smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@@H]1CC2(O[C@@H]1O)[C@@H]1O[C@@H]1C(=O)[C@H]1O[C@H]12	257833436	JHTWWPWUODMKEO-OWRJDBIJSA-N	419.518	2.175	0	30	HEAC	
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc2ccccc12	4334879	SZISVZVYMVCMBC-UHFFFAOYSA-N	407.474	2.084	0	30	HEAC	
CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCc2nn(-c3ccccc3)nc2C)c1C	1034905	KFRUSJZHJMQYFS-UHFFFAOYSA-N	417.491	2.176	0	30	HEAC	
CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	4332837	YMMSIPMOCYXKSJ-UHFFFAOYSA-N	411.505	2.005	0	30	HEAC	
COC(=O)[C@@H](OC)OC[C@@H](O)[C@@H](COCc1ccccc1)OCc1ccccc1	1774020860	CBNNMLPIBKCMEG-SJBKTWHCSA-N	404.459	2.312	0	30	HEAC	
O=S(=O)(NCCCN1CCCCC1)c1ccc(I)cc1	15042721	NIWGILYMBPPVBH-UHFFFAOYSA-N	408.305	2.446	0	30	HEAC	
CCc1cccc(C)c1N(C(=O)CSC[C@H](NC(C)=O)C(=O)O)[C@H](C)COC	96327263	HEFXMEPCHCUHDE-PBHICJAKSA-N	410.536	2.248	0	30	HEAC	
O=S1(=O)CCN(Cc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1	4334630	LILVQESGSPGQMQ-UHFFFAOYSA-N	414.936	2.371	0	30	HEAC	
CNS(=O)(=O)c1ccc(C(F)(F)F)cc1[S@](=O)c1ccccc1C(=O)O	4375733	PINDQHQXJFMBBT-VWLOTQADSA-N	407.391	2.478	0	30	HEAC	
Cn1cc(CCC(=O)Nc2ccc(C(=O)N3CCNC(=O)C3)cc2)c2ccccc21	1565524649	QKGCKWXJYPGGGO-UHFFFAOYSA-N	404.470	2.322	0	30	HEAC	
Cc1oc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1N1CCOCC1	1033529	PFOKDYIJBDPAHI-UHFFFAOYSA-N	419.503	2.461	0	30	HEAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	256304194	KAHZQJKLALFAGB-KMITZBCSSA-N	424.578	2.420	0	30	HEAC	
COP(=O)(CC(=O)[C@@H]1OC(C)(C)O[C@@H]1C(=O)COCc1ccccc1)OC	34250841	OPIWQZCHFPMETL-SJORKVTESA-N	400.364	2.347	0	30	HEAC	
Cc1n[nH]c(C)c1CC(=O)N1Cc2[nH]c3cc(-c4ccc(F)cc4)nn3c(=O)c2C1	19578751	YOAHVZYVLGHXQI-UHFFFAOYSA-N	406.421	2.254	0	30	HEAC	
Cc1nn(C)c2c1[C@H](C(=O)NCc1ccco1)N(C)C(=O)c1cccn1C/C=C\CO2	2265378598	XRQFGBJWQZKHLA-PHWHVTFISA-N	423.473	2.201	0	30	HEAC	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O	100115724	QUANISJMUGIEPC-IAFNSTAXSA-N	419.375	2.422	0	30	HEAC	
Nc1[nH]c(=S)[nH]c(=O)c1C(c1ccccc1Cl)c1c(N)[nH]c(=S)[nH]c1=O	4334667	JBPGQHORCDYOLT-UHFFFAOYSA-N	408.896	2.176	0	30	HEAC	
CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(N[C@@H]2CCCC[C@@H]2O)CC1	4299530	GKUYUHNWUPCTPR-MOPGFXCFSA-N	419.522	2.215	0	30	HEAC	
COC(=O)c1cc(O)c(I)cc1I	306903509	SGRCZYSQYVHOBG-UHFFFAOYSA-N	403.941	2.388	0	30	HEAC	
CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@@H]1C[C@@]2(O[C@@H]1O)[C@@H]1O[C@@H]1C(=O)[C@@H]1O[C@H]12	257833434	JHTWWPWUODMKEO-DIGKNTOWSA-N	419.518	2.175	0	30	HEAC	
CC(C)(C)OC(=O)NCCNC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1	4299628	PSWAXMPGFUCCMM-UHFFFAOYSA-N	417.432	2.353	0	30	HEAC	
CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@@H]1C[C@]2(O[C@@H]1O)[C@H]1O[C@@H]1C(=O)[C@H]1O[C@H]12	257833435	JHTWWPWUODMKEO-OMPFSGHTSA-N	419.518	2.175	0	30	HEAC	
CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)OC)[C@H](O)[C@H]3O)ccc2Cl)cc1	1774020862	DRTVQTJICCOVFS-CRSSMBPESA-N	408.878	2.456	0	30	HEAC	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	2265332635	OMGPCTGQLHHVDU-UVBQOVKKSA-N	416.518	2.383	0	30	HEAC	
CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)[C@@H]1/N=N/c1ccc(C)cc1[N+](=O)[O-]	111882595	QECWZSQQCHEKBD-ZBBYCGENSA-N	416.419	2.426	0	30	HEAC	
O=C(OCC1c2ccccc2-c2ccccc21)N(CCOCCO)CCOCCO	694823091	WXQVQKSURIDQIT-UHFFFAOYSA-N	415.486	2.255	0	30	HEAC	
O=C(NCCn1cc(C(=O)O)c(O)nc1=O)OCC1c2ccccc2-c2ccccc21	725240992	PSARWYWBOBSKSQ-UHFFFAOYSA-N	421.409	2.186	0	30	HEAC	
C/C(=C(\CCO)SCOC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N	5420363	KZZQSQPXTWSHLI-JXAWBTAJSA-N	416.503	2.487	0	30	HEAC	
CCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1	4377831	WLIWLLUJPSFLBR-NWDGAFQWSA-N	406.382	2.077	0	30	HEAC	
Cn1c(=O)c2c3oc(-c4ccc(Cl)c(Cl)c4)nc3c(=O)n(C)c2n(C)c1=O	1044249	AYHQQLYJKQFAAV-UHFFFAOYSA-N	407.213	2.051	0	30	HEAC	
O=C(O)[C@H]1Cn2c(O)nnc2CN1C(=O)OCC1c2ccccc2-c2ccccc21	725240612	QZYRGSAUMWLILB-QGZVFWFLSA-N	406.398	2.202	0	30	HEAC	
COP(=O)(CC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)COCc1ccccc1)OC	197479589	OPIWQZCHFPMETL-IRXDYDNUSA-N	400.364	2.347	0	30	HEAC	
Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@@H]3CCOC3)n2)o1	206935835	KURQKNMKCGYWRJ-OAHLLOKOSA-N	407.434	2.121	0	30	HEAC	
NS(=O)(=O)c1ccc(N2C(=O)C[C@H](c3ccccc3)C2=O)c(Br)c1	100385626	XMEBWVAZTGGVTB-GFCCVEGCSA-N	409.261	2.144	0	30	HEAC	
CCOc1ccc(Cc2cc([C@@H]3O[C@@H]([C@H](O)OC)[C@H](O)[C@H]3O)ccc2Cl)cc1	1774020864	DRTVQTJICCOVFS-YMQHIKHWSA-N	408.878	2.456	0	30	HEAC	
CCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1	4377834	WLIWLLUJPSFLBR-NEPJUHHUSA-N	406.382	2.077	0	30	HEAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O	40164230	COCMFMBNEAMQMA-XEGXWRQYSA-N	424.578	2.420	0	30	HEAC	endogenous,in-man
COC(=O)[C@H](Cc1ccccc1)N1CC=CCN(C(=O)OC(C)(C)C)S1(=O)=O	299803402	OAJFKXIIEODNGZ-INIZCTEOSA-N	410.492	2.124	0	30	HEAC	
COC(=O)c1ccc(C(=O)OC)c(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)c1	1046264	JBUMGMPTWCVYBT-MRXNPFEDSA-N	414.439	2.266	0	30	HEAC	
COc1cc2nc(N3CCN(C(=O)C4=C[C@H]5C=C[C@H]4CC5)CC3)nc(N)c2cc1OC	100403958	MXXRJJCMLRPJOF-GJZGRUSLSA-N	421.501	2.400	0	30	HEAC	in-vitro
COC(=O)CCC=C=CC[C@H]1[C@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1	72266891	BYNHBQROLKAEDQ-PSWUOSIOSA-N	402.487	2.395	0	30	HEAC	in-man
Cc1cc(Cl)cc(Br)c1OC[C@H](O)CN1CCC(C(N)=O)CC1	4324458	CWEUAOIUQXXEJP-CYBMUJFWSA-N	405.720	2.348	0	30	HEAC	
COc1cccc(C(=O)NCCN2CCN(c3nccc(C(F)(F)F)n3)CC2)c1	59595152	YICBEYDWTGQRPN-UHFFFAOYSA-N	409.412	2.056	0	30	HEAC	
O=S(=O)(C[C@H](O)CS(=O)(=O)c1ccc(Br)cc1)c1ccccc1	1042350	QFWDJGHINFDWSE-ZDUSSCGKSA-N	419.318	2.058	0	30	HEAC	
O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc2c(c1)OCO2	13465350	GBISTPWCQUDRLG-UHFFFAOYSA-N	422.407	2.268	0	30	HEAC	
Cc1ccc(S(=O)(=O)NC(=O)OC[C@H]2CN(Cc3ccccc3)CCO2)cc1	4334861	OWIADZOKVAYOGG-GOSISDBHSA-N	404.488	2.311	0	30	HEAC	
COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(-c2nnc(SC)n2C)s1	2153703	LYTMVFJQVLDHIJ-JTQLQIEISA-N	418.566	2.132	0	30	HEAC	
O=c1c2cc(Cl)c(Br)cc2ncn1C[C@@]1(O)C[C@H]2NCCC[C@H]2O1	77293238	BNXGPVDFDDSICC-IIAWOOMASA-N	414.687	2.042	0	30	HEAC	in-vitro
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	256304192	KAHZQJKLALFAGB-GINQHMTPSA-N	424.578	2.420	0	30	HEAC	
O=C(OC[C@H]1OCO[C@H]1[C@@H]1OCO[C@@H]1COC(=O)c1ccccc1)c1ccccc1	14586341	JNYZXFPYTPXNQZ-UAFMIMERSA-N	414.410	2.183	0	30	HEAC	
CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)OCc1ccccc1)[C@@H](C(=O)O)CO2	382685097	DWUWADCTSDKJFA-OAHLLOKOSA-N	406.435	2.098	0	30	HEAC	
Cc1cc(NS(=O)(=O)c2ccc(NCN3C(=O)c4ccccc4C3=O)cc2)no1	1028680	NURVOCLEOZSEHB-UHFFFAOYSA-N	412.427	2.449	0	30	HEAC	
O=C(NCCN1CCNC1=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F	1030404	LEJAWIRMEONIMA-UHFFFAOYSA-N	401.776	2.300	0	30	HEAC	
CC(=O)c1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C(C)=O)cc2)cc1	2147628	VXRNREOYAATZGC-UHFFFAOYSA-N	412.441	2.167	0	30	HEAC	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1Nc1c(N[S@@](=O)C(C)(C)C)c(=O)c1=O	2048484315	SGWXTOZCUOBRKV-GZSHQJSSSA-N	413.540	2.405	0	30	HEAC	
CC1=N/C(=C(/C)c2c(C)c(S(=O)(=O)O)c(C)n2B(F)F)C(C)=C1S(=O)(=O)O	2265343823	XDCIPVGBMUPQPJ-WDZFZDKYSA-N	422.240	2.491	0	30	HEAC	
Cc1ccc(S(=O)(=O)n2cc(B(O)OC(C)(C)C(C)(C)O)c3ccccc32)cc1	200336897	PNOSQRILHITRPC-UHFFFAOYSA-N	415.320	2.440	0	30	HEAC	
O=C(C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1	1033337	AAIOXXIRNCHNMB-MRXNPFEDSA-N	406.364	2.465	0	30	HEAC	
CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)ccc1OC	13915271	LKEVYMKDZMOTIM-INIZCTEOSA-N	403.456	2.476	0	30	HEAC	
COC(=O)[C@H](OC)OC[C@@H](O)[C@@H](COCc1ccccc1)OCc1ccccc1	1774020859	CBNNMLPIBKCMEG-KCZVDYSFSA-N	404.459	2.312	0	30	HEAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(CO)CC[C@@H](O)C[C@H]1C[C@H]3O	40164218	RFSKRKUKTCLIAV-OWXKUJNZSA-N	424.578	2.421	0	30	HEAC	endogenous,in-man
COc1ccc(Nc2cc(=O)n(-c3ccccc3)c3c2c(=O)n(C)c(=O)n3C)cc1	1044247	ZLVDOWARRKOPSW-UHFFFAOYSA-N	404.426	2.140	0	30	HEAC	
COc1cc2nc(N3CCN(C(=O)C4=C[C@H]5C=C[C@@H]4CC5)CC3)nc(N)c2cc1OC	2558658	MXXRJJCMLRPJOF-LSDHHAIUSA-N	421.501	2.400	0	30	HEAC	in-vitro
Cc1nonc1CNC(=O)c1c(-c2c(C)nn(C)c2OCC(F)(F)F)noc1C	1616057355	AFWSBBFNVBYDHW-UHFFFAOYSA-N	414.344	2.254	0	30	HEAC	
CCOC(=O)[C@H]1CS[C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1	4377832	WLIWLLUJPSFLBR-VXGBXAGGSA-N	406.382	2.077	0	30	HEAC	
Cn1nc(-c2ccc(S(=O)(=O)N[C@@H]3CCCCNC3=O)s2)cc1C(F)(F)F	1034482	CUALPLQHBLZRFP-SECBINFHSA-N	422.454	2.114	0	30	HEAC	
O=C(CC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)COCO2	1044655	PTBUGUXRRPKHNB-MRXNPFEDSA-N	410.382	2.021	0	30	HEAC	
NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](c3ccccc3)C2=O)c(Br)c1	3627308	XMEBWVAZTGGVTB-LBPRGKRZSA-N	409.261	2.144	0	30	HEAC	
CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@H]23)n1	143241100	LODREYVWDWCAOB-LYIQGSDWSA-N	418.947	2.296	0	30	HEAC	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)CO)[C@@H]3CC[C@@H]2C1	77319315	BKVRCCPOLGHPGO-LLTWYMBTSA-N	406.519	2.432	0	30	HEAC	in-vitro
O=S(=O)(NCCCCN1CCCC1)c1ccc(I)cc1	13237660	DLWNRJYULZAGGB-UHFFFAOYSA-N	408.305	2.446	0	30	HEAC	
O=S(=O)(NCCN1CCOCC1)c1cc(Br)cc(C(F)(F)F)c1	15042642	RJSFXWUOGJEATH-UHFFFAOYSA-N	417.247	2.078	0	30	HEAC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	4369717	VYDRQXWBVHHFMM-GUTAHZMQSA-N	418.530	2.454	0	30	HEAC	
O=C(O)[C@@H]1Cn2c(O)nnc2CN1C(=O)OCC1c2ccccc2-c2ccccc21	725240611	QZYRGSAUMWLILB-KRWDZBQOSA-N	406.398	2.202	0	30	HEAC	
O=C(Nc1ccc(F)cc1F)Nc1ccccc1C(=O)NCCN1CCNC1=O	1033430	OIYACYWQAHSFJO-UHFFFAOYSA-N	403.389	2.364	0	30	HEAC	
O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccs1	1030421	QSWHFEKJOVZPJU-UHFFFAOYSA-N	400.547	2.127	0	30	HEAC	
O=C(CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)COCO2	1044654	PTBUGUXRRPKHNB-INIZCTEOSA-N	410.382	2.021	0	30	HEAC	
CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@](N)(CO)C(=O)O	13515786	ZZIKIHCNFWXKDY-PJMUWQDTSA-N	401.544	2.309	0	30	HEAC	in-vitro
CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(N[C@@H]2CCCC[C@H]2O)CC1	4299532	GKUYUHNWUPCTPR-RTBURBONSA-N	419.522	2.215	0	30	HEAC	
CCOC(=O)Cc1nn(Cc2nc(C(=O)OCC)cs2)c(=O)c2ccccc12	1039214	YIEOYOWENWLNAO-UHFFFAOYSA-N	401.444	2.184	0	30	HEAC	
COc1ccc(CC2OCCO2)c2c1O[C@@H]1[C@@H](O)CCC[C@]21CCN(C)C(C)=O	2265352279	ZGOJTHOFSXFBMN-USCONSEESA-N	405.491	2.023	0	30	HEAC	
COCCCn1ccnc1CN(C)C[C@]1(O)COc2cc(-c3ccccc3)nn2C1	1615773684	JLFMEDMDIBAQBX-JOCHJYFZSA-N	411.506	2.039	0	30	HEAC	
COc1ccccc1OC[C@H]1SCCN1C(=O)CC(=O)NCc1ccncc1	27617182	NMZPDHQKGXXXGT-HXUWFJFHSA-N	401.488	2.077	0	30	HEAC	
O=c1c2cc(Cl)c(Br)cc2ncn1C[C@]1(O)C[C@H]2NCCC[C@H]2O1	77293236	BNXGPVDFDDSICC-FMKPAKJESA-N	414.687	2.042	0	30	HEAC	in-vitro
CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc3ccccc3)[C@H]2O1	96347803	WJLMSHJIYVKTDR-WHVWYTALSA-N	400.471	2.413	0	30	HEAC	in-vitro
CC(C)(C)OC(=O)N1CCN(c2nc(I)ccc2O)CC1	238097536	UNHBFMNYSVAPGM-UHFFFAOYSA-N	405.236	2.449	0	30	HEAC	
COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)Nc2ccc(F)cc2)cc1	1030374	IPWKXIBEZVDYHH-QGZVFWFLSA-N	400.410	2.195	0	30	HEAC	
O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS(=O)(=O)C1	725240958	NZJOIRIULPKTIG-CQSZACIVSA-N	415.467	2.367	0	30	HEAC	
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1	97974103	MCCPEPMTBMAZAM-HOTGVXAUSA-N	420.462	2.089	0	30	HEAC	
COC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(-c2nnc(SC)n2C)s1	2153707	LYTMVFJQVLDHIJ-SNVBAGLBSA-N	418.566	2.132	0	30	HEAC	
CO[P@@](=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	255995115	PPZMGSJRJBOSTD-DNMZCBJRSA-N	417.359	2.146	0	30	HEAC	
CCCC(=O)NCCc1ccc(S(=O)(=O)N2CCN([C@@H]3CC=CCC3)C2=N)cc1	31601260	NFGPIRVQFCRUFC-GOSISDBHSA-N	418.563	2.495	0	30	HEAC	in-man
CC(C)(C)OC(=O)NC1CCN(C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)CC1	642881974	NOMTUWPUIKZBDK-QGZVFWFLSA-N	421.494	2.355	0	30	HEAC	
CCOc1ccc(Cc2cc([C@@H]3O[C@@H]([C@@H](O)OC)[C@H](O)[C@H]3O)ccc2Cl)cc1	1774020861	DRTVQTJICCOVFS-ADAARDCZSA-N	408.878	2.456	0	30	HEAC	
COc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)NCc1ccncc1	27617177	NMZPDHQKGXXXGT-FQEVSTJZSA-N	401.488	2.077	0	30	HEAC	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1	1030967	LEJPDPSBIKBJCR-KRWDZBQOSA-N	409.398	2.267	0	30	HEAC	
CN(C)C(=O)Oc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1C1CC1	4334290	UOFNUJNHPKCMRG-UHFFFAOYSA-N	404.448	2.420	0	30	HEAC	
CCOC(=O)c1nnn2c1nc(S[C@H](C(C)=O)C(=O)OCC)c1ccccc12	1035664	XLOMUNIUPWCNIR-CQSZACIVSA-N	402.432	2.067	0	30	HEAC	
COC(=O)CCC=C=CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1	5700822	BYNHBQROLKAEDQ-GWXRFCNYSA-N	402.487	2.395	0	30	HEAC	in-man
Cn1nc(-c2ccc(S(=O)(=O)N[C@H]3CCCCNC3=O)s2)cc1C(F)(F)F	1034481	CUALPLQHBLZRFP-VIFPVBQESA-N	422.454	2.114	0	30	HEAC	
OC[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1O	108473800	YCMBPTJJSYKEAD-MOUTVQLLSA-N	406.478	2.477	0	30	HEAC	in-vitro
CC(=O)Nc1ccccc1OC[C@@H](O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1	1039603	OHZZAEMROBEZMU-CYBMUJFWSA-N	418.393	2.272	0	30	HEAC	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)cc1	20230665	QYXCYVVCEUXUQG-UHFFFAOYSA-N	403.504	2.030	0	30	HEAC	
COc1cc2c(c(OC)c1OC)C1=C(C[C@H](O)[C@H](OC)CC1)[C@H](NC(C)=O)CC2	5160401	OCZBEEIHYYZKFG-FGTMMUONSA-N	405.491	2.477	0	30	HEAC	
COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)Nc2ccc(F)cc2)cc1	1030371	IPWKXIBEZVDYHH-KRWDZBQOSA-N	400.410	2.195	0	30	HEAC	
CC(=C1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O)N(C)C	2265279346	DBNJKEQMPRYWHL-UHFFFAOYSA-N	419.791	2.080	0	30	HEAC	
COc1ccc(NC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1	1033334	MSIPCFYVXQRITM-QGZVFWFLSA-N	400.410	2.195	0	30	HEAC	
CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OC(=O)C(C)(C)C	4304931	ZFAPOQVZTBQPBO-YNEHKIRRSA-N	419.482	2.243	0	30	HEAC	
CN(C)c1cccc2c(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cccc12	4362726	BJOYUAOMUXGUNJ-UHFFFAOYSA-N	419.528	2.032	0	30	HEAC	
CN1CC(=O)N2[C@@H](c3ccc4oc(=O)oc4c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O	575418489	QBWNUEJPRUVNTD-QRWLVFNGSA-N	403.394	2.182	0	30	HEAC	
CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21	5651381	TUZYXOIXSAXUGO-PZSHMICQSA-N	424.534	2.440	0	30	HEAC	
COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)c2ccc(Cl)cc2)cc1	1033424	PBRFAEIULHPJRC-KRWDZBQOSA-N	401.850	2.318	0	30	HEAC	
CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@@H](O)OC)[C@H](O)[C@H]3O)ccc2Cl)cc1	1774020863	DRTVQTJICCOVFS-MJCUULBUSA-N	408.878	2.456	0	30	HEAC	
CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(N[C@H]2CCCC[C@@H]2O)CC1	4299531	GKUYUHNWUPCTPR-OALUTQOASA-N	419.522	2.215	0	30	HEAC	
C[C@@H](Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)NC[C@H](O)c1cccc(Cl)c1	8035123	JEDJMKTVUPSHFW-NHYWBVRUSA-N	421.833	2.231	0	30	HEAC	
CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)[C@@H]3OC(C)(C)O[C@@H]32)n1	143240886	LODREYVWDWCAOB-DNIRFERGSA-N	418.947	2.296	0	30	HEAC	
O=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12)c1ccccc1	2168205	BUVOCOQOYNGMCO-UHFFFAOYSA-N	423.424	2.291	0	30	HEAC	
Cc1cc(CNS(=O)(=O)c2ccc(N3CCOCC3)nc2)c(C(F)(F)F)o1	20223704	DNZJDVFKZDFSPL-UHFFFAOYSA-N	405.398	2.317	0	30	HEAC	
CCCC(=O)NCCc1ccc(S(=O)(=O)N2CCN([C@H]3CC=CCC3)C2=N)cc1	31601255	NFGPIRVQFCRUFC-SFHVURJKSA-N	418.563	2.495	0	30	HEAC	in-man
O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS(=O)(=O)C1	725240957	NZJOIRIULPKTIG-AWEZNQCLSA-N	415.467	2.367	0	30	HEAC	
O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O	725262542	RVUOKPXLZZZISL-SFHVURJKSA-N	401.440	2.119	0	30	HEAC	
O[C@H](COc1ccc(F)cc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1	20405927	YOJDDGIHBGIRMG-AWEZNQCLSA-N	400.376	2.196	0	30	HEAC	
O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O	725262538	RVUOKPXLZZZISL-GOSISDBHSA-N	401.440	2.119	0	30	HEAC	
Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccc(N2CCOCC2)nc1	20223703	IKMLFKXHIROOKD-UHFFFAOYSA-N	414.487	2.360	0	30	HEAC	
CC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)c2ccc(Cl)cc2)CC1	19835296	UWVJOJPZWXOIAI-UHFFFAOYSA-N	403.932	2.171	0	30	HEAC	
CS(=O)(=O)N1CCN([C@]2(C#N)CCN3CCc4c(oc5ccccc45)[C@@H]3C2)C1=O	34385037	KNOLERMDKAPVJS-OXJNMPFZSA-N	414.487	2.085	0	30	HEAC	
CC(=O)C(=CN(C)C)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20365276	ZCBRDUVKQIKMGX-UHFFFAOYSA-N	404.820	2.437	0	30	HEAC	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccsc1C(=O)OC	8626499	PFLRQPAFNYALBQ-UHFFFAOYSA-N	415.445	2.139	0	30	HEAC	
COC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)O	97976072	QUDOFHJAZMIEDX-ONSCTEFMSA-N	416.518	2.383	0	30	HEAC	
CN(C)C=NC(=O)NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	254395850	AKLKUBYJSMQFAD-UHFFFAOYSA-N	406.840	2.175	0	30	HEAC	
COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)[C@H](C)C2)c(C)c1	209412877	WRONAJQPZWDYAR-CYBMUJFWSA-N	410.482	2.005	0	30	HEAC	
COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N1CC=CCNS1(=O)=O	223562539	MNEBQVOUOHFVNS-FQEVSTJZSA-N	416.499	2.056	0	30	HEAC	
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O	100115726	QUANISJMUGIEPC-YWMAMYRUSA-N	419.375	2.422	0	30	HEAC	
CC(=O)Nc1cccc(-n2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2)c1	4324657	BVVPDTSCQOOXQZ-UHFFFAOYSA-N	411.443	2.367	0	30	HEAC	
CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1	1030014	RHCZNJGRUNEACZ-UHFFFAOYSA-N	412.508	2.383	0	30	HEAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	118924440	KAHZQJKLALFAGB-RBBVUFIQSA-N	424.578	2.420	0	30	HEAC	
COC(=O)c1ccc(S(=O)(=O)NNc2ncnc3cc(C(C)(C)C)sc23)n1C	12340410	WZUWUWGGWVMWHV-UHFFFAOYSA-N	423.520	2.419	0	30	HEAC	
CC(C)CCCCCC(=O)NCCN(CO)CCNC(=O)c1ccccc1C(=O)O	5757939	KXWBMYVIQBCGJO-UHFFFAOYSA-N	421.538	2.089	0	30	HEAC	
C[C@H](Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)NC[C@@H](O)c1cccc(Cl)c1	1493301	JEDJMKTVUPSHFW-IAQYHMDHSA-N	421.833	2.231	0	30	HEAC	
O=C(O)[C@H]1CS(=O)(=O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21	399740834	XTWXTTZLOJBEDT-GOSISDBHSA-N	401.440	2.119	0	30	HEAC	
Cc1nn(C)c2c1[C@@H](C(=O)NCc1ccco1)N(C)C(=O)c1cccn1C/C=C\CO2	2265378597	XRQFGBJWQZKHLA-HMECNJMJSA-N	423.473	2.201	0	30	HEAC	
CCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCN(C(=O)OCC)C4)c1N	8383010	MFUGPLXFJQVPDZ-UHFFFAOYSA-N	416.463	2.151	0	30	HEAC	
COC(=O)CCC=C=CC[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccccc1	5700825	BYNHBQROLKAEDQ-QLYLXXOISA-N	402.487	2.395	0	30	HEAC	in-man
CC(=O)Nc1ccccc1OC[C@H](O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1	1039602	OHZZAEMROBEZMU-ZDUSSCGKSA-N	418.393	2.272	0	30	HEAC	
CS(=O)(=O)N1CCN([C@@]2(C#N)CCN3CCc4c(oc5ccccc45)[C@@H]3C2)C1=O	34385038	KNOLERMDKAPVJS-JXFKEZNVSA-N	414.487	2.085	0	30	HEAC	
CCCCN1Cc2c(n(CC(=O)OCC)c3cc(-c4ccccc4)nn3c2=O)C1=O	4332984	UCNMKQJYGPQATH-UHFFFAOYSA-N	408.458	2.482	0	30	HEAC	
CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1	8636788	RAGGZGKXSPTXOR-UHFFFAOYSA-N	421.295	2.423	0	30	HEAC	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1Nc1c(N[S@](=O)C(C)(C)C)c(=O)c1=O	2048484316	SGWXTOZCUOBRKV-QRCCNBFVSA-N	413.540	2.405	0	30	HEAC	
CN(C)C(=O)Oc1nnc(SCCS(=O)(=O)c2ccc(F)cc2)n1C1CC1	1034096	GOCXAWQJNAZUTQ-UHFFFAOYSA-N	414.484	2.379	0	30	HEAC	
Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4)CC3=O)sc2n1	1036552	FGYOKYSVOISZPE-UHFFFAOYSA-N	409.471	2.016	0	30	HEAC	
CCOC(=O)[C@@H]1CS[C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1	4377833	WLIWLLUJPSFLBR-RYUDHWBXSA-N	406.382	2.077	0	30	HEAC	
Cc1cc(NC[C@H](O)CNC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O	95937822	CVXRTGZTLBFDER-AWEZNQCLSA-N	423.922	2.276	0	30	HEAC	
CC(C)(C)OC(=O)N[C@@H](CCCN(C(=N)N)C(=O)OCc1ccccc1)C(=O)O	71618126	MFPIBWOZFXVTFG-AWEZNQCLSA-N	408.455	2.277	0	30	HEAC	
O=S(=O)(C[C@@H](O)CS(=O)(=O)c1ccc(Br)cc1)c1ccccc1	1042351	QFWDJGHINFDWSE-CYBMUJFWSA-N	419.318	2.058	0	30	HEAC	
CNS(=O)(=O)c1ccc(C(F)(F)F)cc1[S@@](=O)c1ccccc1C(=O)O	4375731	PINDQHQXJFMBBT-RUZDIDTESA-N	407.391	2.478	0	30	HEAC	
CS(=O)(=O)N1CCN([C@]2(C#N)CCN3CCc4c(oc5ccccc45)[C@H]3C2)C1=O	142198950	KNOLERMDKAPVJS-OXQOHEQNSA-N	414.487	2.085	0	30	HEAC	
COC(=O)c1cnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1C(F)(F)F	1026571	RFAARMWUYAHZCA-UHFFFAOYSA-N	410.761	2.241	0	30	HEAC	
O=C(O)c1sccc1S(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	6156818	RYEFTJREGJIOBT-UHFFFAOYSA-N	421.422	2.371	0	30	HEAC	
COC(=O)c1ccc(C(=O)OC)c(N2C(=O)C[C@H](Sc3ccccc3N)C2=O)c1	100393570	JBUMGMPTWCVYBT-INIZCTEOSA-N	414.439	2.266	0	30	HEAC	
Cn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C	1034555	YEOMJLIGYIAARN-UHFFFAOYSA-N	424.388	2.142	0	30	HEAC	
CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(=O)NCC(=O)O	36049458	NCSZTSDVISWTLA-UHFFFAOYSA-N	402.276	2.303	0	30	HEAC	
CNS(=O)(=O)c1cc(Br)ccc1[S@@](=O)c1ccccc1C(=O)O	6161593	RKQQOWLIGPREBW-JOCHJYFZSA-N	418.290	2.222	0	30	HEAC	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	96030766	BWCPGWRDUCWIIR-IOPSIVNNSA-N	406.519	2.432	0	30	HEAC	
Cc1cc(NC[C@@H](O)CNC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O	95937823	CVXRTGZTLBFDER-CQSZACIVSA-N	423.922	2.276	0	30	HEAC	
O=C(CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O)OCc1ccccc1	238790607	IOCMTLUYJPUAGS-FPOVZHCZSA-N	417.465	2.443	0	30	HEAC	
O=C(O)c1cc(I)c(I)cc1C(=O)O	21997837	RWFDZJFUBBFWKQ-UHFFFAOYSA-N	417.924	2.292	0	30	HEAC	
Cc1ccc(S(=O)(=O)NC(=O)OC[C@@H]2CN(Cc3ccccc3)CCO2)cc1	4334860	OWIADZOKVAYOGG-SFHVURJKSA-N	404.488	2.311	0	30	HEAC	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1	1030970	LEJPDPSBIKBJCR-QGZVFWFLSA-N	409.398	2.267	0	30	HEAC	
CC(C)(C)OC(=O)NC1CCN(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)CC1	642881973	NOMTUWPUIKZBDK-KRWDZBQOSA-N	421.494	2.355	0	30	HEAC	
O=C(N[C@H]1CCCCNC1=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12	1034473	LSPQUCWRYDLFJF-SFHVURJKSA-N	411.483	2.277	0	30	HEAC	
CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12	1857524113	IXNQUCOVJRJRGJ-UHFFFAOYSA-N	419.493	2.022	0	30	HEAC	
CCOC(=O)c1nnn2c1nc(S[C@@H](C(C)=O)C(=O)OCC)c1ccccc12	1035663	XLOMUNIUPWCNIR-AWEZNQCLSA-N	402.432	2.067	0	30	HEAC	
COCCCn1ccnc1CN(C)C[C@@]1(O)COc2cc(-c3ccccc3)nn2C1	1615773685	JLFMEDMDIBAQBX-QFIPXVFZSA-N	411.506	2.039	0	30	HEAC	
Cc1ccc2nc(-c3ccc(N)c(S(=O)(=O)O)c3)sc2c1S(=O)(=O)O	2243610	ANZCWTMNWQPOQI-UHFFFAOYSA-N	400.459	2.347	0	30	HEAC	
CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)[C@@H]3OC(C)(C)O[C@H]32)n1	118830679	LODREYVWDWCAOB-URBCHYCLSA-N	418.947	2.296	0	30	HEAC	
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)nc12	38334558	UCQQSJOPBIXDQW-UHFFFAOYSA-N	421.332	2.100	0	30	HEAC	
O=C1NCCN1CCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1030676	JXSQNCSNPYZVBJ-UHFFFAOYSA-N	405.320	2.028	0	30	HEAC	
COc1cc2c(c(OC)c1OC)C1=C(C[C@H](O)[C@@H](OC)CC1)[C@@H](NC(C)=O)CC2	31439031	OCZBEEIHYYZKFG-BZSNNMDCSA-N	405.491	2.477	0	30	HEAC	
CS(=O)(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1	4347259	DSAWRRROKBCABA-UHFFFAOYSA-N	401.414	2.194	0	30	HEAC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C	38633909	MHKSVJLDCGZOIC-ZPDKUKPCSA-N	402.487	2.273	0	30	HEAC	
O=C(O)CCC1(C(=O)O)c2ccccc2C(CCC(=O)O)(C(=O)O)c2ccccc21	2265362079	BUGVZMYPGWCETG-UHFFFAOYSA-N	412.394	2.471	0	30	HEAC	
O=C(c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)o1)N1CCOCC1	1038740	GWYYNQCIQQEDEN-UHFFFAOYSA-N	404.366	2.140	0	30	HEAC	
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O	118936052	SOGONHOGEFLVPE-RNYKWATJSA-N	416.514	2.392	0	30	HEAC	
COC(=O)c1ccc(Cn2c(=O)c3[nH]cnc3n(-c3cccc(SC)c3)c2=O)cc1	1040194	SXTYQXJFXWEVFX-UHFFFAOYSA-N	422.466	2.432	0	30	HEAC	
CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)ccc1OC	1487818	LKEVYMKDZMOTIM-MRXNPFEDSA-N	403.456	2.476	0	30	HEAC	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	4416999	MULICLCRGFYQJF-LLTWYMBTSA-N	406.519	2.432	0	30	HEAC	in-vitro
CO[P@](=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C	255995116	PPZMGSJRJBOSTD-NQNZVUTLSA-N	417.359	2.146	0	30	HEAC	
O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CS(=O)(=O)C1	757154196	OQYDFIYQFXYTGD-UHFFFAOYSA-N	401.440	2.167	0	30	HEAC	
COc1cc2c(c(OC)c1OC)C1=C(C[C@H](O)[C@@H](OC)CC1)[C@H](NC(C)=O)CC2	299754748	OCZBEEIHYYZKFG-SQNIBIBYSA-N	405.491	2.477	0	30	HEAC	
CCc1c[nH]c2ncnc(N3CC[C@@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12	53298420	MOZRQQTUYAYCQT-HXUWFJFHSA-N	400.433	2.136	0	30	HEAC	
CCOC(=O)NC(=O)C(C=NOCc1ccc(Cl)cc1)C(=O)NC(=O)OCC	254500825	ITQVWRRDFFUBCN-UHFFFAOYSA-N	413.814	2.004	0	30	HEAC	
CCCc1cnc(N2CCCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1	1048302	KWZYFFVIARWYKD-UHFFFAOYSA-N	417.535	2.348	0	30	HEAC	
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3oc(=O)oc3c2)C1=O	77312178	QBWNUEJPRUVNTD-FOIQADDNSA-N	403.394	2.182	0	30	HEAC	in-vitro
Cc1nc2c(=O)n(C)c3c(c(=O)n(-c4ccccc4)c(=O)n3-c3ccccc3)c2o1	1044252	UKTMDWQTAHGFAP-UHFFFAOYSA-N	400.394	2.290	0	30	HEAC	
O=C(NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1	1024177	KNVJGMSVGFRSJO-UHFFFAOYSA-N	423.878	2.323	0	30	HEAC	
O=C(O)CCOCCOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	390835892	PSNKSDUNMXNXDE-KROLTMCQSA-N	417.499	2.143	0	30	HEAC	
COC(=O)c1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)n1C	1029106	ZDKAATXNULNDFP-UHFFFAOYSA-N	412.895	2.137	0	30	HEAC	
CCOC(=O)c1cn2nc(Oc3ccc(N4CCN(C(C)=O)CC4)cc3)ccc2n1	1035227	HJIVLZAURHOFCH-UHFFFAOYSA-N	409.446	2.367	0	30	HEAC	
Cc1ccc(N2CC(=O)N(NC(=O)c3sc4nc(C)cc(C)c4c3N)CC2=O)cc1	1036157	ZBWCPJFYNGIIEW-UHFFFAOYSA-N	423.498	2.324	0	30	HEAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	118924444	KAHZQJKLALFAGB-HOZQPABSSA-N	424.578	2.420	0	30	HEAC	
CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(N[C@H]2CCCC[C@H]2O)CC1	4299533	GKUYUHNWUPCTPR-RBUKOAKNSA-N	419.522	2.215	0	30	HEAC	
O=C(N[C@@H]1CCCCNC1=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12	1034474	LSPQUCWRYDLFJF-GOSISDBHSA-N	411.483	2.277	0	30	HEAC	
CCc1cccc(C)c1N(C(=O)CSC[C@H](NC(C)=O)C(=O)O)[C@@H](C)COC	96327261	HEFXMEPCHCUHDE-YOEHRIQHSA-N	410.536	2.248	0	30	HEAC	
COc1cc2c(c(OC)c1OC)C1=C(C[C@H](O)[C@H](OC)CC1)[C@@H](NC(C)=O)CC2	5160492	OCZBEEIHYYZKFG-OKZBNKHCSA-N	405.491	2.477	0	30	HEAC	
NC12CC(C1)N(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2	2265384611	ZYDLCIQBZNRRKT-UHFFFAOYSA-N	416.359	2.181	0	30	HEAC	
COC(=O)c1cccc2c(B(O)OC(C)(C)C(C)(C)O)cn(C(=O)OC(C)(C)C)c12	200336371	LXJPVILCITZHSO-UHFFFAOYSA-N	419.283	2.465	0	30	HEAC	
Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1	1843102	JEYKZWRXDALMNG-UHFFFAOYSA-N	421.567	2.227	0	30	HEAC	in-man
O=C(O)CCOCCOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	390835893	PSNKSDUNMXNXDE-ZMXQLYDGSA-N	417.499	2.143	0	30	HEAC	
COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)c2ccc(Cl)cc2)cc1	1033425	PBRFAEIULHPJRC-QGZVFWFLSA-N	401.850	2.318	0	30	HEAC	
CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)OCc1ccccc1)[C@H](C(=O)O)CO2	382685096	DWUWADCTSDKJFA-HNNXBMFYSA-N	406.435	2.098	0	30	HEAC	
Cc1nc(N)nc(NNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	1042833	YMMBPJZNBBNPBH-UHFFFAOYSA-N	416.307	2.105	0	30	HEAC	
CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)[C@H]1/N=N/c1ccc(C)cc1[N+](=O)[O-]	111882598	QECWZSQQCHEKBD-QBNCKDSPSA-N	416.419	2.426	0	30	HEAC	
CCOc1ccc(C(=O)Cn2c(=O)c(C(=O)OC)cn(-c3ccc(C)cc3)c2=O)cc1	2265298472	DWHQTIHZDYWSLD-UHFFFAOYSA-N	422.437	2.376	0	30	HEAC	
COC(=O)CCC=C=CC[C@@H]1[C@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@H]1O	4213280	BYNHBQROLKAEDQ-ABGHFMTNSA-N	402.487	2.395	0	30	HEAC	in-man
CO[C@@H]1C[C@H](O)[C@](CO)(c2cc(C)cc(-c3cc(C)ccc3C(=O)O)c2C(=O)O)O1	504084747	YIEHKARHDCQRNL-SPEDKVCISA-N	416.426	2.308	0	30	HEAC	
Cn1c(=O)c2c3oc(-c4ccccc4)nc3c(=O)n(-c3ccccc3)c2n(C)c1=O	1044357	YEAUWQXJMRHZSW-UHFFFAOYSA-N	400.394	2.196	0	30	HEAC	
O=C(O)Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(Cc1ccccc1)C2=O	35563480	MAMYVQWLUKMJDJ-UHFFFAOYSA-N	414.421	2.404	0	30	HEAC	
Cc1cc(Cl)cc(Br)c1OC[C@@H](O)CN1CCC(C(N)=O)CC1	4324459	CWEUAOIUQXXEJP-ZDUSSCGKSA-N	405.720	2.348	0	30	HEAC	
COc1cc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O	14616718	XTRARZPRFYUCGZ-HOTGVXAUSA-N	422.474	2.134	0	30	HEAC	biogenic
CC(=O)O[C@@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	38609753	PJACGMJBJNDALK-ZFTCBNFESA-N	402.487	2.128	0	30	HEAC	
CON=CCc1c(C#N)c(=O)ncn1CCNc1ncc(C(F)(F)F)cc1Cl	254400174	YICDITHPXZPREB-UHFFFAOYSA-N	414.775	2.469	0	30	HEAC	
CNS(=O)(=O)c1cc(Br)ccc1[S@](=O)c1ccccc1C(=O)O	6161594	RKQQOWLIGPREBW-QFIPXVFZSA-N	418.290	2.222	0	30	HEAC	
Cn1c(=O)c2c(nc(N3CCCC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O	1034559	VBQLINJRWIVTCD-UHFFFAOYSA-N	408.289	2.389	0	30	HEAC	
CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O	38359424	POXMMSHWVBSCKK-JLMDMGSGSA-N	415.486	2.026	0	30	HEAC	in-vitro
COC(=O)c1cc(I)cc(I)c1N	5124788	YGZBJXBPLSTHMS-UHFFFAOYSA-N	402.957	2.265	0	30	HEAC	
COc1ccc(CCNC(=O)c2nc3ccccc3c(=O)n2-n2cccc2)cc1OC	1048212	QVESVOCURSZLBR-UHFFFAOYSA-N	418.453	2.499	0	30	HEAC	
CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1	1032943	UBNZXLXIARFENG-UHFFFAOYSA-N	403.888	2.198	0	30	HEAC	
O=C(NC(=S)N1CCN(C(=S)NC(=O)c2ccccc2)CC1)c1ccccc1	1043674	ZMDSYFYBAREWPC-UHFFFAOYSA-N	412.540	2.034	0	30	HEAC	
O=C(C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1	1033336	AAIOXXIRNCHNMB-INIZCTEOSA-N	406.364	2.465	0	30	HEAC	
Nc1ncnc2c1nc(Nc1ccc(-c3ccccc3)cc1)n2[C@H]1C[C@H](O)[C@@H](CO)O1	5162594	ZMDIPFGNSFFLHV-RCCFBDPRSA-N	418.457	2.460	0	30	HEAC	
CCOC(=O)Cn1cnc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1=O	16697341	OZLUJRNPQLWHBT-UHFFFAOYSA-N	416.478	2.017	0	30	HEAC	
COc1cc2nc(N(C)CCCN3C(=O)c4ccccc4C3=O)nc(N)c2cc1OC	238790132	VQUFGGNRKUFXNX-UHFFFAOYSA-N	421.457	2.352	0	30	HEAC	
CO[C@H]1C[C@H](O)[C@](CO)(c2cc(C)cc(-c3cc(C)ccc3C(=O)O)c2C(=O)O)O1	605699326	YIEHKARHDCQRNL-SVMVAKDDSA-N	416.426	2.308	0	30	HEAC	
O=S(=O)(NCCc1ccccn1)c1cc(S(=O)(=O)c2ccccc2)cs1	1034817	IPWNYUQJCCGHJH-UHFFFAOYSA-N	408.526	2.497	0	30	HEAC	
O=C(NCCN1CCN(c2nccc(C(F)(F)F)n2)CC1)NC1CCCCC1	63150929	JXCXJROXLFHFBV-UHFFFAOYSA-N	400.449	2.249	0	30	HEAC	
O[C@@H](COc1ccc(F)cc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1	20405925	YOJDDGIHBGIRMG-CQSZACIVSA-N	400.376	2.196	0	30	HEAC	
COc1ccc(NC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1	1033335	MSIPCFYVXQRITM-KRWDZBQOSA-N	400.410	2.195	0	30	HEAC