	2.015	10	30	BECC	
O=C1CCN(N=Nc2cccc(Cl)c2)N1	253981800	VSZYPZVSQQFQIS-UHFFFAOYSA-N	224.651	2.076	10	30	BECC	
CS(=O)(=O)C1(CN=[N+]=[N-])CCCCC1	306424950	LSZDYXRXJLKAST-UHFFFAOYSA-N	217.294	2.044	10	30	BECC	in-vitro
FC(F)(F)[C@H]1CNc2ccccc2N1	214340459	NBZJTRWKCXCIOS-MRVPVSSYSA-N	202.179	2.455	10	30	BECC	
CCOC(=O)CCC(F)(F)CN=[N+]=[N-]	1535425043	VAIRAFOBTFPAES-UHFFFAOYSA-N	207.180	2.275	10	30	BECC	
Cc1ccc(C(=O)C(=O)C(=O)OC(C)(C)C)cc1	2506565	TWXSPJNTJUKJMD-UHFFFAOYSA-N	248.278	2.089	10	30	BECC	
CC(=O)N(c1ccc(N)cc1)[C@@H]1C[C@H]1C	238853155	ILXBGNIHEIOXEL-PRHODGIISA-N	204.273	2.030	10	30	BECC	
CN1C(=O)[C@@](C)(N=[N+]=[N-])c2ccccc21	1535639556	NBPBNWLVPOMCMA-JTQLQIEISA-N	202.217	2.189	10	30	BECC	
CC(C)=CCc1c(C=O)ccc(O)c1O	39096515	ZKLYMLFAUVXDNW-UHFFFAOYSA-N	206.241	2.419	10	30	BECC	
CC(=O)[C@@H](C)/N=N\Nc1ccc([N+](=O)[O-])cc1	111893917	ZMTRZXXDZGOIOP-SSDOTTSWSA-N	236.231	2.351	10	30	BECC	
C[C@H](CNC(=O)OC(C)(C)C)N=[N+]=[N-]	59618154	FDOYGAKJURINKV-ZCFIWIBFSA-N	200.242	2.210	10	30	BECC	in-vitro
Nc1ccc(N2C[C@H](C(F)(F)F)OC2=O)cc1	71790299	OGOANGJZMMUJJY-MRVPVSSYSA-N	246.188	2.156	10	30	BECC	in-vitro
FC(F)(F)[C@@H]1CNc2ccccc2N1	214340518	NBZJTRWKCXCIOS-QMMMGPOBSA-N	202.179	2.455	10	30	BECC	
Oc1ccc([C@H]2CNCc3sccc32)cc1O	25758074	QDKUSZZMIFQVPN-SNVBAGLBSA-N	247.319	2.394	10	30	BECC	in-vivo
CC(=O)c1ccc2cc(O)c(O)cc2c1	7166	WNQGLACNLXOWMK-UHFFFAOYSA-N	202.209	2.454	10	30	BECC	
[N-]=[N+]=NCc1nc(C2(N)CCCCCC2)no1	68577472	AHMQTPPEWWBYGI-UHFFFAOYSA-N	236.279	2.388	10	30	BECC	in-vitro
CCOC(=O)/C(=C\O)c1ccccc1C	196223037	NFFVYZINOHIIAI-FLIBITNWSA-N	206.241	2.457	10	30	BECC	
CCc1coc(Cc2ccc(N)cc2)n1	39100766	ZQRACNJZJWWHPG-UHFFFAOYSA-N	202.257	2.410	10	30	BECC	
Cc1cc(Br)cc(O)c1O	201810940	ROXFBDBDSYXFEN-UHFFFAOYSA-N	203.035	2.169	10	30	BECC	
CC1(C)CN(CCN=[N+]=[N-])CCS1	133396436	BTRSXZYSUOWDSI-UHFFFAOYSA-N	200.311	2.124	10	30	BECC	
NC1(NCc2ccccc2O)CCCCC1	33608329	NTCJIMMJFPFSIF-UHFFFAOYSA-N	220.316	2.101	10	30	BECC	
CCCCc1nc2cc(O)c(O)cc2[nH]1	45803082	HKHXJCQMNBFWEO-UHFFFAOYSA-N	206.245	2.317	10	30	BECC	
Nc1ccc(Cc2nc(C3CC3)no2)cc1	20547604	XSXAZFKUERDUAJ-UHFFFAOYSA-N	215.256	2.120	10	30	BECC	in-vitro
COc1c(O)c(O)c(O)c(Cl)c1Cl	39096045	QCNLJJOLLBZAMO-UHFFFAOYSA-N	225.027	2.119	10	30	BECC	
C[C@@H]1NCCC[C@@]1(C)c1ccc(O)c(O)c1	39098392	UINJNTGRCFEESO-TVQRCGJNSA-N	221.300	2.127	10	30	BECC	
c1ccc(-c2noc(-c3csnn3)n2)cc1	106121	DXGWOCYUNSSGKR-UHFFFAOYSA-N	230.252	2.255	10	30	BECC	
CC(C)(C)OC(=O)/C=C/c1ccc(O)c(O)c1	40934323	XPTOEJIWXDVJRT-FNORWQNLSA-N	236.267	2.453	10	30	BECC	
O=C(C(=O)c1ccc(O)cc1O)c1ccccc1	39398132	FSGIDHZYZQSXGL-UHFFFAOYSA-N	242.230	2.163	10	30	BECC	
O=C(Nc1ccccc1)c1cc(O)c(O)c(O)c1	5933923	HLVGXGQCLASQJU-UHFFFAOYSA-N	245.234	2.056	10	30	BECC	biogenic
[N-]=[N+]=NCCNC(=O)OCc1ccccc1	138680701	PKZPDLNPHGAPRU-UHFFFAOYSA-N	220.232	2.223	10	30	BECC	
C[C@H]1NCCC[C@]1(C)c1ccc(O)c(O)c1	39098389	UINJNTGRCFEESO-RNCFNFMXSA-N	221.300	2.127	10	30	BECC	
Oc1ccc([C@@H]2CNCc3sccc32)cc1O	25758070	QDKUSZZMIFQVPN-JTQLQIEISA-N	247.319	2.394	10	30	BECC	in-vivo
CCc1cc(N)cc(CN(CC)CC)c1O	39102348	UNOFMFAMDCPZDD-UHFFFAOYSA-N	222.332	2.379	10	30	BECC	
Nc1ccc(N2C[C@@H](C(F)(F)F)OC2=O)cc1	71790300	OGOANGJZMMUJJY-QMMMGPOBSA-N	246.188	2.156	10	30	BECC	in-vitro
CC(C)CN(CC(C)C)C(=O)CN=[N+]=[N-]	100455132	ZQQQUZULOQGOPK-UHFFFAOYSA-N	212.297	2.437	10	30	BECC	in-vitro
CCN1CCc2cc(O)c(O)cc2C1(C)C	14722976	PEZHTRGMGFXRCH-UHFFFAOYSA-N	221.300	2.211	10	30	BECC	biogenic,in-vitro
O=Cc1cc(Cl)c(Cl)c(O)c1O	39096652	XXRXJYTYVUIHOP-UHFFFAOYSA-N	207.012	2.217	10	30	BECC	
C[C@@H](CN=[N+]=[N-])NC(=O)OC(C)(C)C	74942582	QNBSOZHFBNUGCB-LURJTMIESA-N	200.242	2.210	10	30	BECC	in-vitro
Oc1cccc(O)c1CNc1ccccn1	39097798	CNCQYNXDPDSVSB-UHFFFAOYSA-N	216.240	2.105	10	30	BECC	
Oc1ccc2c3c([nH]c2c1O)CCCC3	33992402	ZZPWVRGPPZRMSY-UHFFFAOYSA-N	203.241	2.458	10	30	BECC	
Oc1ncnc(O)c1N=Nc1ccccc1	253979230	IAEMONUXDVJCEA-UHFFFAOYSA-N	216.200	2.303	10	30	BECC	
Oc1ccc(CCc2cccnc2)cc1O	39097701	ALXBJUKCALBJGP-UHFFFAOYSA-N	215.252	2.278	10	30	BECC	
Cc1cccc(C(=O)c2ccc(O)c(O)c2)n1	39111182	CWUAAJFTQKQAKI-UHFFFAOYSA-N	229.235	2.032	10	30	BECC	
Oc1cc2c(cc1O)CN1CCCC[C@@H]1C2	39098069	VLUVRGGEPPCGPR-LLVKDONJSA-N	219.284	2.008	10	30	BECC	
CCCCOC(=O)/C=C/c1ccc(O)c(O)c1	28766467	DBBCBZIFZYILRL-FNORWQNLSA-N	236.267	2.454	10	30	BECC	
O=C(C(=O)c1cccc(O)c1)c1cccc(O)c1	39410336	NRVBEDFRJZDULS-UHFFFAOYSA-N	242.230	2.163	10	30	BECC	
Cn1c(=O)c(CN=[N+]=[N-])cc2ccccc21	238855811	SUGLYFXAIOSYPI-UHFFFAOYSA-N	214.228	2.349	10	30	BECC	in-vitro
CC(C)(C)OC(=O)N[C@H]1C[C@@H](N=[N+]=[N-])C1	306345370	PIQCNSBWEGUFCB-KNVOCYPGSA-N	212.253	2.352	10	30	BECC	
CC(=O)N(c1ccc(N)cc1)[C@H]1C[C@H]1C	238853152	ILXBGNIHEIOXEL-PELKAZGASA-N	204.273	2.030	10	30	BECC	
CN1C(=O)[C@](C)(N=[N+]=[N-])c2ccccc21	1535639559	NBPBNWLVPOMCMA-SNVBAGLBSA-N	202.217	2.189	10	30	BECC	
CC1(C)CCC(=O)c2c1ccc(O)c2O	39096524	MEZWBWMUHBMURW-UHFFFAOYSA-N	206.241	2.352	10	30	BECC	
Oc1c(O)c(Cl)c2c(c1Cl)CCNCC2	35570418	XCJPKGFHOXKLBP-UHFFFAOYSA-N	248.109	2.093	10	30	BECC	
[N-]=[N+]=NC[C@H]1CN(c2cccc(F)c2)C(=O)O1	35785168	ZHNQSWZJBIOOHW-VIFPVBQESA-N	236.206	2.461	10	30	BECC	
COC(=O)c1ccc(N=NN(C)C)cc1	254839925	QBIUIDQLFKGAPD-UHFFFAOYSA-N	207.233	2.034	10	30	BECC	
Cc1c(Br)ccc(O)c1O	33611223	SSIOQROWLGWJAH-UHFFFAOYSA-N	203.035	2.169	10	30	BECC	
CC(C)(C)OC(=O)N[C@H]1C[C@H](N=[N+]=[N-])C1	306913510	PIQCNSBWEGUFCB-LJGSYFOKSA-N	212.253	2.352	10	30	BECC	
COc1ccc([N+](=O)[O-])cc1CN=[N+]=[N-]	37206930	KOBPZMRFRJEQOF-UHFFFAOYSA-N	208.177	2.414	10	30	BECC	in-vitro
C[C@H]1NCCC[C@@]1(C)c1ccc(O)c(O)c1	39098391	UINJNTGRCFEESO-NOZJJQNGSA-N	221.300	2.127	10	30	BECC	
O=C1OC2(CCCC2)OC(=O)C1=Cc1ccoc1	173014	XUKOVJSPERQASR-UHFFFAOYSA-N	248.234	2.033	10	30	BECC	
Cc1c(O)c(O)cc2ccc(CCN)cc12	39097849	JMCWADOUIKEMFY-UHFFFAOYSA-N	217.268	2.061	10	30	BECC	
Nc1ccc(NC(=O)NC2CCCC2)cc1	35407521	NIVTZIGNCXJMHR-UHFFFAOYSA-N	219.288	2.333	10	30	BECC	
C[C@H](NCc1cc2ccccc2cc1O)C(=O)O	4336031	GLMYDSFNVWNJQN-VIFPVBQESA-N	245.278	2.108	10	30	BECC	
Cc1ccnc(Oc2ccc(N)cc2)n1	61859540	WUJSEFXXGLGZOF-UHFFFAOYSA-N	201.229	2.160	10	30	BECC	in-vitro
Cc1c(N)cc(Cc2ccc(N)cc2)cc1N	33609121	SJRPHAACXLIGMI-UHFFFAOYSA-N	227.311	2.332	10	30	BECC	
CN(C)c1ccc(-c2ncc(CN)s2)cc1	11730820	SDTUKPRDKUXZQR-UHFFFAOYSA-N	233.340	2.335	10	30	BECC	
Nc1ccc(OCC2CCOCC2)cc1	52146349	VGQWFBBLLKGMTM-UHFFFAOYSA-N	207.273	2.074	10	30	BECC	in-vitro
COC(=O)c1cc(Cl)c(Cl)c(O)c1O	90513233	GANYVNTZFRNKCD-UHFFFAOYSA-N	237.038	2.191	10	30	BECC	
Oc1ccc(-c2ccccc2)c(O)c1O	2515974	XRBNDLYHPCVYGC-UHFFFAOYSA-N	202.209	2.470	10	30	BECC	
Cc1ccc(C(=O)C(=O)c2cccnc2)cc1	21996471	NBCBJEXDJGFDKO-UHFFFAOYSA-N	225.247	2.456	10	30	BECC	
C[C@H](N)c1ccc(Br)cc1O	82969718	XLNAIXDISZVKQD-YFKPBYRVSA-N	216.078	2.174	10	30	BECC	
CC(C)OC(=O)/C=C/c1ccc(O)c(O)c1	34080627	HUBVPNVELDTWJF-GQCTYLIASA-N	222.240	2.063	10	30	BECC	
[N-]=[N+]=N[C@H]1CCC[C@@]2(CCCCOC2)[C@@H]1O	536553466	AIEICSQQHBAKPZ-HBNTYKKESA-N	225.292	2.397	10	30	BECC	
Cc1c(N)cc(N)cc1Cc1ccc(N)cc1	33609123	JSBKXGRKPLOAKP-UHFFFAOYSA-N	227.311	2.332	10	30	BECC	
[N-]=[N+]=N[C@H]1CCC[C@@]2(CC=CCOC2)[C@@H]1O	536553510	XSNOFNIBNLIEIN-HBNTYKKESA-N	223.276	2.173	10	30	BECC	
Cc1nccc(Oc2ccc(N)cc2)n1	54936618	UKGCHZCUVIVICY-UHFFFAOYSA-N	201.229	2.160	10	30	BECC	in-vitro
Cc1cc(/C=C2\SC(=S)NC2=O)oc1C	12341816	CYNVYCUSLROTQG-YWEYNIOJSA-N	239.321	2.385	10	30	BECC	
Nc1ccc(Cc2nnc3n2CCCCC3)cc1	36896159	NCPHHZCFNVXBJO-UHFFFAOYSA-N	242.326	2.178	10	30	BECC	in-vitro
CC(=O)N(c1ccc(N)cc1)[C@@H]1C[C@@H]1C	238853156	ILXBGNIHEIOXEL-QPUJVOFHSA-N	204.273	2.030	10	30	BECC	
CC(C)c1noc(Cc2ccc(N)cc2)n1	21047751	QTJYSYLJKYOVPH-UHFFFAOYSA-N	217.272	2.366	10	30	BECC	in-vitro
CC(=O)[C@H](C)/N=N\Nc1ccc([N+](=O)[O-])cc1	111893916	ZMTRZXXDZGOIOP-ZETCQYMHSA-N	236.231	2.351	10	30	BECC	
O=C(c1ccccc1)c1cccc(O)c1O	39224209	DEQUKPCANKRTPZ-UHFFFAOYSA-N	214.220	2.329	10	30	BECC	
CCN1CCN(C2=Cc3ccccc3C2)CC1	39102766	JGTCIJJMLDPKSD-UHFFFAOYSA-N	228.339	2.221	10	30	BECC	
C[C@H](CN=[N+]=[N-])NC(=O)OC(C)(C)C	74942584	QNBSOZHFBNUGCB-ZCFIWIBFSA-N	200.242	2.210	10	30	BECC	in-vitro
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/N(C)C	4377808	NDUXQUUOMHAQDG-UKTHLTGXSA-N	243.310	2.163	10	30	BECC	
CCN(O)/N=N/c1ccc(C(=O)O)cc1	197889062	URLVRDGDNRLLAE-ZHACJKMWSA-N	209.205	2.095	10	30	BECC	
COC(=O)[C@@H](Cc1ccccc1)N=[N+]=[N-]	97971339	VHQGNNRTRLTMRA-SECBINFHSA-N	205.217	2.081	10	30	BECC	in-vitro
Oc1ccc(Cc2ccc(O)c(O)c2)cc1O	28979752	GGOBECRWBXYXEY-UHFFFAOYSA-N	232.235	2.100	10	30	BECC	
NC[C@@H]1c2ccccc2Cc2c1ccc(O)c2O	100117630	PKJBRKTYYNRVSN-CYBMUJFWSA-N	241.290	2.093	10	30	BECC	
Cc1cc(Oc2ccc(N)cc2)ncn1	11849401	LQASPOUZJYIRMK-UHFFFAOYSA-N	201.229	2.160	10	30	BECC	in-vitro
O=[N+]([O-])c1ccc2oc(C=S)nc2c1	95933145	MJALNKUMPILOAP-UHFFFAOYSA-N	208.198	2.084	10	30	BECC	
Cc1ccc2c(n1)-c1nc(C)ccc1C(=O)C2=O	34483484	VNAPNEVIDUOCSG-UHFFFAOYSA-N	238.246	2.139	10	30	BECC	
CCOC(=O)C12CC(CN=[N+]=[N-])(C1)OC2(C)C	1535645834	FLISCONFFHYDFY-UHFFFAOYSA-N	239.275	2.188	10	30	BECC	
NC[C@H]1c2ccccc2Cc2c1ccc(O)c2O	26489842	PKJBRKTYYNRVSN-ZDUSSCGKSA-N	241.290	2.093	10	30	BECC	
C[C@@H]1NCCC[C@]1(C)c1ccc(O)c(O)c1	39098390	UINJNTGRCFEESO-ZANVPECISA-N	221.300	2.127	10	30	BECC	
COc1ccc2c(c1)[C@@H](N=[N+]=[N-])[C@H](O)CC2	1535647273	HYSQCOFKXZHVKH-GHMZBOCLSA-N	219.244	2.354	10	30	BECC