smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	13814597	JVPARYWOVYCVPL-UHFFFAOYSA-N	412.494	0.784	10	50	HCCA	
CCN(CC)C(=O)Cn1cc(C(=O)NCc2ccc(N3CCOCC3)cc2)nn1	12435425	UKJQEJWQMXCNEE-UHFFFAOYSA-N	400.483	0.913	10	50	HCCA	
O=C(O)[C@@H]1N[C@H](c2ccc(O)c(O)c2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	226985442	VTCLDMOPQONSTF-AAVRWANBSA-N	402.334	0.846	10	50	HCCA	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O	5208369	IBZGBXXTIGCACK-CWKPULSASA-N	414.366	0.154	10	50	HCCA	biogenic,in-man
CC1(C)OCC([N+](=O)[O-])(/[N+](O)=N/c2nonc2/[N+](O)=N\c2nonc2N)CO1	225423384	VKBCQRBPZGPOGW-UHFFFAOYSA-N	402.284	0.093	10	50	HCCA	
CC(=O)OC[C@@H]1O[C@H](OCCN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253524940	DPAXDKFCBLGMIZ-QMHWVQJVSA-N	417.371	0.396	10	50	HCCA	biogenic,in-vitro
CN1C(=O)C(=Cc2ccc(N3CCC(C(N)=O)CC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O	4030407	BVSBKLBUCDTNSX-UHFFFAOYSA-N	415.406	0.730	10	50	HCCA	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O	4098675	AEQMIFRODRFTJF-SLFFLAALSA-N	402.355	0.001	10	50	HCCA	biogenic,in-vitro
CCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)ccc1OC	14539649	LFEGKISTJIYCRK-FBVAEJEDSA-N	418.538	0.475	10	50	HCCA	
Cc1cccc(N2CCN(S(=O)(=O)CC(=O)NCCOCCN=[N+]=[N-])CC2)c1	1875370594	VBLJYESEUSFGOU-UHFFFAOYSA-N	410.500	0.890	10	50	HCCA	
CCNC(=O)N1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccc(OC)cc2)CC1	9096676	YJXPGMKSNQUIMN-KRWDZBQOSA-N	403.483	0.264	10	50	HCCA	
O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21	3871513	FFGSXKJJVBXWCY-UHFFFAOYSA-N	412.490	0.450	10	50	HCCA	in-man
NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)Cn3[nH]cc4c(=O)ncnc3-4)cc2)C1	730538191	QSVPYJLUXSSOCJ-AWEZNQCLSA-N	409.450	0.089	10	50	HCCA	
COC(=O)[C@H]1CN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)C[C@@H](C)O1	222201836	OMLAUOKUGWHOQG-IMFGXOCKSA-N	407.511	0.440	10	50	HCCA	
CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1	2996506	JXMSRFBBULMLLG-UHFFFAOYSA-N	403.372	0.521	10	50	HCCA	
CC(=O)OC[C@@H]1O[C@@H](OCCN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	148173154	DPAXDKFCBLGMIZ-ARKGTOAJSA-N	417.371	0.396	10	50	HCCA	biogenic,in-vitro
NS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)CS(=O)(=O)C3)cc1	1875321316	DGYBHSRVYXWNRK-UHFFFAOYSA-N	417.490	0.531	10	50	HCCA	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1	32497830	LOVRNQLCTADZFD-QGZVFWFLSA-N	410.540	0.658	10	50	HCCA	
CC(=O)NC1(C2(NC(C)=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O	4673403	YAWXDCSGKUBGGR-UHFFFAOYSA-N	404.378	0.895	10	50	HCCA	
CN(C)S(=O)(=O)C[C@@H]1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1O	1857715804	JCIYYQCRHIHSQL-WMLDXEAASA-N	411.524	0.568	10	50	HCCA	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(N2CCOCC2)cc1	10113381	DUNAWJQABJKQEH-UHFFFAOYSA-N	415.471	0.984	10	50	HCCA	
COC(=O)C1=C(C(=O)OC)[C@H]2N(C)c3ccccc3N2C(C(=O)OC)=C1C(=O)OC	4532634	AFAXEAQCHJBOFR-INIZCTEOSA-N	416.386	0.525	10	50	HCCA	
NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)O)C2=O)c2ccccc21	13403790	SILHPMXJQCPTBA-YPKPFQOOSA-N	405.457	0.955	10	50	HCCA	
COCCN1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S	1904175	ZPWTVMDBBYRHCC-BENRWUELSA-N	406.489	0.946	10	50	HCCA	
COC(=O)[C@@]1(Cc2c[nH]cn2)N[C@@H](c2cccc(F)c2O)[C@H]2C(=O)N(C)C(=O)[C@H]21	248030847	KZWZOZDKCVGGBS-MNUAXYBXSA-N	402.382	0.284	10	50	HCCA	
CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)CC1	67602030	VCGBRLXCKZZAMT-UHFFFAOYSA-N	423.583	0.573	10	50	HCCA	
COCCOCCOCCS(=O)(=O)CCOCCOCCOCCN=[N+]=[N-]	1772574322	NRRNNKUSZIHIJY-UHFFFAOYSA-N	413.493	0.441	10	50	HCCA	
COc1ccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)c(O)c1	20906758	HTVNDZXYYVPROS-GOSISDBHSA-N	415.494	0.888	10	50	HCCA	
Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(CN2CCOCC2)c1O	334160542	HCIGZZMHWVHNKW-UHFFFAOYSA-N	407.511	0.594	10	50	HCCA	
COc1ccc(N2CCN(C(=O)Cn3nc(N4CCOCC4)ccc3=O)CC2)cc1	61718368	DYVJQHOBNNNNKU-UHFFFAOYSA-N	413.478	0.437	10	50	HCCA	
Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O	4098673	DTTVUKLWJFJOHO-FUCRAMRQSA-N	416.382	0.388	10	50	HCCA	in-vitro
NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)Cn3[nH]cc4c(=O)ncnc3-4)cc2)C1	730538192	QSVPYJLUXSSOCJ-CQSZACIVSA-N	409.450	0.089	10	50	HCCA	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1	32497832	LOVRNQLCTADZFD-KRWDZBQOSA-N	410.540	0.658	10	50	HCCA	
COC(=O)[C@@H]1CN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)C[C@@H](C)O1	222201791	OMLAUOKUGWHOQG-KPFFTGBYSA-N	407.511	0.440	10	50	HCCA	
CN1C(=O)C(=CNCCN2CCN(C(=O)Nc3ccccc3)CC2)C(=O)N(C)C1=O	20327047	IIELQQVBFBKWMS-UHFFFAOYSA-N	414.466	0.360	10	50	HCCA	
CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1OCC(=O)N1CCOCC1	1162583	SVQMHNONOBTIGG-UHFFFAOYSA-N	403.391	0.913	10	50	HCCA	
COc1ccc(N2CCN(c3nc(NCCO)nc(N4CCOCC4)n3)CC2)cc1	4058430	KULMHSMWESJHIA-UHFFFAOYSA-N	415.498	0.448	10	50	HCCA	
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O	4098622	PERPNFLGJXUDDW-CUYWLFDKSA-N	406.387	0.153	10	50	HCCA	in-vitro,metabolite
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N(C)C)CC3)CC2)cc1	13679151	WGVNZCLKNQYULJ-UHFFFAOYSA-N	410.540	0.862	10	50	HCCA	
COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3N2C(C(=O)OC)=C1C(=O)OC	4532633	AFAXEAQCHJBOFR-MRXNPFEDSA-N	416.386	0.525	10	50	HCCA	
O=C1c2ccc(S(=O)(=O)O)c(O)c2C(=O)c2ccc(S(=O)(=O)O)c(O)c21	4792025	AWVNGKBCZDBCJB-UHFFFAOYSA-N	400.342	0.367	10	50	HCCA	
COc1ccc(N2CC3(CN(C(=O)CN4CCN(c5ncccn5)CC4)C3)C2)cc1	2100556493	BUNSFQCDCFCVBE-UHFFFAOYSA-N	408.506	0.956	10	50	HCCA	
O=C(O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)SC1=S	2088003	BZKVBCJXMJDPNQ-BQYQJAHWSA-N	406.488	0.868	10	50	HCCA	
O=C(NCc1ccc(N2CCOCC2)cc1)c1cn(CCN2CCOCC2)nn1	20200982	PQGHRFJCXIOTFX-UHFFFAOYSA-N	400.483	0.377	10	50	HCCA	
COc1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCOCC4)C3=O)CC2)cc1	169773477	JXBPMHPMMFORHD-UHFFFAOYSA-N	402.451	0.445	10	50	HCCA	
CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)CC1	67613389	BXUMIWNICJBQAQ-SFHVURJKSA-N	423.583	0.573	10	50	HCCA	
Cc1ccnc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)NC3=O)cc2)n1	17174115	QDGCTFLOIXTKAM-UHFFFAOYSA-N	402.392	0.248	10	50	HCCA	
CC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)s1	72446769	XYVHEMBMGFUHKV-UHFFFAOYSA-N	410.525	0.727	10	50	HCCA	
COC(=O)[C@]1(Cc2c[nH]cn2)N[C@H](c2cccc(F)c2O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	65395799	KZWZOZDKCVGGBS-QGDIXAPHSA-N	402.382	0.284	10	50	HCCA	
O=C(O)[C@@H]1N[C@H](c2ccc(O)c(O)c2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	247435749	VTCLDMOPQONSTF-XJFOESAGSA-N	402.334	0.846	10	50	HCCA	
O=C(O)[C@@H]1N[C@H](c2ccc(O)c(O)c2O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	247435739	VTCLDMOPQONSTF-REWJHTLYSA-N	402.334	0.846	10	50	HCCA	
Cc1ccc(S(=O)(=O)NCC/N=[N+](\O)C2([N+](=O)[O-])COC(C)(C)OC2)cc1	225417212	JXFNZYOSVKBODK-UHFFFAOYSA-N	403.437	0.883	10	50	HCCA	
CCNC(=O)N1CCNC(=O)[C@H]1CC(=O)N1CCN(c2ccc(OC)cc2)CC1	9096677	YJXPGMKSNQUIMN-QGZVFWFLSA-N	403.483	0.264	10	50	HCCA	
COc1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)c(O)c1	20906756	HTVNDZXYYVPROS-SFHVURJKSA-N	415.494	0.888	10	50	HCCA	
CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)CC1	67613385	BXUMIWNICJBQAQ-GOSISDBHSA-N	423.583	0.573	10	50	HCCA	
COCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	1834970	XCFQMRGMCJNRNW-UHFFFAOYSA-N	414.466	0.405	10	50	HCCA	
CN(C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1	10113437	UEUYXSLDVXGWKQ-UHFFFAOYSA-N	410.540	0.658	10	50	HCCA	
O=C(O)[C@@H]1N[C@H](c2ccc(O)c(O)c2O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21	230198711	VTCLDMOPQONSTF-IGQOVBAYSA-N	402.334	0.846	10	50	HCCA