smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]3C[C@@H]21	71769638	MIDVVUVOZKIQOK-AWFHZVIGSA-N	416.386	-0.817	30	50	HBEA	in-vitro
Cn1ccnc1[C@@]1(CNC(=O)c2ccc(S(=O)(=O)CC#N)cc2)NC(=O)NC1=O	1875273668	ZDKFJTAGJCLGFN-QGZVFWFLSA-N	416.419	-0.818	30	50	HBEA	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	257347492	JERMDAVQYBUDDH-ADBPMPSASA-N	418.450	-0.651	30	50	HBEA	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)ON3C(=O)C[C@@H](S(=O)(=O)O)C3=O)[C@@H]2N1	215886610	YCZTUBHUGXHSKE-MFYTUXHUSA-N	421.453	-0.814	30	50	HBEA	in-vitro
C#CC1CCN(C(=O)CN=c2[nH]cc[nH]c2=NCC(=O)N2CCC(C#C)CC2)CC1	2325746274	ARHHSIVHTINQOD-UHFFFAOYSA-N	408.506	-0.112	30	50	HBEA	
O=C(CCOCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	100008528	SORMJGWNAXHOFC-UHFFFAOYSA-N	400.340	-0.986	30	50	HBEA	in-vitro
COCCN(CCC#N)S(=O)(=O)CCCS(=O)(=O)N(CCC#N)CCOC	170618799	FDYQQMAOTLHXHU-UHFFFAOYSA-N	424.545	-0.240	30	50	HBEA	
C#CCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	100008478	ACZDUKRWTPZVRP-UHFFFAOYSA-N	401.412	-0.300	30	50	HBEA	in-vitro
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12	255264568	SIOXYUXOHTZOOM-AASGJFNDSA-N	424.446	-0.126	30	50	HBEA	biogenic,in-vitro
C=CCN1C[C@@H](C(=O)N2CCCN(CCCS(=O)(=O)N(C)C)CC2)CC1=O	1772818917	AWVLVMHPVSTJMW-INIZCTEOSA-N	400.545	-0.163	30	50	HBEA	
COC(=O)[C@@]12[C@H]3[C@H]4[C@@H]5[C@H]1[C@]16O[C@]1(CCC6=O)[C@H]5[C@@]2(C(=O)OC)[C@H]4[C@]12O[C@@]31CCC2=O	254558622	OKIWCPAREPOUJH-SZHIDVCHSA-N	412.394	-0.188	30	50	HBEA	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)cc1	25782047	JVBTZPQWMVYLJA-LSCFUAHRSA-N	422.419	-0.547	30	50	HBEA	
O=C1N[C@H]2[C@H](CS[C@@H]2CCCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)N1	59228072	YCZTUBHUGXHSKE-HAYRHPOISA-N	421.453	-0.814	30	50	HBEA	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCC/N=C/N2CCOCC2)n(C)c1=O	8659785	NEPZBKWXFNKJMO-XSFVSMFZSA-N	419.486	-0.979	30	50	HBEA	
Cc1nsc(N2CCNC(=O)CCN(C(=O)Cn3cnnc3O)CC2)c1C#N	952879153	GUXNQKKCROGSJH-UHFFFAOYSA-N	404.456	-0.525	30	50	HBEA	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO)c1ccc([N+](=O)[O-])cc1	5358186	NPFIXZWZKHHJOZ-IDTCLIEOSA-N	417.382	-0.479	30	50	HBEA	
C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](O)[C@@H]3C[C@@H]21	71769623	LPSSWZRUPPZJDA-HLRBQJGJSA-N	417.370	-0.784	30	50	HBEA	
O=C1N[C@H]2[C@H](CS[C@@H]2CCCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)N1	2555348	YCZTUBHUGXHSKE-NHRVJRKFSA-N	421.453	-0.814	30	50	HBEA	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO)c1ccc([N+](=O)[O-])cc1	5358182	NPFIXZWZKHHJOZ-AHURVMIPSA-N	417.382	-0.479	30	50	HBEA	
COC(=O)[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@]1(C(=O)OC)[C@@H]4[C@]14CCC(=O)[C@]31O4)[C@@]13O[C@]1(CCC3=O)[C@H]52	254558619	OKIWCPAREPOUJH-PDXSZTAOSA-N	412.394	-0.188	30	50	HBEA	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C	3870891	LMIQCBIEAHJAMZ-GZBFAFLISA-N	415.535	-0.345	30	50	HBEA	in-vitro
CN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)CC1	1506418719	YCMJAMSNWCSDIN-UHFFFAOYSA-N	424.523	-0.348	30	50	HBEA	
N#Cc1sc(N2CCNC(=O)CCN(C(=O)Cn3cnnc3O)CC2)nc1Cl	952879168	HAKABAGEYDMSEH-UHFFFAOYSA-N	424.874	-0.180	30	50	HBEA	
COc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(OC)c1	32109270	ZAUPBWXZGYQUNA-GRSHGNNSSA-N	402.411	-0.111	30	50	HBEA	
O=C(ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1	2516004	FPKVOQKZMBDBKP-ILDUYXDCSA-N	414.392	-0.809	30	50	HBEA	in-vitro
COCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	110715619	KIIPLYSZOISNAS-UHFFFAOYSA-N	421.443	-0.287	30	50	HBEA	in-vitro
CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C	3870890	LMIQCBIEAHJAMZ-KCQAQPDRSA-N	415.535	-0.345	30	50	HBEA	in-vitro
C[C@H](N/C=C1/C(=O)Oc2ccccc2C1=O)C(=O)NCc1cc(=O)n(C)c(=O)n1C	824971755	GHZVLXDXOQKUCG-IWQAVIMZSA-N	412.402	-0.636	30	50	HBEA	
O=C1N[C@@H]2[C@H](CCCCC(=O)ON3C(=O)C[C@@H](S(=O)(=O)O)C3=O)SC[C@@H]2N1	100090364	YCZTUBHUGXHSKE-UOKLYIGXSA-N	421.453	-0.814	30	50	HBEA	in-vitro
O=[S@@+]1(O)CC[C@@H](NC(=S)NCCNC(=S)N[C@H]2CC[S@+](=O)(O)C2)C1	334159485	DKQAXVLNEVVQKY-AOOOYVTPSA-R	416.616	-0.596	30	50	HBEA	
Nc1ncnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	1772491095	IEPYODNCPLXUPY-OOLQJULGSA-N	424.421	-0.053	30	50	HBEA	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1	3861767	CAXLRAROZXYOHH-LSCFUAHRSA-N	421.435	-0.258	30	50	HBEA	
CC(C)(NCC#CCNC(C)(C)C(=O)N1CCC(O)CC1)C(=O)N1CCC(O)CC1	2325710373	ACUPGALGHGRPCM-UHFFFAOYSA-N	422.570	-0.307	30	50	HBEA	
C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@H](NC(=O)[C@@H]3C[C@H]3C3CC3)[C@H](F)C2)C1=O	2325872708	KLLUEVQMJHKNRD-DGAVXFQQSA-N	406.414	-0.326	30	50	HBEA	
CS(=O)(=O)N/N=C1\S[C@H](c2ccc(N)cc2)NN1CCCS(=O)(=O)O	25667512	RIWRHNBYUIVZGA-QTQPHVRFSA-N	409.515	-0.081	30	50	HBEA	
CC(C)NS(=O)(=O)N1CCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CC1	242048093	VSRUCLBOUKRMNE-KRWDZBQOSA-N	414.576	-0.461	30	50	HBEA	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)ON3C(=O)C[C@H](S(=O)(=O)O)C3=O)[C@H]2N1	60291716	YCZTUBHUGXHSKE-XBWDGYHZSA-N	421.453	-0.814	30	50	HBEA	in-vitro
O=C1N[C@@H]2[C@H](CCCCC(=O)ON3C(=O)C[C@H](S(=O)(=O)O)C3=O)SC[C@@H]2N1	59228071	YCZTUBHUGXHSKE-PEFMBERDSA-N	421.453	-0.814	30	50	HBEA	in-vitro
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	3871977	JFPVXVDWJQMJEE-VQBFQTLOSA-N	424.391	-0.536	30	50	HBEA	
CN(C)/C=N/S(=O)(=O)c1ccc(NC(=O)CSc2nnc3n(N)cnn23)cc1	12413888	HMRWNZXVNQXOMJ-RQZCQDPDSA-N	423.484	-0.351	30	50	HBEA	
COc1cccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1OC	5226290	LHEOAKMDSCPRRV-VXLYETTFSA-N	402.411	-0.111	30	50	HBEA	biogenic
O=C1N[C@@H]2CS[C@H](CCCCC(=O)ON3C(=O)C[C@H](S(=O)(=O)O)C3=O)[C@@H]2N1	247694035	YCZTUBHUGXHSKE-KZFFXBSXSA-N	421.453	-0.814	30	50	HBEA	in-vitro
C=CCCO[C@H](C)C(=O)N1CCC(=O)NCCN(c2nccn3nnnc23)CC1	952880154	NFSMYOALMOKPIR-CQSZACIVSA-N	402.459	-0.345	30	50	HBEA	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)ON3C(=O)C[C@@H](S(=O)(=O)O)C3=O)[C@H]2N1	100656225	YCZTUBHUGXHSKE-HNBLOZHYSA-N	421.453	-0.814	30	50	HBEA	in-vitro
C=CCN1C[C@H](C(=O)N2CCCN(CCCS(=O)(=O)N(C)C)CC2)CC1=O	1772818918	AWVLVMHPVSTJMW-MRXNPFEDSA-N	400.545	-0.163	30	50	HBEA	
CC(C)NS(=O)(=O)N1CCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC1	242048094	VSRUCLBOUKRMNE-QGZVFWFLSA-N	414.576	-0.461	30	50	HBEA	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	257347493	JERMDAVQYBUDDH-IOKIQMMNSA-N	418.450	-0.651	30	50	HBEA	
C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(O)n2)CO1	1503886560	QYDASSGXBXGRBS-CKJXQJPGSA-N	413.430	-0.037	30	50	HBEA	
C#CCOCCOCCOCCOCCOCCOCCOCCOCCN	116334711	HJYYOUVXTIUMEJ-UHFFFAOYSA-N	407.504	-0.289	30	50	HBEA	in-vitro
CS(=O)(=O)N/N=C1\S[C@@H](c2ccc(N)cc2)NN1CCCS(=O)(=O)O	25667505	RIWRHNBYUIVZGA-CDZMIXDFSA-N	409.515	-0.081	30	50	HBEA	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	257347494	JERMDAVQYBUDDH-QTFRQSNDSA-N	418.450	-0.651	30	50	HBEA	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	3871978	JFPVXVDWJQMJEE-IZRZKJBUSA-N	424.391	-0.536	30	50	HBEA	fda
COC(=O)[C@@]12[C@H]3[C@H]4[C@@H]5[C@H]1[C@]16O[C@]1(CCC6=O)[C@H]5[C@@]2(C(=O)OC)[C@H]4[C@@]12O[C@@]31CCC2=O	254558620	OKIWCPAREPOUJH-QRCJEQKESA-N	412.394	-0.188	30	50	HBEA	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	4574563	JFPVXVDWJQMJEE-NCEVBZPASA-N	424.391	-0.536	30	50	HBEA	in-vitro
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]12)c1ccco1	4535978	JFPVXVDWJQMJEE-DAKMQRHMSA-N	424.391	-0.536	30	50	HBEA	
COC(=O)[C@]12[C@H]3[C@H]4[C@H]5[C@H]([C@]67O[C@]6(CCC7=O)[C@H]51)[C@]2(C(=O)OC)[C@@H]4[C@]12CCC(=O)[C@]31O2	254558621	OKIWCPAREPOUJH-RPOVONOLSA-N	412.394	-0.188	30	50	HBEA	
O=[S@@+]1(O)CC[C@H](NC(=S)NCCNC(=S)N[C@H]2CC[S@+](=O)(O)C2)C1	334159486	DKQAXVLNEVVQKY-UWVGGRQHSA-R	416.616	-0.596	30	50	HBEA	
O=C(ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1	60292319	FPKVOQKZMBDBKP-VQXHTEKXSA-N	414.392	-0.809	30	50	HBEA	in-vitro
NC(=S)NN=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21	25576510	ASAAIOIQCAEUKF-UHFFFAOYSA-N	411.490	-0.453	30	50	HBEA	
Cn1ccnc1[C@]1(CNC(=O)c2ccc(S(=O)(=O)CC#N)cc2)NC(=O)NC1=O	1875273667	ZDKFJTAGJCLGFN-KRWDZBQOSA-N	416.419	-0.818	30	50	HBEA	
CSCCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	30160116	GKUMMDFLKGFCKH-KALKGZTMSA-N	421.515	-0.814	30	50	HBEA	biogenic,in-vitro
C=CCCO[C@@H](C)C(=O)N1CCC(=O)NCCN(c2nccn3nnnc23)CC1	952880145	NFSMYOALMOKPIR-AWEZNQCLSA-N	402.459	-0.345	30	50	HBEA	
C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@@H]21	71769595	KXSFTCIBOJTXNT-VJOSXTCISA-N	417.370	-0.784	30	50	HBEA	
C#CCNC(=O)CC(=O)N1CCC(=O)NCCN(c2snc(C)c2C#N)CC1	952881891	SKSWLAZXMNGMFR-UHFFFAOYSA-N	402.480	-0.382	30	50	HBEA	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1	38613795	YBHZVPYSEUQIII-DYJQDLSISA-N	423.403	-0.068	30	50	HBEA	in-man
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	102313836	JERMDAVQYBUDDH-UXDWOICNSA-N	418.450	-0.651	30	50	HBEA	
N#CCC(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N	38189460	HTQAGAJZBGSZIY-UHFFFAOYSA-N	404.335	-0.200	30	50	HBEA	
Nc1ncnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	1772491094	IEPYODNCPLXUPY-OHJPNJRPSA-N	424.421	-0.053	30	50	HBEA	
C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](O)[C@@H]3C[C@H]21	71769624	LPSSWZRUPPZJDA-FLTAXIKTSA-N	417.370	-0.784	30	50	HBEA	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@@H]12	103941901	MTCQOMXDZUULRV-ADOAZJKMSA-N	414.414	-0.036	30	50	HBEA	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12	103687077	SIOXYUXOHTZOOM-NLTGNKCRSA-N	424.446	-0.126	30	50	HBEA