smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1	112047	LLPRQJHYTJPMPP-UHFFFAOYSA-N	310.447	4.966	0	30	DJAC	
CC(=NO)c1ccc2cc(Br)c3ccccc3c2c1	263602611	MNNDVSWQIULTHP-UHFFFAOYSA-N	314.182	4.954	0	30	DJAC	
CCOc1ccsc1-c1nnc(-c2ccc(Cl)cc2)o1	82863	HIJCNSMIYNMLQX-UHFFFAOYSA-N	306.774	4.517	0	30	DJAC	
CC(C)(C)c1cc2ccccc2c(S(=O)(=O)O)c1C(C)(C)C	33605592	RSOAMRXKGHCGNC-UHFFFAOYSA-N	320.454	4.682	0	30	DJAC	
O=C(Nc1ccc(C2SCCS2)cc1)c1ccccc1F	165992	MVYSWRMIBDILEH-UHFFFAOYSA-N	319.426	4.557	0	30	DJAC	
Clc1ccccc1-c1nnc2c3ccccc3c(Cl)cn12	72232934	XELMFLIWXPOUBT-UHFFFAOYSA-N	314.175	4.856	0	30	DJAC	
BrCc1sc2ccccc2c1Br	330058	BUNOEEYYSRWYIJ-UHFFFAOYSA-N	306.022	4.559	0	30	DJAC	
Nc1cnc(Oc2c(Cl)cccc2Cl)c(C(F)(F)F)c1	78342	SHAOBOYFSIBHML-UHFFFAOYSA-N	323.101	4.782	0	30	DJAC	
CC(C)(CC(=O)Nc1cccnc1)Sc1ccc(Cl)cc1	156569	BTOAYOHUNSGUID-UHFFFAOYSA-N	320.845	4.635	0	30	DJAC	
CCCCOC(=O)C[C@](C)(O)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C	38647575	ICPXGSJJLTZHKN-ZPIRLNNOSA-N	322.489	4.800	0	30	DJAC	
Brc1nc2c(Oc3ccccc3)cccc2s1	39394335	SZSSTDQKVDHLIU-UHFFFAOYSA-N	306.184	4.851	0	30	DJAC	
S=c1nc(Nc2ccccc2)c2c3c(sc2[nH]1)CCCC3	5593496	MLNPIHYNSDGMNI-UHFFFAOYSA-N	313.451	4.976	0	30	DJAC	
N[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(F)c1	228431257	XQIDZKQILJXOPE-ZDUSSCGKSA-N	303.686	4.546	0	30	DJAC	
O=C(Nc1cccc(Cl)c1)O[C@@H]1CCCCc2cccnc21	172552	ZOWODTCBBJTMLD-OAHLLOKOSA-N	316.788	4.751	0	30	DJAC	
Clc1ccc(CNc2nc(Cl)nc3ccccc23)cc1	11756137	HHJNTBBYHYKRIQ-UHFFFAOYSA-N	304.180	4.549	0	30	DJAC	
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCc2ccccc21	157281	UTUQOJLJDUSKGV-UHFFFAOYSA-N	320.314	4.690	0	30	DJAC	
Cc1cn(C(=O)Nc2ccc(Cl)cc2)nc1-c1cccs1	141283	ULJKPTZECLKXRA-UHFFFAOYSA-N	317.801	4.654	0	30	DJAC	
Fc1ccc(Cn2ccnc2-c2ccc(C(F)(F)F)cc2)cc1	120003	FHCVPNNDYPIBPE-UHFFFAOYSA-N	320.289	4.756	0	30	DJAC	
CC(C)(C)c1ccc(-c2noc(-c3ccc4c(c3)CCO4)n2)cc1	146102	BZBYTVLRORICHI-UHFFFAOYSA-N	320.392	4.636	0	30	DJAC	
O=C(N/C=C/c1ccsc1)Nc1ccccc1C(F)(F)F	81723	MBWBSCWRIAMSGZ-FNORWQNLSA-N	312.316	4.559	0	30	DJAC	
COc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1	152641	JPBYXUIXEQOPNV-UHFFFAOYSA-N	324.327	4.628	0	30	DJAC	
CCN(CC)[C@H](C)CN1c2ccccc2CCc2ccccc21	5139366	IFKXGGXTWBFSFQ-QGZVFWFLSA-N	308.469	4.654	0	30	DJAC	
Cc1cccc2c1N(C(=S)Nc1ccccc1Cl)CCC2	67411	SPZONVFTRMLCCV-UHFFFAOYSA-N	316.857	4.798	0	30	DJAC	
Clc1ccc2c(N3CCC(n4cccc4)CC3)ccnc2c1	170937	PMZXCXXAIYTPBO-UHFFFAOYSA-N	311.816	4.531	0	30	DJAC	
CC(C)[C@H](OC(=O)c1ccccc1)c1nccc2ccccc12	173519	DPPHXDGJFPXPHI-IBGZPJMESA-N	305.377	4.789	0	30	DJAC	
Cc1cc(OC(=O)c2cccs2)c(Cl)c(C)c1Cl	150549	CYPUCEKKEYFWLO-UHFFFAOYSA-N	301.194	4.891	0	30	DJAC	
O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCc2ccccc21	157286	GDIHXPBJLYTMDI-UHFFFAOYSA-N	321.207	4.978	0	30	DJAC	
Clc1ccccc1CSC1=NCCCN1C1CCCCC1	3138699	QGHZBHBPGFEOTP-UHFFFAOYSA-N	322.905	4.968	0	30	DJAC	
CC(C)(C)OC(=O)N1C=C(c2c[nH]c3ccc(F)cc23)CCC1	238100482	DEBNDTFWEOORRW-UHFFFAOYSA-N	316.376	4.679	0	30	DJAC	
COc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	4369929	LHXMMRGMJDCCPZ-QIYLELGZSA-N	314.469	4.611	0	30	DJAC	
COc1ccc(OCCCCCCBr)c(Cl)c1	6018010	UKOSNWUWCKENON-UHFFFAOYSA-N	321.642	4.683	0	30	DJAC	
C[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	13466846	QLPXACPMYLBLST-MCJRFYRHSA-N	316.485	4.515	0	30	DJAC	
CCN(CC)[C@@H](C)CN1c2ccccc2CCc2ccccc21	5139363	IFKXGGXTWBFSFQ-KRWDZBQOSA-N	308.469	4.654	0	30	DJAC	
CN(C)CCO[C@H](c1ccccc1)c1ccccc1C(C)(C)C	1481742	OGNRRAFRDFGFKA-HXUWFJFHSA-N	311.469	4.652	0	30	DJAC	in-man
CCCC(=O)Oc1cc(C)c(OC(=O)CCC)c2ccccc12	1676	TUWJQNVAGYRRHA-UHFFFAOYSA-N	314.381	4.559	0	30	DJAC	biogenic,world
O=C1c2ccccc2N=C(c2ccc(Cl)cc2)C1(Cl)Cl	39124040	ONCJBNXJTIAKHD-UHFFFAOYSA-N	324.594	4.831	0	30	DJAC	
COc1ccc(C(=O)c2cc3cc(Cl)cc(Cl)c3o2)cc1	83725	MEFYSODJIIWGJQ-UHFFFAOYSA-N	321.159	4.979	0	30	DJAC	
O=C(OCCc1csc2ccccc12)c1ccc(Cl)cc1	101414	FGBKELUTAVIXSC-UHFFFAOYSA-N	316.809	4.954	0	30	DJAC	
FC(F)(F)[C@H]1CCC[C@@H](N[C@H]2CCC[C@@H](C(F)(F)F)C2)C1	34781462	CWLMKZQZGZWEAK-IWDIQUIJSA-N	317.317	4.818	0	30	DJAC	in-vitro
Cc1ccc(SC(=O)c2sc(C)nc2C(F)(F)F)cc1	127644	YSFAXDHDPRZXTB-UHFFFAOYSA-N	317.357	4.711	0	30	DJAC	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=S)Nc1cccc(F)c1	13464570	IETJHKSEQGKSOZ-WQVCFCJDSA-N	308.466	4.573	0	30	DJAC	
FC(F)(F)c1cc2cc(Br)ccc2c(Cl)n1	720546236	GGMJKXVHDYSAAN-UHFFFAOYSA-N	310.500	4.670	0	30	DJAC	
CCCCCC(=O)Oc1ccccc1OC(=O)CCCCC	38645748	ROYLHNCAKTYWLD-UHFFFAOYSA-N	306.402	4.658	0	30	DJAC	
O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1O	139704	FJIIZNKTKISOBM-UHFFFAOYSA-N	316.571	4.605	0	30	DJAC	
COC(=C1C2CC3CC(C2)CC1C3)c1cccc(O)c1Cl	1911936393	BCTDKLAEYZRTGE-UHFFFAOYSA-N	304.817	4.859	0	30	DJAC	
CC(C)OC(=O)CCCCCCCCCCC(=O)OC(C)C	33605112	VDAKTNSFAPXQKN-UHFFFAOYSA-N	314.466	4.791	0	30	DJAC	
CN(C)CCO[C@@H](c1ccccc1)c1ccccc1C(C)(C)C	5439905	OGNRRAFRDFGFKA-FQEVSTJZSA-N	311.469	4.652	0	30	DJAC	in-man
O=C1OC(=CNc2ccc(Cl)cc2Cl)c2ccccc21	2265276281	LWANYLPKFIBDSG-UHFFFAOYSA-N	306.148	4.574	0	30	DJAC	
CCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCC	2521496	QZEDXQFZACVDJE-UHFFFAOYSA-N	320.454	4.772	0	30	DJAC	
Cc1c(O)c(C(C)C)c(=O)n(-c2ccccc2)c1-c1ccccc1	88284	XXCMYBYACWWASC-UHFFFAOYSA-N	319.404	4.642	0	30	DJAC	
Cc1nc(C(F)(F)F)nc(Sc2ccc(Cl)cc2)c1C	123872	JVWHDJKKWXCOMJ-UHFFFAOYSA-N	318.751	4.917	0	30	DJAC	
CCOC(C[C@@H](c1ccc(Cl)cc1)c1ccccn1)OCC	263583790	ALYLOUQYCVDQFS-INIZCTEOSA-N	319.832	4.656	0	30	DJAC	
Cc1ccc(NC(=S)N2CCCc3cccc(C)c32)c(C)c1	67437	FYXZHINOOBVFNL-UHFFFAOYSA-N	310.466	4.761	0	30	DJAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=S)Nc1cccc(F)c1	138494	IETJHKSEQGKSOZ-KCXAZCMYSA-N	308.466	4.573	0	30	DJAC	
Cc1cc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)no1	4395016	OZIXRDOBNFIGOU-UHFFFAOYSA-N	300.427	4.574	0	30	DJAC	
CN1CCC(=C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1	65739647	UQPDCFDFUFTVEA-UHFFFAOYSA-N	322.839	4.746	0	30	DJAC	in-vitro
C[C@H](NCc1cc(Cl)nc(Cl)c1)c1ccc(Cl)cc1	221114523	GQJLDQCISUGCOU-VIFPVBQESA-N	315.631	4.893	0	30	DJAC	
CCCN(CCc1cccs1)c1ccc2c(c1)CCC[C@@H]2O	95929175	GKBVFDBRRVPDGI-IBGZPJMESA-N	315.482	4.577	0	30	DJAC	
CCCC[C@H](CC)COC[C@H](CO)OC[C@H](CC)CCCC	256103131	BRPQFUCEJUMNGY-OTWHNJEPSA-N	316.526	4.813	0	30	DJAC	
O=C(c1csc(-c2ccc(Cl)cc2)c1)N1CCCCC1	171674	NGEIORFKAWRGGP-UHFFFAOYSA-N	305.830	4.695	0	30	DJAC	
Nc1ccccc1SCc1ncc(C(F)(F)F)cc1Cl	126887	DCHCZGRJRONYFL-UHFFFAOYSA-N	318.751	4.628	0	30	DJAC	
CN(C)c1ccc(NC(=O)Nc2csc3ccccc23)cc1	154192	HQSRXNXHWBDEQH-UHFFFAOYSA-N	311.410	4.611	0	30	DJAC	
CCCN(CCc1cccs1)c1ccc2c(c1)CCC[C@H]2O	83330993	GKBVFDBRRVPDGI-LJQANCHMSA-N	315.482	4.577	0	30	DJAC	
Clc1ccc(CSC2=NCCCN2C2CCCCC2)cc1	3138698	PEGZLKBCFYRAHK-UHFFFAOYSA-N	322.905	4.968	0	30	DJAC	
COc1ccc(NC(=O)C2(C(C)C)CCCCCC2)c(C)c1	6070103	YSCNEKGZQWJYEE-UHFFFAOYSA-N	303.446	4.939	0	30	DJAC	
O=C(CC=NOCc1c(Cl)cccc1Cl)c1ccccc1	254698197	RPHXDRGVRZFVQF-UHFFFAOYSA-N	322.191	4.769	0	30	DJAC	
CCCCCCCCCCCC[C@@H](O)CSCCC(=O)O	111897054	BDJVDTNFHGGXPZ-MRXNPFEDSA-N	318.523	4.866	0	30	DJAC	
CCOc1ccc(NC(=S)Nc2cc(C)ccc2C)cc1	98521	ZZRFQTKVBCTWGZ-UHFFFAOYSA-N	300.427	4.511	0	30	DJAC	
N=C(CN(c1ccccc1)c1ccccc1)Nc1ccccc1	96332126	NMCGPDVYYSRJEV-UHFFFAOYSA-N	301.393	4.914	0	30	DJAC	
CC(C)c1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2C)cc1	4389069	AMUNDWYSBUXTHK-PZJWPPBQSA-N	304.437	4.763	0	30	DJAC	
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Br	6090869	UKJWGHSAMXKIKS-UHFFFAOYSA-N	310.789	4.768	0	30	DJAC	
O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccccc1	6095840	ULENYZCLSHUPHW-UHFFFAOYSA-N	318.159	4.761	0	30	DJAC	
Cc1cc(C)cc(C(OC[C@H]2CCCN2)c2cc(C)cc(C)c2)c1	83295418	VNXBFOZQTCJIGM-OAQYLSRUSA-N	323.480	4.778	0	30	DJAC	
O=C(Sc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1	4365207	NFIIORYTVAYMLM-UHFFFAOYSA-N	317.719	4.686	0	30	DJAC	
CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)(CCO)O[C@@]3(C)CC[C@H]12	257459047	JVLOQPOJKYSOJJ-PPLKHSGQSA-N	308.506	4.939	0	30	DJAC	
Cc1cc(C)cc(NC(=O)Oc2ccccc2N2CCCCC2)c1	153030	RBTZPKMTYLQNNY-UHFFFAOYSA-N	324.424	4.905	0	30	DJAC	
CC(C)c1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2C)cc1	4389067	AMUNDWYSBUXTHK-TZIWHRDSSA-N	304.437	4.763	0	30	DJAC	
Brc1ccc(OCc2ccccc2)c2[nH]ccc12	89204704	HWDMSYHNPIYTJF-UHFFFAOYSA-N	302.171	4.509	0	30	DJAC	
COC(=O)[C@@H]1CCC[C@@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12	263589816	SBNUIZOWGOMXEN-KPFFTGBYSA-N	300.442	4.603	0	30	DJAC	
CCSc1ncc(C=Nc2ccc(Cl)cc2Cl)n1C	254572132	DPVZCDRSNBWNCH-UHFFFAOYSA-N	314.241	4.590	0	30	DJAC	
FC(F)(F)c1cc(Br)c2cccc(Cl)c2n1	38440688	ZEXFUTKZNOQJSQ-UHFFFAOYSA-N	310.500	4.670	0	30	DJAC	
CC(=O)O[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@@]21C)C(C)C	605699328	ASMFDBFOOZCJJD-OKHRCBHESA-N	322.489	4.776	0	30	DJAC	
CC(C)(C)c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1	100399972	KBQKGGJUVOFYMC-CBGDNZLLSA-N	313.485	4.929	0	30	DJAC	
Cc1cc(C)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1	110936	NWVMGWMIQCRKNB-UHFFFAOYSA-N	309.118	4.815	0	30	DJAC	
CC(C)=CCC/C(C)=C/CC[C@H](C)CCOP(=O)(O)O	1532541	DZHSRPJGCZHWOM-HNRFISLBSA-N	304.367	4.595	0	30	DJAC	in-man
Cc1cc2nccc(C=Cc3ccc(Cl)cc3Cl)n2n1	2265279379	LWJBQVPGEGOVBG-UHFFFAOYSA-N	304.180	4.515	0	30	DJAC	
Oc1ccccc1CCC(c1ccccc1O)c1ccccc1O	6095289	CQOZJDNCADWEKH-UHFFFAOYSA-N	320.388	4.568	0	30	DJAC	
COC(=O)c1sc(C(C)(C)C)cc1CSc1ccccn1	105982	MZSPMOPUMUZHQZ-UHFFFAOYSA-N	321.467	4.520	0	30	DJAC	
CCCC[C@@H](CC)COC(=O)c1nc(Cl)ccc1Cl	5821805	BOOFNDJFNWCPQD-SNVBAGLBSA-N	304.217	4.762	0	30	DJAC	
CCC(CC)COC(=O)CCCCC(=O)OCC(CC)CC	5460272	BSJVZANRYHAYEA-UHFFFAOYSA-N	314.466	4.506	0	30	DJAC	
C[C@@H](Cc1ccc(Sc2ccccc2)cc1)Cn1ccnc1	100356239	REKLVIOPVFDASM-INIZCTEOSA-N	308.450	4.913	0	30	DJAC	
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(F)cccc1F	4390367	BLMUFIFQVQXQOY-UHFFFAOYSA-N	305.368	4.510	0	30	DJAC	
CCCCC[C@H](C(=O)OCCCN(CC)CC)c1ccccc1	5513286	LLFBJCUVGCPARA-IBGZPJMESA-N	319.489	4.626	0	30	DJAC	
CCC[C@@]1(c2cccc(O)c2)CCN(CCCc2ccccc2)C1	33864631	SIBNTWHLPHYCCQ-JOCHJYFZSA-N	323.480	4.769	0	30	DJAC	
Cc1cc(C(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)o1	111258	XBNNQZWYLMKWAH-UHFFFAOYSA-N	303.667	4.513	0	30	DJAC	
CC(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(Cl)cc2)c1	113101	RGDNLALQDAVJJY-UHFFFAOYSA-N	323.179	4.840	0	30	DJAC	
Fc1ccccc1-c1ncc(-c2ccc(Br)cc2)o1	166730	BCWISPJAZJSHOJ-UHFFFAOYSA-N	318.145	4.910	0	30	DJAC	
CC(C)(C)c1csc(Cc2ccc(-c3csnn3)cc2)n1	107091	MAQRKHPKPMGUPT-UHFFFAOYSA-N	315.467	4.550	0	30	DJAC	
O=C(CC12CC3CC(CC(C3)C1)C2)NCc1cccc(Cl)c1	4390371	JSHISYJBUOHWPQ-UHFFFAOYSA-N	317.860	4.563	0	30	DJAC	
Cc1nc(C)c(-c2ccnc(-c3ccc(Cl)cc3)n2)s1	141292	NSQGBYFDPYANCV-UHFFFAOYSA-N	301.802	4.537	0	30	DJAC	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C=O)ccnc21	198020109	PCWHFNRSPBXALH-UHFFFAOYSA-N	302.494	4.872	0	30	DJAC	
O=C(CCCc1ccc(Br)cc1)c1ccccc1	41516887	JVHPRBJJKZQBPR-UHFFFAOYSA-N	303.199	4.655	0	30	DJAC	in-vitro
CC(C)(C)c1csc(-c2ccc(-c3csnn3)cc2)n1	106782	RXNKTMDTARVWDJ-UHFFFAOYSA-N	301.440	4.626	0	30	DJAC	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(C=O)cnc21	198020571	HJFLZPGJRWEDMI-UHFFFAOYSA-N	302.494	4.872	0	30	DJAC	
O=C(c1ccc(-c2cccs2)s1)c1ccc(F)cc1F	108215	LBYRUTLHZQZRFG-UHFFFAOYSA-N	306.358	4.986	0	30	DJAC	
CC(C)(C)C1CCC(C2=C(O)C(=O)c3ccccc3C2=O)CC1	5114256	NWCVRXADYNRXCT-UHFFFAOYSA-N	312.409	4.730	0	30	DJAC	in-vivo
c1ccc(-c2nc3cc4nc[nH]c4cc3nc2-c2ccccc2)cc1	90751561	POLMQFZISDRRQV-UHFFFAOYSA-N	322.371	4.840	0	30	DJAC	
C/C(O)=C/C1SC(/C=C(/C)O)SC(/C=C(/C)O)S1	238790351	WMXFCRSJGCGONI-PXLQOLDUSA-N	306.474	4.563	0	30	DJAC	
CCc1cccc(CC)c1NC(=S)Nc1ccccc1OC	93877	XWXUSYZMNNJLRP-UHFFFAOYSA-N	314.454	4.629	0	30	DJAC	
Cc1ccc(NC(=O)Nc2c(C)noc2-c2cccs2)cc1	120955	BRJYWQCYJQHRCJ-UHFFFAOYSA-N	313.382	4.664	0	30	DJAC	
O=C1CCC(C=Cc2ccccc2)=NN1Cc1ccccc1Cl	2265276255	CNUKJAQIUYMNAS-UHFFFAOYSA-N	324.811	4.532	0	30	DJAC	
CC(C)NC(=O)N(Cc1ccc(Cl)cc1)Cc1cccs1	77050	CQTOAAQIGQSXNZ-UHFFFAOYSA-N	322.861	4.522	0	30	DJAC	
Cc1cc(C)cc(C(OC[C@@H]2CCCN2)c2cc(C)cc(C)c2)c1	83295414	VNXBFOZQTCJIGM-NRFANRHFSA-N	323.480	4.778	0	30	DJAC	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	13467406	XMRPGKVKISIQBV-MMRYFLFJSA-N	316.485	4.803	0	30	DJAC	
O=C(Nc1cccc(Cl)c1)O[C@H]1CCCCc2cccnc21	172550	ZOWODTCBBJTMLD-HNNXBMFYSA-N	316.788	4.751	0	30	DJAC	
Clc1cc(Cl)c2nc(C(Cl)(Cl)Cl)[nH]c2c1	346849	NXCKYOGSYXCXGW-UHFFFAOYSA-N	304.391	4.696	0	30	DJAC	
CCC[C@H]1c2ccsc2CCN1C(=O)c1ccc(Cl)cc1	106825	IJVPHAJQDYIVTO-HNNXBMFYSA-N	319.857	4.941	0	30	DJAC	
CC(C)c1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2C)cc1	4389068	AMUNDWYSBUXTHK-CTNGQTDRSA-N	304.437	4.763	0	30	DJAC	
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	13547900	DYVGYXXLXQESJE-WTVMURBBSA-N	318.501	4.595	0	30	DJAC	in-vitro
Clc1cc(Sc2cccc(Br)c2)ccn1	82605821	PGQCRJNGKZOFFB-UHFFFAOYSA-N	300.608	4.649	0	30	DJAC	
CCOC(C[C@H](c1ccc(Cl)cc1)c1ccccn1)OCC	263583791	ALYLOUQYCVDQFS-MRXNPFEDSA-N	319.832	4.656	0	30	DJAC	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253498283	XMRPGKVKISIQBV-JNSQBTARSA-N	316.485	4.803	0	30	DJAC	
O=[S@](c1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1	8648385	IGIUXQZLJCKGPY-FQEVSTJZSA-N	319.838	4.630	0	30	DJAC	
CCCCCC(=O)C=C1c2ccccc2C(=O)N1c1ccccc1	5458691	WVVILSCGJAKXTJ-UHFFFAOYSA-N	319.404	4.837	0	30	DJAC	
Fc1ccc(-c2cc3ccc(C(F)(F)F)cn3n2)c(Cl)c1	34041442	RLYKPEJKIFEIDE-UHFFFAOYSA-N	314.669	4.813	0	30	DJAC	
Brc1cncc(OCc2ccc3ccccc3c2)c1	71257231	BXWWJDQQKOKTKX-UHFFFAOYSA-N	314.182	4.576	0	30	DJAC	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253498284	XMRPGKVKISIQBV-TTWUZYBWSA-N	316.485	4.803	0	30	DJAC	
O=C(NCc1ccccc1)c1sc2sccc2c1Cl	109057	IYCHXUDINUWKJT-UHFFFAOYSA-N	307.827	4.546	0	30	DJAC	
CC(C)=CCC/C(C)=C/CC[C@@H](C)CCOP(=O)(O)O	1532543	DZHSRPJGCZHWOM-AAWPKVBNSA-N	304.367	4.595	0	30	DJAC	in-man
COc1ccc(NC(=O)c2ccc(-c3ccccc3F)cc2)cc1	111217	VXQHXDLCNZMXIJ-UHFFFAOYSA-N	321.351	4.754	0	30	DJAC	
CC(C)c1ccccc1S(=O)(=O)c1ccccc1C(C)C	38881480	UMVYDYXTJDWYMF-UHFFFAOYSA-N	302.439	4.766	0	30	DJAC	
CC(C)(C)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl	150648	ZLTQIGLJNJEKDI-UHFFFAOYSA-N	311.665	4.732	0	30	DJAC	
O=C1c2ccccc2-c2cccc3ccc(Br)c1c23	6117004	NMSAMOWUJMCCEA-UHFFFAOYSA-N	309.162	4.814	0	30	DJAC	
Fc1cc2c(Cl)cc(Cl)nc2c(F)c1Br	691802072	HFAQQNCJPXTNJS-UHFFFAOYSA-N	312.928	4.582	0	30	DJAC	
Cc1onc(-c2ccccc2Cl)c1C(=O)c1ccc(F)cc1	140692	GCACZNIHMDJDCY-UHFFFAOYSA-N	315.731	4.674	0	30	DJAC	
C[C@@H](CN(C)C)O[C@](C)(c1ccccc1)c1ccc(Cl)cc1	33827955	WILANEPAIMJUCP-HNAYVOBHSA-N	317.860	4.570	0	30	DJAC	in-man
CCN(C(=O)c1cccc(OC)c1)c1cccc2ccccc12	155629	XMXUGVZOAPAVOS-UHFFFAOYSA-N	305.377	4.515	0	30	DJAC	
CC(C)(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1	116988713	MCEDVGUTFDUTIB-SDNWHVSQSA-N	310.393	4.621	0	30	DJAC	
Cc1csc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1	82648	KTKADWRBFDHZEC-UHFFFAOYSA-N	310.300	4.792	0	30	DJAC	
Fc1ccc(CSc2nnc(C=Cc3ccccc3)o2)cc1	2265278930	ASQYOAWIYKYKQI-UHFFFAOYSA-N	312.369	4.671	0	30	DJAC	
Cc1cccc(C)c1NC(=S)N1CCCc2cccc(C)c21	67391	GGPMREFNSQSRPN-UHFFFAOYSA-N	310.466	4.761	0	30	DJAC	
O=C(c1cccs1)N(Cc1ccccc1)Cc1cccs1	108586	JHSCHROBDACEIF-UHFFFAOYSA-N	313.447	4.652	0	30	DJAC	
CCN(C(=S)Nc1c(C)cccc1Cl)c1ccccc1	128636	IVHFJXBFYDOSJY-UHFFFAOYSA-N	304.846	4.872	0	30	DJAC	
N#Cc1c(N=Cc2ccc(Cl)cc2)sc2c1CCCC2	254385473	DQFRPCIKEBFXCY-UHFFFAOYSA-N	300.814	4.903	0	30	DJAC	
Cc1ccc(C)c(NC(=S)N[C@H]2C[C@H](C)CC(C)(C)C2)c1	98531	ZIPPNSGMFJLGCD-ZFWWWQNUSA-N	304.503	4.805	0	30	DJAC	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	13542968	RJKFOVLPORLFTN-HQZYFCCVSA-N	314.469	4.724	0	30	DJAC	
COc1ccc(C(=O)c2ccc(-c3cccs3)s2)cc1	108212	DSGBOIUOSAASNW-UHFFFAOYSA-N	300.404	4.716	0	30	DJAC	
O=[N+]([O-])c1ccc(Oc2c(F)cc(Cl)cc2Cl)cc1	2019465	MVHWKYHDYCGNQN-UHFFFAOYSA-N	302.088	4.833	0	30	DJAC	
CCCCc1ccc(CCCC)c2cc(S(=O)(=O)O)ccc12	142276336	PXYPXHSLGWEKRI-UHFFFAOYSA-N	320.454	4.772	0	30	DJAC	
COc1ccccc1-c1cn2c(n1)sc1ccc(C)c(C)c12	40964587	ITOPRUREJATGCA-UHFFFAOYSA-N	308.406	4.841	0	30	DJAC	
FC(F)(F)[C@H]1CCC[C@H](N[C@H]2CCC[C@@H](C(F)(F)F)C2)C1	238850831	CWLMKZQZGZWEAK-USZNOCQGSA-N	317.317	4.818	0	30	DJAC	in-vitro
Cc1ccc2c(c1)CCCN2C(=S)Nc1c(C)cccc1C	67382	HVRSWSKJQJBVSG-UHFFFAOYSA-N	310.466	4.761	0	30	DJAC	
Cc1cc(C)cc(NC(=O)Nc2ccccc2N2CCCCC2)c1	155445	PDMHICMFOPITJO-UHFFFAOYSA-N	323.440	4.938	0	30	DJAC	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)c(N)cnc21	198020197	ZINXVTOHYWMDLG-UHFFFAOYSA-N	307.489	4.781	0	30	DJAC	
C[C@H]1CCC[C@@H](C)N1C(=S)Nc1cccc(C(F)(F)F)c1	13826869	YTNJAWMNFLIDLW-PHIMTYICSA-N	316.392	4.665	0	30	DJAC	in-man
C[C@H](Cc1ccc(Sc2ccccc2)cc1)Cn1ccnc1	100356244	REKLVIOPVFDASM-MRXNPFEDSA-N	308.450	4.913	0	30	DJAC	
CCC[C@]1(c2cccc(O)c2)CCN(CCCc2ccccc2)C1	33864630	SIBNTWHLPHYCCQ-QFIPXVFZSA-N	323.480	4.769	0	30	DJAC	
CCCCCCCCCCCCOC(=O)CCCC(=O)O	111905572	UKYJMLNALVDWAY-UHFFFAOYSA-N	300.439	4.705	0	30	DJAC	
O=C(NCc1csc2ccc(Cl)cc12)Nc1ccccc1	147980	FZJXJUVHDUXYJR-UHFFFAOYSA-N	316.813	4.876	0	30	DJAC	
CC(C)(C)OC(=O)N1CCC(=Cc2ccc(Cl)cc2)CC1	95092892	FEXIDQDEGTVERB-UHFFFAOYSA-N	307.821	4.754	0	30	DJAC	
COc1ccc2cc(C(=O)c3ccc(Cl)c(Cl)c3)oc2c1	150593	ACIOENCHIMZQIX-UHFFFAOYSA-N	321.159	4.979	0	30	DJAC	
O[C@](CCCN1CCCCC1)(c1ccccc1)C1CCCCC1	6116517	ILHSFCNKNNNPRN-OAQYLSRUSA-N	315.501	4.721	0	30	DJAC	in-vitro
Fc1cccc(Cl)c1CNCc1c(F)cccc1Cl	139237	STSANHXLWBFBLE-UHFFFAOYSA-N	302.151	4.561	0	30	DJAC	
CSc1ccc(C=CC(=O)Nc2ccc(F)c(Cl)c2)cc1	2265279601	DJJYCIIACPIQRZ-UHFFFAOYSA-N	321.804	4.853	0	30	DJAC	
C[C@H](CN(C)C)O[C@](C)(c1ccccc1)c1ccc(Cl)cc1	443	WILANEPAIMJUCP-DNVCBOLYSA-N	317.860	4.570	0	30	DJAC	in-man
Cc1cc(C(=O)Sc2ccc(Cl)cc2)nn1C(C)(C)C	127707	BAHZZWYSNVHPIK-UHFFFAOYSA-N	308.834	4.532	0	30	DJAC	
C/C=C(\c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)OCC	38642999	OUGQIXURPUYNAB-NGYBGAFCSA-N	312.409	4.841	0	30	DJAC	
CC1(C)CCC(C)(C)c2cc([N+](=O)[O-])c(Br)cc21	38229371	MRLUSEHWLPOMNN-UHFFFAOYSA-N	312.207	4.706	0	30	DJAC	
O=C(c1ccc(CCc2ccccc2)cc1)c1ccccc1F	2389369	ROPYBOPRMYOGAN-UHFFFAOYSA-N	304.364	4.842	0	30	DJAC	
CC(C)(C)c1ccc(C=CC(=O)Nc2ccc(F)c(F)c2)cc1	2265241000	RZZRMIYFOPKADZ-UHFFFAOYSA-N	315.363	4.914	0	30	DJAC	
CC[C@H](C)c1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)cc1	2265279710	YREJBDXEHHJLPB-AWEZNQCLSA-N	323.392	4.581	0	30	DJAC	
COC(=O)CCCCCCCCCCCCCCOC(C)=O	196693664	PPOOFPXTLPPECC-UHFFFAOYSA-N	314.466	4.794	0	30	DJAC	
Brc1cccc(-c2csc(-c3ccc[nH]3)n2)c1	228998597	XKZXNVZHFWSETA-UHFFFAOYSA-N	305.200	4.568	0	30	DJAC	
c1ccc(-c2ccc(-c3nc4n(n3)CCc3ccccc3-4)cc2)cc1	6116748	KFMWWRZUMCGQON-UHFFFAOYSA-N	323.399	4.835	0	30	DJAC	
FC(F)(F)c1ccccc1-c1cncc(Br)c1	72192740	ABDSTMRLBJFTJF-UHFFFAOYSA-N	302.093	4.530	0	30	DJAC	
CCCCCCCCCCCC[C@H](O)CSCCC(=O)O	111897052	BDJVDTNFHGGXPZ-INIZCTEOSA-N	318.523	4.866	0	30	DJAC	
CCOC(=O)C1=Nc2ccccc2/C1=C\c1ccccc1Cl	100217881	CJIIODHTPSOKRF-SDNWHVSQSA-N	311.768	4.530	0	30	DJAC	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	2265351629	ORNBQBCIOKFOEO-WYLBFHJUSA-N	316.485	4.515	0	30	DJAC	
C[C@@H](C(=O)O)c1ccc2c3c(cccc13)[C@@H](c1ccccc1)C2	33866328	WSUNJDMZZOKJJT-BFUOFWGJSA-N	302.373	4.716	0	30	DJAC	
C[C@H](c1ccc(O)cc1)[C@@H](CC(F)(F)F)c1ccc(O)cc1	217899260	KTUJPJJUMKZGCV-BDJLRTHQSA-N	310.315	4.938	0	30	DJAC	
C[C@H]1Sc2ccc(Cl)cc2-c2nc(-n3cccc3)ncc21	152460	AKECNNQPXYGYNW-SNVBAGLBSA-N	313.813	4.754	0	30	DJAC	
O=C(Nc1ccccc1Cl)c1ccc(-c2ccccn2)s1	124748	GIFKUSHSCZVGIO-UHFFFAOYSA-N	314.797	4.716	0	30	DJAC	
CC(C)(C)c1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1	215694553	KBQKGGJUVOFYMC-LLGFUMIMSA-N	313.485	4.929	0	30	DJAC	
O=C(NC=Cc1ccc(Cl)cc1)OCc1ccccc1Cl	2265279250	VJGCNXFWUJHHJG-UHFFFAOYSA-N	322.191	4.891	0	30	DJAC	
S=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1	89115	XMNMKWJRKWXYQW-UHFFFAOYSA-N	317.266	4.542	0	30	DJAC	
Clc1ccc2nc(-c3ccccc3)c(-c3ccccc3)n2n1	21300561	WOPARXSWYJDAQV-UHFFFAOYSA-N	305.768	4.717	0	30	DJAC	
CCC1(CC)OC(=O)C(c2ccccc2)(c2ccccc2)S1	32234154	MQJZUGOKPKEQIZ-UHFFFAOYSA-N	312.434	4.737	0	30	DJAC	
FC(F)(F)[C@@H]1CCC[C@H](N[C@H]2CCC[C@@H](C(F)(F)F)C2)C1	238850832	CWLMKZQZGZWEAK-WYUUTHIRSA-N	317.317	4.818	0	30	DJAC	in-vitro
O=C(CC(=S)S)c1ccc(Sc2ccccc2)cc1	33985929	GAVCSUDWLMBAJW-UHFFFAOYSA-N	304.461	4.668	0	30	DJAC	
CN1CC[C@](C)(CN2c3ccccc3Sc3ccccc32)C1	224	VRKHTAYPELFGPP-IBGZPJMESA-N	310.466	4.631	0	30	DJAC	in-man
CC(C)c1ccc(C[C@@H](C)[C@@H](O)OCCc2ccccc2)cc1	33609208	UFSYSTJMMODDEE-UTKZUKDTSA-N	312.453	4.566	0	30	DJAC	
CCCCc1ccc(S(=O)(=O)O)c2c(CCCC)cccc12	205060620	VIHSVCGHKAEXAS-UHFFFAOYSA-N	320.454	4.772	0	30	DJAC	
O=C(CC(c1ccccc1)c1ccccc1)Oc1ccccc1	33607830	POCUQRZLGDCGBV-UHFFFAOYSA-N	302.373	4.814	0	30	DJAC	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	26265591	ORNBQBCIOKFOEO-HFYYJUFZSA-N	316.485	4.515	0	30	DJAC	
NC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1	117765488	MCTOBGVMLOBYTJ-UHFFFAOYSA-N	319.248	4.772	0	30	DJAC	
O=C(Nc1ccc(Cl)cc1Cl)c1ccc2ncsc2c1	169226	CTIBXQWRSHKCSZ-UHFFFAOYSA-N	323.204	4.855	0	30	DJAC	
Cc1cccc(CSc2nnc(C=Cc3ccccc3)o2)c1	2265279095	ZTPQUENCLJDUEH-UHFFFAOYSA-N	308.406	4.841	0	30	DJAC	
Cc1ccc(C)c(NC(=S)N[C@@H]2C[C@@H](C)CC(C)(C)C2)c1	98527	ZIPPNSGMFJLGCD-UKRRQHHQSA-N	304.503	4.805	0	30	DJAC	
c1ccc2c(-c3nnc(-c4ccc5nccnc5c4)o3)cccc2c1	156657	UZOBUFPTKLZGHJ-UHFFFAOYSA-N	324.343	4.500	0	30	DJAC	
CC(C)(C)OC(=O)Nc1cc(Br)cc2ccccc12	575440744	YKEZLAPJHVPUBE-UHFFFAOYSA-N	322.202	4.949	0	30	DJAC	
O=C(O)c1cccc2c1Nc1cc(C(F)(F)F)ccc1S2	1478	WXIGSVFQTLVMQM-UHFFFAOYSA-N	311.284	4.612	0	30	DJAC	in-man
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)c1ccccc1	140646	TTXHOBQWEBHJFP-UHFFFAOYSA-N	315.731	4.674	0	30	DJAC	
Cc1ccsc1/C=C/NC(=O)Nc1ccc(C(C)C)cc1	82931	BWWQKOZOJQUVCR-CSKARUKUSA-N	300.427	4.972	0	30	DJAC	
COc1cccc(-c2cnc(Nc3ccc(F)cc3)s2)c1	136003	ATHTWVZNAHADCL-UHFFFAOYSA-N	300.358	4.701	0	30	DJAC	
COc1ccc(C(C)=O)cc1COc1cc(C)c(Cl)c(C)c1	137772	PLBWJRYDDBHHNU-UHFFFAOYSA-N	318.800	4.747	0	30	DJAC	
C/C1=C/[C@H](O)C[C@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C\CC1	33842238	RIVKDDXPCFBMOV-KPKOZXNESA-N	306.490	4.783	0	30	DJAC	
Cc1cccc(-c2noc(-c3ccc(OC(F)(F)F)cc3)n2)c1	114160	MZMBZEFISLGZEV-UHFFFAOYSA-N	320.270	4.611	0	30	DJAC	
O=C(Cc1c(Cl)sc2ccccc12)OCc1ccccc1	172239	SXAUTTJXMLFMIE-UHFFFAOYSA-N	316.809	4.841	0	30	DJAC	
Cc1cccc2c1N(C(=S)Nc1cccc(Cl)c1)CCC2	67423	WTKGVBAJELVHIH-UHFFFAOYSA-N	316.857	4.798	0	30	DJAC	
COc1ccc(C[C@@H]2C(C)=C(C)C=CN2Cc2ccccc2)cc1	31331765	KSKPCURZYVZTBP-JOCHJYFZSA-N	319.448	4.972	0	30	DJAC	
Cc1ccc(CSC2=NCCCN2C2CCCCC2)cc1	144911	FEKKHBNEKQVNMN-UHFFFAOYSA-N	302.487	4.623	0	30	DJAC	
Fc1ccc(COc2ccc(C3SCCS3)cc2)cc1	132679	VZJLJTLXQGFTIP-UHFFFAOYSA-N	306.427	4.883	0	30	DJAC	
CCCCCCc1c(O)c2cccc3c4c(n(c1=O)c23)CCCC4	3956983	QLCVGBDWQAABET-UHFFFAOYSA-N	323.436	4.598	0	30	DJAC	
COc1ccc(N(c2ccccc2)c2ccc(C=O)cc2)cc1	38228959	WEXOHOWDDVATNW-UHFFFAOYSA-N	303.361	4.978	0	30	DJAC	
Fc1ccc2sc(-c3cccc(Br)c3)nc2c1	223727605	FBTAUNYZKGKZSS-UHFFFAOYSA-N	308.175	4.865	0	30	DJAC	
C=C(OP(=O)(OCC)OCC)SCc1ccccc1	1841144	APAPIGZYKSCALO-UHFFFAOYSA-N	302.332	4.589	0	30	DJAC	
C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2539736	RWBRUCCWZPSBFC-GWXLLEQUSA-N	316.485	4.515	0	30	DJAC	biogenic
Cc1nc(-c2ccnc(-c3cc(Cl)cc(Cl)c3)n2)cs1	122727	VOTXPBHZSJFJJJ-UHFFFAOYSA-N	322.220	4.882	0	30	DJAC	
Cc1cccc(NC(=S)N([Si](C)(C)C)[Si](C)(C)C)c1	195778896	MFACTUDTMJCBLK-UHFFFAOYSA-N	310.615	4.664	0	30	DJAC	
CCCCOC(=O)C[C@@](C)(O)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C	38647579	ICPXGSJJLTZHKN-IQESEXIZSA-N	322.489	4.800	0	30	DJAC	
Brc1ccc(-c2ccccc2Br)cc1	84223198	FPYGQQPAMXFHJF-UHFFFAOYSA-N	312.004	4.879	0	30	DJAC	
O=C(Nc1ccc(C(F)(F)F)cc1Cl)Oc1ccccc1	111382	SDFGYYRGPITSQB-UHFFFAOYSA-N	315.678	4.970	0	30	DJAC	
CNc1nc2ccccc2nc1SCc1ccc(Cl)cc1	33867718	JECFBQKNSNUXNH-UHFFFAOYSA-N	315.829	4.617	0	30	DJAC	
O=C(c1c(Cl)cccc1Cl)n1ccnc1-c1ccccc1	33609620	JGUXXFPMOABQHJ-UHFFFAOYSA-N	317.175	4.545	0	30	DJAC	
CCCC[C@H](CC)CO[C@@H](OC[C@H](CC)CCCC)C(C)C	238808786	BCZAQIZGCCZLOA-ACDBMABISA-N	314.554	6.435	0	30	DJAC	
O=c1nc(-c2sc3ccccc3c2Cl)oc2ccccc12	1025128	AZWVAGOTFPSJAQ-UHFFFAOYSA-N	313.765	4.723	0	30	DJAC	
ON=C(c1ccc(F)cc1)[C@@H]1C[C@@H]1c1c(F)cccc1Cl	254485641	JCXMNOYJSMDBBD-NWDGAFQWSA-N	307.727	4.600	0	30	DJAC	
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc2ccccc12	148164	NBSWYJXGGCZKLX-UHFFFAOYSA-N	322.412	4.515	0	30	DJAC	
O=C(Cc1cccc(CC(=O)c2ccccc2)c1)c1ccccc1	1038952	CLPMXBIEKMPEHK-UHFFFAOYSA-N	314.384	4.537	0	30	DJAC	
Cc1ccc(C2=N[C@H]2c2ncc(C(F)(F)F)cc2Cl)cc1	1082838534	AVBGRPFHZVHIMW-CQSZACIVSA-N	310.706	4.606	0	30	DJAC	
Clc1ccc(OCc2noc(-c3ccccc3)n2)c(Cl)c1	107979	WNSSFXONYAHSDF-UHFFFAOYSA-N	321.163	4.622	0	30	DJAC	
ON=C(c1ccc(F)cc1)[C@H]1C[C@@H]1c1c(F)cccc1Cl	254485642	JCXMNOYJSMDBBD-RYUDHWBXSA-N	307.727	4.600	0	30	DJAC	
CC(C)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1	86507	KIDACWGZHSFZOW-UHFFFAOYSA-N	321.449	4.954	0	30	DJAC	
CN1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccc(F)cc1	103640	JZSWCYFJQHYSAS-HXUWFJFHSA-N	304.368	4.760	0	30	DJAC	
Fc1ccc(-c2nc(-c3ccncc3)[nH]c2-c2ccccc2)cc1	22000915	NWUILSMFJZPPTC-UHFFFAOYSA-N	315.351	4.945	0	30	DJAC	
CN(C)c1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1	33637447	SYJFCLOLWNACOW-UHFFFAOYSA-N	324.211	4.703	0	30	DJAC	
CC(=NOc1ncc(C(F)(F)F)cc1Cl)c1ccccc1	254400515	OQQSJWJZQZKKSY-UHFFFAOYSA-N	314.694	4.557	0	30	DJAC	
ON=C(c1ccc(F)cc1)[C@H]1C[C@H]1c1c(F)cccc1Cl	254485640	JCXMNOYJSMDBBD-NEPJUHHUSA-N	307.727	4.600	0	30	DJAC	
CC1=CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=CC3=O)[C@H](C)CC[C@@]12C	85744982	VPRHEJGLNUDEEH-DVMWJLJYSA-N	312.453	4.810	0	30	DJAC	
Cc1c(Br)sc(C(F)F)c1Br	2265385615	RLCMRJXNRDHYEL-UHFFFAOYSA-N	305.969	4.519	0	30	DJAC	
CC(C)C[Sn](F)(CC(C)C)CC(C)C	195765454	OUURAJKTQFMUFK-UHFFFAOYSA-M	309.057	4.869	0	30	DJAC	
CC(C)c1ccc(NC(=O)c2ccc(-c3csnn3)cc2)cc1	107104	RULVKPDNTQOYIA-UHFFFAOYSA-N	323.421	4.581	0	30	DJAC	
CC/C=C/C/C=C/C/C=C/C/C=C/C=C/[C@H](O)CCCC(=O)O	33838786	FTAGQROYQYQRHF-NTSWIDBPSA-N	318.457	4.964	0	30	DJAC	
CC1(CN)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1	888084798	WEVZHIMJNBFAGD-UHFFFAOYSA-N	322.496	4.596	0	30	DJAC	
CN[C@H]1CC[C@H](c2ccc(Br)cc2)c2ccccc21	39643386	RHZPRTGVQUYQFA-PBHICJAKSA-N	316.242	4.635	0	30	DJAC	in-vitro
Fc1ccc(Nc2nnc(-c3ccccc3Cl)s2)cc1	3153675	BDOIVUKRGABPAH-UHFFFAOYSA-N	305.765	4.741	0	30	DJAC	
C/C1=C/[C@H](O)C[C@@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C\CC1	33842237	RIVKDDXPCFBMOV-PCFHHCMKSA-N	306.490	4.783	0	30	DJAC	
CC(C)c1ccc(N2C(=O)S[C@@H](c3ccccc3)C2=O)cc1	1045857	GNTKEDKEKOCUDK-INIZCTEOSA-N	311.406	4.751	0	30	DJAC	
C[C@@H]1Sc2ccc(Cl)cc2-c2nc(-n3cccc3)ncc21	152456	AKECNNQPXYGYNW-JTQLQIEISA-N	313.813	4.754	0	30	DJAC	
CC[C@H](C)c1ccccc1NC(=O)c1cc2cc(OC)ccc2[nH]1	114601	UILSTIUDACDQNU-ZDUSSCGKSA-N	322.408	4.942	0	30	DJAC	
Cc1csc(-c2ccc(Oc3ccc(Cl)cc3)nc2)n1	124576	SKWBAKSNCLXOLO-UHFFFAOYSA-N	302.786	4.959	0	30	DJAC	
O=C(O)c1cc(F)ccc1Sc1ccc(Cl)c(Cl)c1	6557302	FARCVLAVXHVIDA-UHFFFAOYSA-N	317.168	4.982	0	30	DJAC	
ON=C(c1ccc(F)cc1)[C@@H]1C[C@H]1c1c(F)cccc1Cl	254485643	JCXMNOYJSMDBBD-VXGBXAGGSA-N	307.727	4.600	0	30	DJAC	
Cc1ccccc1NC(=O)Nc1ccccc1N1CCCCC1	155440	KABFROZXSWTVJW-UHFFFAOYSA-N	309.413	4.629	0	30	DJAC	
CCCCCCC#C[C@H]1CCC[C@H]1OCCCCCC(=O)O	95785197	LMIVPBDTHGWOLX-ZWKOTPCHSA-N	308.462	4.791	0	30	DJAC	
OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	2386695	XDBJSNYOPDHMDW-UHFFFAOYSA-N	320.232	4.884	0	30	DJAC	
CC[C@@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC(OC)=CC4	96332159	DKGAZBPXLWEBPI-SWBPCFCJSA-N	302.458	4.594	0	30	DJAC	
CC(C)(C)C(=O)OCc1nc(-c2ccc(Cl)cc2)cs1	76757	CZGQAAPRJNKZGS-UHFFFAOYSA-N	309.818	4.553	0	30	DJAC	
Cc1c(Cl)ccc(O[C@H](C)C(=O)Nc2ccccc2)c1Cl	6069021	BDQWWOHKFDSADC-LLVKDONJSA-N	324.207	4.708	0	30	DJAC	biogenic,in-vitro
Cc1ccc(C=CC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1	2265279628	JZIFGGOACFQCIL-UHFFFAOYSA-N	319.326	4.974	0	30	DJAC	
CCCCCCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	33611504	QHJAMKPDUDVZKT-LLVKDONJSA-N	319.228	4.884	0	30	DJAC	
CCCCOC(=O)C[C@](C)(O)/C(C)=C/[C@H]1C(C)=CCCC1(C)C	135984465	ICPXGSJJLTZHKN-AWZJPIPXSA-N	322.489	4.800	0	30	DJAC	
CCCCCC=CCC=CCCCCCCCC(=O)NCCO	2265317272	KQXDGUVSAAQARU-UHFFFAOYSA-N	323.521	4.908	0	30	DJAC	
COc1ccc2oc(C(=O)c3ccc(Cl)c(Cl)c3)cc2c1	1036306	UNUZDMFTRRKVLC-UHFFFAOYSA-N	321.159	4.979	0	30	DJAC	
Cc1cc(Br)ccc1OCc1cccc(Cl)c1	110307286	IRKHEIJIVFBFGP-UHFFFAOYSA-N	311.606	4.990	0	30	DJAC	
CSc1nc(-c2ccc(Cl)cc2)nc(SC)c1Cl	139855	QZEHOIREYUTUHL-UHFFFAOYSA-N	317.266	4.894	0	30	DJAC	
C[Si](C)(C)c1ccccc1-c1ccccc1Br	196780222	YIHWOXLLHOCAKZ-UHFFFAOYSA-N	305.291	4.661	0	30	DJAC	
C[C@@H](NCc1cc(Cl)nc(Cl)c1)c1ccc(Cl)cc1	221114578	GQJLDQCISUGCOU-SECBINFHSA-N	315.631	4.893	0	30	DJAC	
Cc1ccc(C(F)(F)F)c(C)c1Nc1ccccc1C(=O)O	39123585	QOUIAVQXEGRGNK-UHFFFAOYSA-N	309.287	4.764	0	30	DJAC	
O=c1oc([C@H](c2ccccc2)C2CCCC2)nc2cccc(F)c12	166424	FXSIAGSKZIFQOI-QGZVFWFLSA-N	323.367	4.649	0	30	DJAC	
CC(C)(C)c1csc(NC(=O)Nc2ccc(Cl)cc2)n1	140530	BENVIHGIZDOUPU-UHFFFAOYSA-N	309.822	4.738	0	30	DJAC	
COc1ccc(C[C@@H]2C(C)=C(C)CCN2Cc2ccccc2)cc1	5766537	FGVXHUJLIAKCEK-JOCHJYFZSA-N	321.464	4.849	0	30	DJAC	
Cc1nc(Nc2ccccc2)sc1C(=O)c1ccc(F)cc1	155243	KRDTXVDRSMOVKQ-UHFFFAOYSA-N	312.369	4.565	0	30	DJAC	
COc1ccc([C@H](CC(=O)c2ccccc2)[Si](C)(C)C)cc1	195810936	RRNFFKMTSMPIRJ-IBGZPJMESA-N	312.485	4.929	0	30	DJAC	
Oc1ccc(CCC(c2ccc(O)cc2)c2ccc(O)cc2)cc1	2507911	GRAGBWDYQWZYKP-UHFFFAOYSA-N	320.388	4.568	0	30	DJAC	
COc1ccc2oc(C(=O)c3ccc(Cl)c(C)c3)cc2c1	150617	PSBUQBQBRDHSIW-UHFFFAOYSA-N	300.741	4.634	0	30	DJAC	
CCC(C)(c1ccc(N)c(Cl)c1)c1ccc(N)c(Cl)c1	32270683	SFXBTVLZBMFRBF-UHFFFAOYSA-N	309.240	4.874	0	30	DJAC	
CC(C)c1ccc(N2C(=O)S[C@H](c3ccccc3)C2=O)cc1	1045856	GNTKEDKEKOCUDK-MRXNPFEDSA-N	311.406	4.751	0	30	DJAC	
CC(C)(C)n1cnnc1SCc1c(Cl)cccc1Cl	140052	SZMBXUMHEUIFNP-UHFFFAOYSA-N	316.257	4.632	0	30	DJAC	
Cc1onc(-c2ccccc2Cl)c1[C@H](O)c1ccc(F)cc1	140726	YMXOPZVQTQUWKF-QGZVFWFLSA-N	317.747	4.524	0	30	DJAC	
COc1ccc([C@@H](CC(=O)c2ccccc2)[Si](C)(C)C)cc1	195810935	RRNFFKMTSMPIRJ-LJQANCHMSA-N	312.485	4.929	0	30	DJAC	
Cc1ccc(CSc2nnc(C=Cc3ccccc3)o2)cc1	2265278947	IQNVNDSGHAWVBW-UHFFFAOYSA-N	308.406	4.841	0	30	DJAC	
C[C@H](CN(C)C)O[C@@](C)(c1ccccc1)c1ccc(Cl)cc1	33827953	WILANEPAIMJUCP-BEFAXECRSA-N	317.860	4.570	0	30	DJAC	in-man
Cc1cc2cc(N)cnc2n1[Si](C(C)C)(C(C)C)C(C)C	198020463	OYUMHVHGTBYQQR-UHFFFAOYSA-N	303.526	4.951	0	30	DJAC	
CC(C)[C@@H](OC(=O)c1ccccc1)c1nccc2ccccc12	173521	DPPHXDGJFPXPHI-LJQANCHMSA-N	305.377	4.789	0	30	DJAC	
O=C(Nc1ccccc1)Nc1ccc(C2SCCS2)cc1	166016	FFKBTISJJKUBSZ-UHFFFAOYSA-N	316.451	4.809	0	30	DJAC	
O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1	124742	IFNXTTSMUGZXCH-UHFFFAOYSA-N	314.797	4.716	0	30	DJAC	
Cc1c(Cl)cccc1NC(=O)Nc1cc(C(C)(C)C)on1	154252	CVHBUYWBMFAXTB-UHFFFAOYSA-N	307.781	4.578	0	30	DJAC	
Cc1ccc2c(c1)N(N(c1ccccc1)c1ccccc1)C(=O)C2	378278	OJHXUENBOKTTLR-UHFFFAOYSA-N	314.388	4.637	0	30	DJAC	
CC(=C/C(=O)O)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C	44699503	KEEHJLBAOLGBJZ-VUGZLNCVSA-N	316.441	4.814	0	30	DJAC	in-vitro
O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Sc2ccccc2N1	109822	CCDWRGBDYHWSBR-AWEZNQCLSA-N	323.339	4.881	0	30	DJAC	
CC[C@@H](C)c1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)cc1	2265279711	YREJBDXEHHJLPB-CQSZACIVSA-N	323.392	4.581	0	30	DJAC	
Oc1cc(Cl)c(Cl)cc1-c1ccnn1-c1ccccc1	95935656	TYLKFSIACCDSJW-UHFFFAOYSA-N	305.164	4.552	0	30	DJAC	
C[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	106546	YUJIKNGGLNIOMR-ZETCQYMHSA-N	315.027	4.675	0	30	DJAC	
CCn1c2c(c3cc(OCc4ccccc4)ccc31)CCCC2=O	88581	QSLLANJFRRZMDH-UHFFFAOYSA-N	319.404	4.759	0	30	DJAC	
CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=Cc1ccsc1	6159212	IQSCIPWVDDNGNV-UHFFFAOYSA-N	310.422	4.580	0	30	DJAC	
CCN(CC)CCCc1ccc(CCC2(O)CCCCC2)cc1	3634332	FHYYEUWIBYHMPY-UHFFFAOYSA-N	317.517	4.589	0	30	DJAC	
CC(C)COc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2)c1	2032677	TVPAJWGXBGUWSU-UHFFFAOYSA-N	318.800	4.669	0	30	DJAC	
COc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	4369933	LHXMMRGMJDCCPZ-SQAAOVBZSA-N	314.469	4.611	0	30	DJAC	
C[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)C(=O)O1	427	QSAFSJAOPPHPTK-DQYPLSBCSA-N	300.785	4.543	0	30	DJAC	in-man
CC(=NOCc1ccc(F)cc1Cl)c1ccc(CC#N)s1	254822126	DSGUUCKFTJMEJZ-UHFFFAOYSA-N	322.792	4.547	0	30	DJAC	
COc1ccc(OCc2nc(-c3cccc(F)c3)cs2)cc1	113855	YSNNPMZPRPTJSD-UHFFFAOYSA-N	315.369	4.537	0	30	DJAC	
CCOP(=O)(CCNc1cccc2ccccc12)OCC	38643242	TWRSIHFMRALFNP-UHFFFAOYSA-N	307.330	4.518	0	30	DJAC	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C	967676	POWBIOMTXFDIOP-UAMJIQGISA-N	317.517	4.562	0	30	DJAC	biogenic
O=C(NCc1csc2ccc(Cl)cc12)c1ccc(F)cc1	102949	JZQFHGUDGHPPOE-UHFFFAOYSA-N	319.788	4.624	0	30	DJAC	
C[C@H](C(=O)O)c1ccc2c3c(cccc13)[C@@H](c1ccccc1)C2	33866327	WSUNJDMZZOKJJT-ORAYPTAESA-N	302.373	4.716	0	30	DJAC	
CCCC[C@H](CC)COC[C@@H](CO)OC[C@@H](CC)CCCC	5822146	BRPQFUCEJUMNGY-GBESFXJTSA-N	316.526	4.813	0	30	DJAC	
O=C(Sc1ccccc1)c1cccnc1Oc1ccccc1	150712	LNAYEFBDTGNIOM-UHFFFAOYSA-N	307.374	4.806	0	30	DJAC	
CCCC[C@H](CC)COC[C@H](CO)OC[C@@H](CC)CCCC	5822149	BRPQFUCEJUMNGY-FHWLQOOXSA-N	316.526	4.813	0	30	DJAC	
Clc1cccc(Cl)c1CSc1ncc2ccccn12	167711	OYVOAIRLRRMZFC-UHFFFAOYSA-N	309.221	4.933	0	30	DJAC	
CC(C)[Si](C(C)C)(C(C)C)n1cc(C=O)c2cccnc21	198020292	URYJPAQRTBXJNC-UHFFFAOYSA-N	302.494	4.872	0	30	DJAC	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)c(O)cnc21	196984651	XSUGYHMHOALEIS-UHFFFAOYSA-N	308.473	4.905	0	30	DJAC	
CCOC(=O)c1sc(-c2cc(Cl)ccc2Cl)nc1C	642882351	UVUVDXVZSRYNBM-UHFFFAOYSA-N	316.209	4.602	0	30	DJAC	
Cc1ccc(-c2csc3ncnc(NCc4ccco4)c23)cc1	66604	LGPOTAKTUOUAGL-UHFFFAOYSA-N	321.405	4.872	0	30	DJAC	
c1ccc(CNCCc2ccc(OCc3ccccc3)cc2)cc1	1564849	XBGMECOKYONDPM-UHFFFAOYSA-N	317.432	4.598	0	30	DJAC	
Clc1ccc(N=Cc2cccn2-c2nccs2)cc1Cl	254493857	RYQNYXCCNLRDCR-UHFFFAOYSA-N	322.220	4.991	0	30	DJAC	
Cc1ccc(-c2csc(=N)n2-c2ccc(Cl)cc2)cc1	144121	KDPLWJOCZRJRHL-UHFFFAOYSA-N	300.814	4.647	0	30	DJAC	
O[C@@H](c1cccc2ccccc12)[C@H](O)c1cccc2ccccc12	4978288	MNRCSHSTIWDUPJ-SZPZYZBQSA-N	314.384	4.760	0	30	DJAC	
O=C(Cc1csc2ccc(Cl)cc12)OCc1ccccc1	172235	DSGFXBLCQKOBOM-UHFFFAOYSA-N	316.809	4.841	0	30	DJAC	
CCCCCCCCC[C@H](C(C)=O)C(=O)Nc1ccccc1	100770298	VEYFKWQWJJDRSS-GOSISDBHSA-N	303.446	4.971	0	30	DJAC	
C[C@@H](CN(C)C)O[C@@](C)(c1ccccc1)c1ccc(Cl)cc1	33827951	WILANEPAIMJUCP-KXBFYZLASA-N	317.860	4.570	0	30	DJAC	in-man
CC1=CC[C@@H]2C(=O)N(c3ccc(C4CCCCC4)cc3)C(=O)[C@H]2C1	100299029	SSJUDASJYCOCGB-OALUTQOASA-N	323.436	4.580	0	30	DJAC	
O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2ncsc2c1	105433	QEAHKXWHLHDKPI-UHFFFAOYSA-N	322.311	4.567	0	30	DJAC	
O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cnco2)cc1	143390	XEDXLXAFHLMDKR-UHFFFAOYSA-N	313.744	4.639	0	30	DJAC	
CC(=C/C(=O)O)/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)CCCC2(C)C	101925181	KEEHJLBAOLGBJZ-AQQWNVENSA-N	316.441	4.814	0	30	DJAC	in-vitro
O=C(NC=Cc1ccccc1)OCc1c(Cl)cccc1Cl	2265278815	TWMIOUIICYZPRY-UHFFFAOYSA-N	322.191	4.891	0	30	DJAC	
Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21	3612382	GYCVMJQCOXVUNV-UHFFFAOYSA-N	320.392	4.596	0	30	DJAC	
CCCCC[C@@H](C(=O)OCCCN(CC)CC)c1ccccc1	5513437	LLFBJCUVGCPARA-LJQANCHMSA-N	319.489	4.626	0	30	DJAC	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253498285	XMRPGKVKISIQBV-YHZWXTCGSA-N	316.485	4.803	0	30	DJAC	
CCCCc1ccc(-n2c(-c3ccc(F)cc3)coc2=O)cc1	4324761	JZZWIIPAIPCTQE-UHFFFAOYSA-N	311.356	4.579	0	30	DJAC	
COc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	13467325	LHXMMRGMJDCCPZ-JOTVOLILSA-N	314.469	4.611	0	30	DJAC	
C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	968170	RWBRUCCWZPSBFC-IJTPNBLQSA-N	316.485	4.515	0	30	DJAC	biogenic
O=C(Sc1ncccc1C(F)(F)F)c1ccc(Cl)cc1	122800	OJEFMZLGGHPOMO-UHFFFAOYSA-N	317.719	4.686	0	30	DJAC	
Brc1cc(-c2ccccc2)c(Br)s1	403425	JYNOXEBITOGCMQ-UHFFFAOYSA-N	318.033	4.940	0	30	DJAC	
FC(F)(F)c1cc(Cl)c2nnc(C=Cc3ccccc3)n2c1	2265279108	BWLZUNQBGJWGBS-UHFFFAOYSA-N	323.705	4.572	0	30	DJAC	
CC(C)(C)[Si](C)(C)n1cc(Br)c2cccnc21	196579633	ZWLCHPQCXQNPGH-UHFFFAOYSA-N	311.299	4.652	0	30	DJAC	
FC(F)(F)c1ccc2c(c1)[nH]c(=S)n2CCc1ccccc1	73988	XIFGYPNAIIDCIT-UHFFFAOYSA-N	322.355	4.960	0	30	DJAC	
O=C(Oc1ccccc1N1CCCCC1)c1sccc1Cl	153036	AYDPCCXLFWRBFA-UHFFFAOYSA-N	321.829	4.611	0	30	DJAC	
CC1(C)C=Cc2c(ccc3c(=O)cc(-c4ccco4)oc23)S1	1565504578	JLAGKZDQGDXWOR-UHFFFAOYSA-N	310.374	4.951	0	30	DJAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=S)Nc1cccc(F)c1	4322655	IETJHKSEQGKSOZ-UHOFOFEASA-N	308.466	4.573	0	30	DJAC	
CCCCCCC#C[C@H]1CCC[C@@H]1OCCCCCC(=O)O	85602440	LMIVPBDTHGWOLX-ROUUACIJSA-N	308.462	4.791	0	30	DJAC	
COc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O	13467330	LHXMMRGMJDCCPZ-QBVCYTKMSA-N	314.469	4.611	0	30	DJAC	
O=C(NC=Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1	2265270070	KMMXTNMIRZGFDN-UHFFFAOYSA-N	307.180	4.786	0	30	DJAC	
O=C1Nc2ccccc2/C1=C/c1ccc(-c2cccs2)s1	110550	FXSZWRDLPDUWGV-RAXLEYEMSA-N	309.415	4.969	0	30	DJAC	aggregator
COc1ccc(C[C@H]2C(C)=C(C)C=CN2Cc2ccccc2)cc1	31331762	KSKPCURZYVZTBP-QFIPXVFZSA-N	319.448	4.972	0	30	DJAC	
Cc1nc(COc2cc(C)c(Cl)c(C)c2Cl)cs1	143113	TTYDVFJQLFVWMN-UHFFFAOYSA-N	302.226	4.954	0	30	DJAC	
O=C(O)c1ccccc1Nc1ccc(Nc2ccc(O)cc2)cc1	5421186	GPQHBELCRDGQQZ-UHFFFAOYSA-N	320.348	4.578	0	30	DJAC	
Cc1cc(C)cc(NC(=O)Nc2ccc(N3CCCCC3)cc2)c1	155366	OEQVSQZBGNZZBB-UHFFFAOYSA-N	323.440	4.938	0	30	DJAC	
Cc1csc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1	82443	PXICKOGZWJTPIR-UHFFFAOYSA-N	300.305	4.719	0	30	DJAC	
CC(C)(C)c1ccc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1	4343336	PCJWNVPRZCEKDA-YRISNDGFSA-N	313.485	4.929	0	30	DJAC	
CCN(CC)C(=O)Sc1nc2cc(Cl)ccc2s1	119938	YGLWEVBBAVYBBI-UHFFFAOYSA-N	300.836	4.504	0	30	DJAC	
c1ccc(COc2cccnc2SCc2ccccc2)cc1	137826713	CMFZSRAZHJCMGN-UHFFFAOYSA-N	307.418	4.953	0	30	DJAC	
CC(C)c1cc(I)ccc1C(C)(C)C	694955281	VVHDEQHKARSZQN-UHFFFAOYSA-N	302.199	4.712	0	30	DJAC	
C[C@@H]1CCc2c(sc3ncnc(Sc4ccccc4)c23)C1	154712	JIJLSRRCZFOXKO-LLVKDONJSA-N	312.463	4.967	0	30	DJAC	
CC(=O)C1=C[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2C1	38611230	CCRSVRNLGHVPMG-IFLJBQAJSA-N	312.453	4.644	0	30	DJAC	
Nc1nc2c(-c3ccccc3)c(C(F)(F)F)sc2s1	1039660	PSICCWMMNVLSGM-UHFFFAOYSA-N	300.330	4.626	0	30	DJAC	
CC[C@@H](C)c1ccccc1NC(=O)c1cc2cc(OC)ccc2[nH]1	114598	UILSTIUDACDQNU-CYBMUJFWSA-N	322.408	4.942	0	30	DJAC	
c1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1	157139	UEBBZHKRNBPNRW-UHFFFAOYSA-N	321.430	4.996	0	30	DJAC	
FC(F)(F)c1ccc(Oc2cc(Cl)ncn2)cc1Cl	91306125	KOZCWRBSFLCRDH-UHFFFAOYSA-N	309.074	4.595	0	30	DJAC	
O=C(Nc1ccncc1)Nc1c(Cl)cc(Cl)cc1Cl	14806835	GBOKNHVRVRMECW-UHFFFAOYSA-N	316.575	4.686	0	30	DJAC	in-vitro
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	2265351627	ORNBQBCIOKFOEO-UJPCIWJBSA-N	316.485	4.515	0	30	DJAC	
CC(C)(C)c1ccc(C=CC(=O)Nc2ccc(F)cc2F)cc1	2265240995	RONNISHVXNFFHD-UHFFFAOYSA-N	315.363	4.914	0	30	DJAC	
CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCO2)=C\C(=O)O	3777578	NNROJUAWMZCOPE-ZFWGQPRBSA-N	312.409	4.737	0	30	DJAC	
O=C(c1c(F)cccc1F)N(Cc1cccs1)C1CCCC1	4968462	IVEZSYFGXQCLCJ-UHFFFAOYSA-N	321.392	4.611	0	30	DJAC	
CC1(C)Cc2cccc(C(=O)Nc3cccc4c3CCCC4)c2O1	4389221	JFOOTCQQTSYCGO-UHFFFAOYSA-N	321.420	4.531	0	30	DJAC	
CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1	66345387	QQJFZGVYHIFAHF-UHFFFAOYSA-N	300.301	4.611	0	30	DJAC	
Cc1cc(C)c(C2=NOC(c3c(C)cc(C)cc3C)=NO2)c(C)c1	32188842	RFFVDPBUUGDTFG-UHFFFAOYSA-N	322.408	4.607	0	30	DJAC	
COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C)cc1	103649	NYNFVPCCLKJLBA-OAQYLSRUSA-N	316.404	4.629	0	30	DJAC	
OCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1	4204238	BBGZISRGZBMZNG-UHFFFAOYSA-N	320.232	4.884	0	30	DJAC	
Fc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1	152644	JYYDVMPKFPKDFQ-UHFFFAOYSA-N	312.291	4.759	0	30	DJAC	
Clc1ccc(SCc2csc(-c3ccno3)n2)cc1	123802	LRHIDMVYTAIMLB-UHFFFAOYSA-N	308.815	4.744	0	30	DJAC	
COc1ccc(OC(=O)/C=C/c2sc3ccccc3c2C)cc1	172458	PREHRKXMLWOXQT-VAWYXSNFSA-N	324.401	4.837	0	30	DJAC	
CC(=C/C(=O)O)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C	44699501	KEEHJLBAOLGBJZ-PDMKLQNASA-N	316.441	4.814	0	30	DJAC	in-vitro
CCCC[C@H](CC)COC[C@@H](CO)OC[C@H](CC)CCCC	256103129	BRPQFUCEJUMNGY-IPMKNSEASA-N	316.526	4.813	0	30	DJAC	
C(=C/c1ccccc1)\C=N\CCC/N=C/C=C/c1ccccc1	31333132	HDFJFEQZDSFGBX-JFAXGFAKSA-N	302.421	4.945	0	30	DJAC	
Cc1ccc(C)c(COc2cc(C)c3c(c2)OC(C)(C)CC3=O)c1	83232	DAMCCLNEKZOCMQ-UHFFFAOYSA-N	324.420	4.935	0	30	DJAC	
Cc1nc(-c2ccccc2)c(NC(=O)OCc2ccccc2)s1	198576773	WKQJVVLIIDJSCG-UHFFFAOYSA-N	324.405	4.867	0	30	DJAC	
CN1CC[C@@](C)(CN2c3ccccc3Sc3ccccc32)C1	3623563	VRKHTAYPELFGPP-LJQANCHMSA-N	310.466	4.631	0	30	DJAC	in-man
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2265352237	XMRPGKVKISIQBV-QHPZEKNNSA-N	316.485	4.803	0	30	DJAC	
C[C@H]1CCc2c(sc3ncnc(Sc4ccccc4)c23)C1	154708	JIJLSRRCZFOXKO-NSHDSACASA-N	312.463	4.967	0	30	DJAC	
CC(C)(C)OC(=O)N1CCC(Cc2ccc(Cl)cc2)CC1	146751048	YULPGFXVBJPKPG-UHFFFAOYSA-N	309.837	4.530	0	30	DJAC	
CCOP(=O)(Cc1cccc(Br)c1C)OCC	2048485881	VSODNCFLWORMHV-UHFFFAOYSA-N	321.151	4.524	0	30	DJAC	
Fc1ccc(NC(=S)NCc2csc3ccccc23)cc1	69424	MQFXMIQMJAZMOU-UHFFFAOYSA-N	316.426	4.527	0	30	DJAC	
COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C)cc1	103653	NYNFVPCCLKJLBA-NRFANRHFSA-N	316.404	4.629	0	30	DJAC	
CCCCOC(=O)C[C@@](C)(O)/C(C)=C/[C@H]1C(C)=CCCC1(C)C	135984495	ICPXGSJJLTZHKN-NIYOPEJWSA-N	322.489	4.800	0	30	DJAC	
CC(C)(C)OC(=O)N1CCC(=Cc2cccc(Cl)c2)CC1	80677315	NMTXWPZZCKHLGE-UHFFFAOYSA-N	307.821	4.754	0	30	DJAC	
CC(C)(C)n1c(-c2ccccc2)csc1=NCc1ccco1	254451063	YZFXPHADFFWQGD-UHFFFAOYSA-N	312.438	4.666	0	30	DJAC	
CCOC(=O)c1nc(-c2ccccc2)c(-c2ccccc2)s1	72232958	HYWDWIAJMFALKT-UHFFFAOYSA-N	309.390	4.654	0	30	DJAC	
O=C(CCSc1c(Cl)cccc1Cl)c1ccco1	172641	MAZOJFRGGFMCKV-UHFFFAOYSA-N	301.194	4.952	0	30	DJAC	
O=C1Nc2ccccc2/C1=C/c1ccc(C(F)(F)F)cc1Cl	110555	AHVQWWAKRUCRCU-GHXNOFRVSA-N	323.701	4.852	0	30	DJAC	
COc1ccc2cc(C(=O)c3ccc(Cl)c(C)c3)oc2c1	150613	UOGNPAORNZFVIF-UHFFFAOYSA-N	300.741	4.634	0	30	DJAC	
CCCCCCCCC[C@@H](C(C)=O)C(=O)Nc1ccccc1	100770296	VEYFKWQWJJDRSS-SFHVURJKSA-N	303.446	4.971	0	30	DJAC	
O=c1oc([C@@H](c2ccccc2)C2CCCC2)nc2cccc(F)c12	166425	FXSIAGSKZIFQOI-KRWDZBQOSA-N	323.367	4.649	0	30	DJAC	
Cc1csc(NC(=O)Nc2ccc(F)cc2F)c1Cl	3120071	ZFJGDWDHBXKZRY-UHFFFAOYSA-N	302.733	4.632	0	30	DJAC	
COc1ccccc1C1CCN(Cc2ccccc2Cl)CC1	135962	RMNBYKGNVOZKMR-UHFFFAOYSA-N	315.844	4.728	0	30	DJAC	
O[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1cccc2ccccc12	2387245	RSFIBRKJSPSKFZ-VXKWHMMOSA-N	314.384	4.760	0	30	DJAC	
CCCCN[C@H](CCCC)C(=O)Nc1c(C)cccc1Cl	33875422	OOOLFVSBDHVPPL-OAHLLOKOSA-N	310.869	4.535	0	30	DJAC	
N[C@@H](c1ccc(Cl)cc1)c1ccc(F)c(C(F)(F)F)c1	43566433	CEOQCMCCVLPDAA-ZDUSSCGKSA-N	303.686	4.546	0	30	DJAC	
CC(C)c1ccc(C[C@H](C)[C@H](O)OCCc2ccccc2)cc1	33609215	UFSYSTJMMODDEE-LAUBAEHRSA-N	312.453	4.566	0	30	DJAC	
Clc1ccc(OCc2ccsc2Cn2cccc2)cc1	108415	RYDVWISSTNKSRN-UHFFFAOYSA-N	303.814	4.830	0	30	DJAC	
Cc1cc(C)c2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1	172960	ZEIYUXLXCYASHH-UHFFFAOYSA-N	307.393	4.769	0	30	DJAC	
FC(F)(F)c1ccc2c(Cl)ncc(Br)c2c1	642885141	UKUAVPSJVHGNLZ-UHFFFAOYSA-N	310.500	4.670	0	30	DJAC	
COC(=O)[C@@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12	1578778	PGZCJOPTDHWYES-NRSPTQNISA-N	314.469	4.993	0	30	DJAC	biogenic
COc1ccc(SCCC(=NO)c2ccc(Cl)cc2)cc1	254698166	QAEITRHEHQMXFG-UHFFFAOYSA-N	321.829	4.709	0	30	DJAC	
CC(C)(C)c1ccc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1	4343338	PCJWNVPRZCEKDA-DJPFJPOOSA-N	313.485	4.929	0	30	DJAC	
CC1=CC[C@@H]2C(=O)N(c3ccc(C4CCCCC4)cc3)C(=O)[C@@H]2C1	100299023	SSJUDASJYCOCGB-RBUKOAKNSA-N	323.436	4.580	0	30	DJAC	
COc1ccc(NC(=O)c2ccc(-c3ccccc3)s2)cc1	112101	YGXMCANWSJEZAZ-UHFFFAOYSA-N	309.390	4.676	0	30	DJAC	
Cc1nc2nc3ccccc3n2c(C)c1CC=Cc1ccccc1	2265279106	BPFAKDVJWAVMLB-UHFFFAOYSA-N	313.404	4.755	0	30	DJAC	
Cc1oc2ccccc2c1CCOC(=O)c1ccc(Cl)cc1	101573	VIBXHMYWFJUQRP-UHFFFAOYSA-N	314.768	4.794	0	30	DJAC	
CCc1cccc(C)c1NC(=O)N(Cc1ccccc1)C(C)C	155270	DNVKEUABYBUEAO-UHFFFAOYSA-N	310.441	5.000	0	30	DJAC	
CC(C)(C)[C@H](/C=C/c1ccc(Cl)c(Cl)c1Cl)NC=O	333672	DGGKABXQVJYUBF-ZRQQLDRUSA-N	320.647	4.821	0	30	DJAC	
C[C@@H]1[C@@H](CO)C1(Sc1ccccc1)Sc1ccccc1	4336532	WQOBTGKQHGZZJK-CZUORRHYSA-N	302.464	4.526	0	30	DJAC	
O[C@@](CCCN1CCCCC1)(c1ccccc1)C1CCCCC1	6116320	ILHSFCNKNNNPRN-NRFANRHFSA-N	315.501	4.721	0	30	DJAC	in-vitro
CCCCCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	33611505	QHJAMKPDUDVZKT-NSHDSACASA-N	319.228	4.884	0	30	DJAC	
CSc1sc(-c2nc(C)cs2)c(C)c1-c1cc[nH]n1	149056	FTRDAOYAMPAHSD-UHFFFAOYSA-N	307.469	4.600	0	30	DJAC	
COC(=O)[C@@H]1CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]12	205369118	SBNUIZOWGOMXEN-YVWKXTFCSA-N	300.442	4.603	0	30	DJAC	
O=[S@@](c1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1	149184	IGIUXQZLJCKGPY-HXUWFJFHSA-N	319.838	4.630	0	30	DJAC	
CCC[C@@H]1c2ccsc2CCN1C(=O)c1ccc(Cl)cc1	106827	IJVPHAJQDYIVTO-OAHLLOKOSA-N	319.857	4.941	0	30	DJAC	
Cc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1	152640	MDSWOPANUGRFIM-UHFFFAOYSA-N	308.328	4.928	0	30	DJAC	
C[C@@H]1CCC[C@@H](C)N1C(=S)Nc1cccc(C(F)(F)F)c1	1999407	YTNJAWMNFLIDLW-GHMZBOCLSA-N	316.392	4.665	0	30	DJAC	in-man
O=c1oc2cccc3c(O)ccc(cc1-c1ccc(Cl)cc1)c23	32285472	OUGBMVCXSARGGW-UHFFFAOYSA-N	322.747	4.972	0	30	DJAC	
CC(C)c1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2C)cc1	4389070	AMUNDWYSBUXTHK-FPOVZHCZSA-N	304.437	4.763	0	30	DJAC	
O=C1C[C@H](c2ccc(C(F)(F)F)cc2)Sc2ccccc2N1	109825	CCDWRGBDYHWSBR-CQSZACIVSA-N	323.339	4.881	0	30	DJAC	
C[C@@H]1C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1	6441776	QSAFSJAOPPHPTK-OAUYIBNBSA-N	300.785	4.543	0	30	DJAC	in-man
C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	8551644	RWBRUCCWZPSBFC-MODJKVNPSA-N	316.485	4.515	0	30	DJAC	
CC(=O)c1sc(COc2cc(Cl)cc(Cl)c2)nc1C	121697	SOVBTPPLCYVXCF-UHFFFAOYSA-N	316.209	4.540	0	30	DJAC	
O=C(Oc1ccc(F)cc1Cl)c1cc2ccccc2s1	166833	UCNGIQXEPIKRIH-UHFFFAOYSA-N	306.745	4.913	0	30	DJAC	
Clc1ccc(CON=C2c3ccccc3-c3ncccc32)cc1	254511876	AYGQENUKRRTPFC-UHFFFAOYSA-N	320.779	4.685	0	30	DJAC	
Cc1ccc(Sc2ncccc2NC(=O)C(C)(C)C)cc1	84098	UTGRFUKIFMCHJX-UHFFFAOYSA-N	300.427	4.526	0	30	DJAC	
FC(F)(F)c1cc(N2CCCCC2)c2cccc(Cl)c2n1	171139	BQIYTRGWMXQPNC-UHFFFAOYSA-N	314.738	4.897	0	30	DJAC	
CCOC(=O)c1ccc(C(Cl)(Cl)c2ccccc2)cc1	38635104	IQBMDESYCONRBU-UHFFFAOYSA-N	309.192	4.542	0	30	DJAC	
Cc1cccc2c1OC13Oc4c(C)cccc4C[C@@H]1CCC[C@H]3C2	1772768891	IUWBLDNUKCKEKX-NVPCEHRXSA-N	320.432	4.986	0	30	DJAC	
FC(F)(F)c1cc(Cl)nc2cc(Br)ccc12	75895716	YOIHZSGFGHVKGW-UHFFFAOYSA-N	310.500	4.670	0	30	DJAC	
O=C(O)CCC(=O)c1ccc2c(c1)-c1cccc3cccc-2c13	2036732	QOBAOSCOLAGPKI-UHFFFAOYSA-N	302.329	4.535	0	30	DJAC	in-man
O=C(Nc1cc2ccccc2s1)Nc1ccc(F)cc1F	147599	VCSDZSFYMWIXLW-UHFFFAOYSA-N	304.321	4.824	0	30	DJAC	
COc1cccc2c(Cl)cc(C(Cl)(Cl)Cl)nc12	2555423	XKHXOMGCCATVIY-UHFFFAOYSA-N	310.995	4.724	0	30	DJAC	
CC1=CC[C@H]2C(=O)N(c3ccc(C4CCCCC4)cc3)C(=O)[C@@H]2C1	100299021	SSJUDASJYCOCGB-RTBURBONSA-N	323.436	4.580	0	30	DJAC	
Cc1ccsc1CNC(=O)Nc1ccc(C(C)(C)C)cc1	147824	RSEXUMNMLABKPG-UHFFFAOYSA-N	302.443	4.676	0	30	DJAC	
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccsc1	22309227	JJOHZCUOKLOYMW-MKMNVTDBSA-N	300.354	4.690	0	30	DJAC	
C[C@@H](C(=O)O)c1ccc2c3c(cccc13)[C@H](c1ccccc1)C2	33866326	WSUNJDMZZOKJJT-YJYMSZOUSA-N	302.373	4.716	0	30	DJAC	
CCCCN[C@@H](CCCC)C(=O)Nc1c(C)cccc1Cl	33875420	OOOLFVSBDHVPPL-HNNXBMFYSA-N	310.869	4.535	0	30	DJAC	
Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccccc1	140770	OSIZCTZWHFZRKP-UHFFFAOYSA-N	313.740	4.523	0	30	DJAC	
FCSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1	136660080	XKCFVPGFAVHICJ-RBUKOAKNSA-N	313.441	4.988	0	30	DJAC	
Cc1onc(-c2ccccc2Cl)c1[C@@H](O)c1ccc(F)cc1	140729	YMXOPZVQTQUWKF-KRWDZBQOSA-N	317.747	4.524	0	30	DJAC	
O=C(NCCc1ccc(Cl)cc1)c1cc2ccccc2s1	167471	ACHIUDQZIFSKGX-UHFFFAOYSA-N	315.825	4.527	0	30	DJAC	
N[C@H](c1ccc(Cl)cc1)c1ccc(F)c(C(F)(F)F)c1	43566435	CEOQCMCCVLPDAA-CYBMUJFWSA-N	303.686	4.546	0	30	DJAC	
Cc1c(Cl)ccc(O[C@@H](C)C(=O)Nc2ccccc2)c1Cl	6069020	BDQWWOHKFDSADC-NSHDSACASA-N	324.207	4.708	0	30	DJAC	biogenic,in-vitro
Cc1ccc2c(c1)CCCN2C(=S)Nc1cccc(Cl)c1	67418	HCQMWJKBKUIGQH-UHFFFAOYSA-N	316.857	4.798	0	30	DJAC	
CC1=CC[C@H]2C(=O)N(c3ccc(C4CCCCC4)cc3)C(=O)[C@H]2C1	100381	SSJUDASJYCOCGB-MOPGFXCFSA-N	323.436	4.580	0	30	DJAC	
CC(C)(C)OC(=O)N1CCC[C@@H]1/C=C/c1ccc(Cl)cc1	309877183	UNEZBEWHUMCEMJ-KUCQQTCKSA-N	307.821	4.753	0	30	DJAC	
[C-]#[N+]C(=C/c1ccc(O)cc1)/C(=C\c1ccc(OC)cc1)[N+]#[C-]	100072373	NIFGBMKUAMIQJA-KLCVKJMQSA-N	302.333	4.621	0	30	DJAC	
Cc1c(Cl)nc2c(F)c(Br)ccc2c1Cl	690309774	DHCHZLKWCPLXDN-UHFFFAOYSA-N	308.965	4.752	0	30	DJAC	
S=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCCC1	72987	ZCUCTKGQEIBXLN-UHFFFAOYSA-N	303.258	4.566	0	30	DJAC	
Clc1ccc(-c2nc(-c3cccc(-n4cccc4)c3)no2)cc1	120328	QPCCYTMDILGJJO-UHFFFAOYSA-N	321.767	4.848	0	30	DJAC	
CC(=O)c1sc(=S)n(CCc2ccc(Cl)cc2)c1C	141377	UWKUZHDZMZOMSJ-UHFFFAOYSA-N	311.859	4.686	0	30	DJAC	
CC(C)N(Cc1ccccc1)C(=O)c1c(F)cccc1Cl	154159	CQQCIATWARXQRA-UHFFFAOYSA-N	305.780	4.530	0	30	DJAC	
CC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC(OC)=CC4	5955126	DKGAZBPXLWEBPI-SLHNCBLASA-N	302.458	4.594	0	30	DJAC	in-vitro
CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(CCO)O[C@@]3(C)CC[C@H]12	257459046	JVLOQPOJKYSOJJ-LHDHZVESSA-N	308.506	4.939	0	30	DJAC	
Clc1ccc(CON=C2COc3ccc4ccccc4c32)cc1	5518477	HWOALHDEMATNIH-UHFFFAOYSA-N	323.779	4.807	0	30	DJAC	
COc1cccc(N2CCc3c(C)nc4ccc(Cl)cc4c32)c1	156962	CCROLCXCZVRRLJ-UHFFFAOYSA-N	324.811	4.899	0	30	DJAC	
CC(C)c1c(O)ccc2c1C[C@H](O)[C@H]1C(C)(C)CCC[C@]21C	5963325	XTNGDJJRXKQQNO-XKGZKEIXSA-N	302.458	4.517	0	30	DJAC	
C[C@H](C(=O)O)c1ccc2c3c(cccc13)[C@H](c1ccccc1)C2	33866325	WSUNJDMZZOKJJT-DJJJIMSYSA-N	302.373	4.716	0	30	DJAC	
CC(=O)Oc1cc2c(cc1C)CC[C@H]1C(C)(C)CCC[C@]21C	32266361	KBOINWNNSZPBSP-AZUAARDMSA-N	300.442	4.951	0	30	DJAC	
COC(=O)c1sc2cc(-c3ccc(F)cc3)sc2c1C	82404	MYCJXEZAXXUZPL-UHFFFAOYSA-N	306.383	4.864	0	30	DJAC	
Cc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1CS2	2014973	XWRKGMIKFODBDS-GIJQJNRQSA-N	309.478	4.984	0	30	DJAC	
CC(C)(C)OC(=O)N1CCC(Cc2cccc(Cl)c2)CC1	147682093	PPXOIJWTARSWSB-UHFFFAOYSA-N	309.837	4.530	0	30	DJAC	
Cn1cc(Cl)c(-c2nc(-c3ccc(Cl)cc3)cs2)n1	77590	LFMZXUBNUOGKCJ-UHFFFAOYSA-N	310.209	4.517	0	30	DJAC	
Cc1ccc(C)c(NC(=S)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1	98536	ZIPPNSGMFJLGCD-DZGCQCFKSA-N	304.503	4.805	0	30	DJAC	
Clc1ccccc1CSc1nccc(-c2ccco2)n1	172377	UEHQGHYIUFIGGZ-UHFFFAOYSA-N	302.786	4.682	0	30	DJAC	
COC(=O)[C@@H]1CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12	5458671	SBNUIZOWGOMXEN-IMFGXOCKSA-N	300.442	4.603	0	30	DJAC	
CCCCCOC(=O)c1c(O)c(Cl)cc(Cl)c1Cl	5820698	LSJXFRHMMURWFI-UHFFFAOYSA-N	311.592	4.699	0	30	DJAC	
CC(C)(C)OC(=O)N1CCC[C@@H]1CCc1ccc(Cl)cc1	310024335	TYGXCVOGIBNBTA-OAHLLOKOSA-N	309.837	4.672	0	30	DJAC	
CC(C)(C)OC(=O)N1CCC[C@H]1CCc1ccc(Cl)cc1	310024333	TYGXCVOGIBNBTA-HNNXBMFYSA-N	309.837	4.672	0	30	DJAC	
CC(/C=C/[C@@]12O[C@@]1(C)C=CCC2(C)C)=C\C=C\C(C)=C\C(=O)O	101113209	DDGZNINTWKHRFC-KYJQPHHRSA-N	314.425	4.590	0	30	DJAC	
CN1Cc2ccccc2C12c1ccccc1CCc1ccccc12	6661384	LHTVZDOHGJLKNS-UHFFFAOYSA-N	311.428	4.523	0	30	DJAC	
Cc1ccc(SC(=O)c2ccc(OC(F)(F)F)cc2)cc1	122564	CICCGMITNMNPOQ-UHFFFAOYSA-N	312.312	4.826	0	30	DJAC	
N[C@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)c(F)c1	228431264	XQIDZKQILJXOPE-CYBMUJFWSA-N	303.686	4.546	0	30	DJAC	
COc1ccccc1C1CCN(Cc2c[nH]c3ccccc23)CC1	147864	VPFABXVCQOGXNY-UHFFFAOYSA-N	320.436	4.556	0	30	DJAC	
COc1ccc(C[C@H]2C(C)=C(C)CCN2Cc2ccccc2)cc1	5766501	FGVXHUJLIAKCEK-QFIPXVFZSA-N	321.464	4.849	0	30	DJAC	
C[C@@H]1c2ccsc2CCN1C(=S)Nc1ccccc1Cl	106607	PPGVXFIVCCGTDA-SNVBAGLBSA-N	322.886	4.718	0	30	DJAC	
N=c1scc(-c2ccccc2)n1-c1ccc(Cl)cc1Cl	144132	PUHZQKJCEPJYRU-UHFFFAOYSA-N	321.232	4.992	0	30	DJAC	
O=C(CCSc1ccc(C(F)(F)F)cc1)c1ccco1	172640	WJPJSYJLHVZYHX-UHFFFAOYSA-N	300.301	4.664	0	30	DJAC	
CC(C)(C)c1ccc(C(=O)ON=Cc2ccc(Cl)cc2)cc1	254871339	WTXUIPOQODBUBI-UHFFFAOYSA-N	315.800	4.828	0	30	DJAC	
N=c1scc(-c2ccccc2)n1-c1cccc(Cl)c1Cl	4306881	KDWDFXZVFARMPJ-UHFFFAOYSA-N	321.232	4.992	0	30	DJAC	
CC(C)(O)c1ccc(C(F)(F)C(F)(F)c2ccccc2)cc1	60222865	UXJKHNCSTDRTAW-UHFFFAOYSA-N	312.306	4.798	0	30	DJAC	
CCc1ccn2cc(-c3ccc(-c4ccccn4)s3)nc2c1	152203	RCMRZADGFPREDZ-UHFFFAOYSA-N	305.406	4.687	0	30	DJAC	
C[C@@H]1C[C@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)C(=O)O1	5706462	QSAFSJAOPPHPTK-CSMYWGQOSA-N	300.785	4.543	0	30	DJAC	in-man
FC(F)(F)c1ccc2c(Cl)c(Br)cnc2c1	41702350	LCUMPHGOJOREKW-UHFFFAOYSA-N	310.500	4.670	0	30	DJAC	
Fc1ccc(CON=CC2=C(Cl)c3ccccc3CC2)cc1	254558117	FRQLUQOXNGOXFP-UHFFFAOYSA-N	315.775	4.924	0	30	DJAC	
CC(C)OC(=Nc1ccc(Cl)cc1Cl)c1cccnc1	254381057	GZAQGOFETORAQN-UHFFFAOYSA-N	309.196	4.892	0	30	DJAC	
Cc1c(-c2ccccc2)nnn1-c1cc(Cl)cc(Cl)c1	140384	ARMTZXQTPBKEHO-UHFFFAOYSA-N	304.180	4.550	0	30	DJAC	
CN(C)CCSc1nc2ccccc2cc1-c1ccccc1	5140456	HYOLQGVNMQNERE-UHFFFAOYSA-N	308.450	4.556	0	30	DJAC	in-vitro
C[C@H](O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	13525937	RWBRUCCWZPSBFC-NZNZBQNGSA-N	316.485	4.515	0	30	DJAC	
N[C@@H](c1ccc(Cl)cc1)c1cc(C(F)(F)F)ccc1F	94594485	GCDVATLEZDLOSA-ZDUSSCGKSA-N	303.686	4.546	0	30	DJAC	
CC(C)(C)[C@@H](/C=C/c1ccc(Cl)c(Cl)c1Cl)NC=O	333669	DGGKABXQVJYUBF-OKPNEXGHSA-N	320.647	4.821	0	30	DJAC	
CCCC[C@H](CC)COC(=O)C(=O)OC[C@H](CC)CCCC	33944173	UNJCTNQOWIWHFN-IYBDPMFKSA-N	314.466	4.506	0	30	DJAC	
CC(C)(C)c1ccc(C(=O)Oc2c(Cl)cncc2Cl)cc1	75864	DHLQJTDFDNMSBW-UHFFFAOYSA-N	324.207	4.905	0	30	DJAC	
Cc1ccc(C(=O)CN(Cc2ccccc2)c2ccccc2)cc1	1033775	GAZRKUTYBCVSHB-UHFFFAOYSA-N	315.416	4.885	0	30	DJAC	
CC(C)(C)[Si](C)(C)n1ccc2cc(Br)cnc21	198020408	WJPYOLVKLXHGIE-UHFFFAOYSA-N	311.299	4.652	0	30	DJAC	
Clc1ccc(SCc2noc(-c3ccsc3)n2)cc1	3153577	URUHYJXRUDSNIY-UHFFFAOYSA-N	308.815	4.744	0	30	DJAC	
CN(C)c1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cc1	158164	VCQQSCKQJIMQBF-UHFFFAOYSA-N	311.429	4.694	0	30	DJAC	
O=C(O)c1ccc2ccccc2c1OCc1ccc(Cl)cc1	13085930	CXEXCAQJQWRLBJ-UHFFFAOYSA-N	312.752	4.770	0	30	DJAC	
CCCCc1cc2ccccc2c(CCCC)c1S(=O)(=O)O	33609084	WQAHBQDXMLKOGT-UHFFFAOYSA-N	320.454	4.772	0	30	DJAC	
ClC1=C(CN2CCCCC2)CSc2ccc(Cl)cc21	63608836	SRSYIBIWBLMZKN-UHFFFAOYSA-N	314.281	4.882	0	30	DJAC	
CCCC[C@@H](CC)COC(=O)C(=O)OC[C@H](CC)CCCC	33944175	UNJCTNQOWIWHFN-HZPDHXFCSA-N	314.466	4.506	0	30	DJAC	
C[C@@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)C(=O)O1	6031372	QSAFSJAOPPHPTK-JLZZUVOBSA-N	300.785	4.543	0	30	DJAC	in-man
CC1(CO)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1	888084790	UZXUPFKOWTUBMC-UHFFFAOYSA-N	323.480	4.630	0	30	DJAC	
O=C(Cc1ccc(CC(=O)c2ccccc2)cc1)c1ccccc1	1038953	WTTYGEYABZWCRM-UHFFFAOYSA-N	314.384	4.537	0	30	DJAC	
O=C(Nc1ccc(F)cc1F)Nc1csc2ccccc12	159370	DBJPIECCCLVZQM-UHFFFAOYSA-N	304.321	4.824	0	30	DJAC	
CCSC1=NC(C=Cc2ccc(Cl)cc2)=CC(C)(C)N1	2265276198	QAUQMECAJLEXFZ-UHFFFAOYSA-N	306.862	4.728	0	30	DJAC	
Cc1c(Br)sc2sc(-c3cc[nH]n3)c(C)c12	126354	MUNXAASMRMRSCE-UHFFFAOYSA-N	313.245	4.732	0	30	DJAC	
O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(Cl)c1	166392	XCHKZJIORISFPI-UHFFFAOYSA-N	302.107	4.524	0	30	DJAC	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)(CCO)CC[C@H]12	257459045	JVLOQPOJKYSOJJ-LERVOYGESA-N	308.506	4.939	0	30	DJAC	
CC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccccc1	117169	AQGOECUVZLYAEW-UHFFFAOYSA-N	321.401	4.870	0	30	DJAC	
Fc1cc2c(c(CSc3ccc(Cl)cc3)c1)OCOC2	140522	OFEDXVORMVUYFI-UHFFFAOYSA-N	310.777	4.638	0	30	DJAC	
COc1ccc(NC(=O)C2CCCCC2)cc1OC1CCCC1	118054	OHCGDDHVGLIBCC-UHFFFAOYSA-N	317.429	4.535	0	30	DJAC	
Cc1cccc(NC(=O)Nc2ccc(-c3ccccc3)s2)n1	153478	GROWHLMKINYWIA-UHFFFAOYSA-N	309.394	4.763	0	30	DJAC	
CC(=O)Nc1cc(-c2ccc(C(C)(C)C)cc2)sc1C(C)=O	116985	DPTOFWAJUCRMCL-UHFFFAOYSA-N	315.438	4.874	0	30	DJAC	
COc1ccc(OCc2nc(-c3ccc(C)cc3)cs2)cc1	113839	BPWDRUFKSAUITM-UHFFFAOYSA-N	311.406	4.706	0	30	DJAC	
CN1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccc(F)cc1	103644	JZSWCYFJQHYSAS-FQEVSTJZSA-N	304.368	4.760	0	30	DJAC	
O=C(Nc1ccc2ccccc2n1)c1cc(Cl)sc1Cl	4307733	CJZVPRMGYGNOCF-UHFFFAOYSA-N	323.204	4.855	0	30	DJAC	
Brc1c[nH]c2ccc(OCc3ccccc3)cc12	66055058	RGXOJKXWRRGKJN-UHFFFAOYSA-N	302.171	4.509	0	30	DJAC	
Cc1ccccc1C(=O)OCC(=O)c1sc2ccccc2c1C	172259	IFOKSLARULEHMU-UHFFFAOYSA-N	324.401	4.558	0	30	DJAC	
COC(=O)[C@@H]1CCC[C@@]2(C)c3ccc(C(C)C)cc3CC[C@H]12	5761654	SBNUIZOWGOMXEN-POAQFYNOSA-N	300.442	4.603	0	30	DJAC	
CC(C)c1ccc(N(CCc2ccccn2)C(=O)C(C)(C)C)cc1	68077	AIKDOPCXACBIMG-UHFFFAOYSA-N	324.468	4.827	0	30	DJAC	
Cc1ccc(C)c(NC(=S)N[C@H]2C[C@@H](C)CC(C)(C)C2)c1	98525	ZIPPNSGMFJLGCD-HIFRSBDPSA-N	304.503	4.805	0	30	DJAC	
CSc1ccc(C=CC(=O)Nc2ccc(Cl)cc2)cc1	2265279692	VETVSIJLOJCERN-UHFFFAOYSA-N	303.814	4.714	0	30	DJAC	
CC(C)c1ccc(C[C@H](C)[C@@H](O)OCCc2ccccc2)cc1	33609210	UFSYSTJMMODDEE-UWJYYQICSA-N	312.453	4.566	0	30	DJAC	
CCCC[C@H](CC)COC(=O)C(=O)OC[C@@H](CC)CCCC	33944174	UNJCTNQOWIWHFN-HOTGVXAUSA-N	314.466	4.506	0	30	DJAC	
C[C@H](CC(=O)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl	106547	YUJIKNGGLNIOMR-SSDOTTSWSA-N	315.027	4.675	0	30	DJAC	
Cc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)cc1	68958	LFWBOFMJXFAZQS-UHFFFAOYSA-N	308.406	4.679	0	30	DJAC	
O=C(Nc1ccc(Cl)cc1OC(F)(F)F)c1cccs1	111941	ZJLMONBHXISGOI-UHFFFAOYSA-N	321.707	4.552	0	30	DJAC	
O=C1[C@H]2Cc3ccccc3C[C@H]1Cc1cc3ccccc3cc1C2	100081334	MWOVBEVAEJDHFU-VXKWHMMOSA-N	312.412	4.539	0	30	DJAC	
CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)(CCO)CC[C@H]12	238743952	JVLOQPOJKYSOJJ-UFHDJZAFSA-N	308.506	4.939	0	30	DJAC	
CCCC[C@H](CC)COC(=O)c1nc(Cl)ccc1Cl	5822125	BOOFNDJFNWCPQD-JTQLQIEISA-N	304.217	4.762	0	30	DJAC	
CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/c1ccc(Cl)cc1	309877194	UNEZBEWHUMCEMJ-SHQCLWGWSA-N	307.821	4.753	0	30	DJAC	
COc1ccc(C(C)=O)cc1CSc1ccc(Cl)cc1	137653	DMZYNWADKTZFIH-UHFFFAOYSA-N	306.814	4.844	0	30	DJAC	
Cc1ccsc1/C=C/C(=O)Nc1ccccc1C(F)(F)F	81815	IJPVXZGNYZHFRY-VOTSOKGWSA-N	311.328	4.727	0	30	DJAC	
FC(F)(F)c1cc(N2CCCC2)c2cccc(Cl)c2n1	171140	AJZNPLMHJMFWOB-UHFFFAOYSA-N	300.711	4.507	0	30	DJAC	
CC(C)c1ccc(C[C@@H](C)[C@H](O)OCCc2ccccc2)cc1	33609212	UFSYSTJMMODDEE-DYESRHJHSA-N	312.453	4.566	0	30	DJAC	
CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O	101150006	CGAKBBMRMLAYMY-BUHUPKIQSA-N	316.441	4.633	0	30	DJAC	
C[C@H]1c2ccsc2CCN1C(=S)Nc1ccccc1Cl	106602	PPGVXFIVCCGTDA-JTQLQIEISA-N	322.886	4.718	0	30	DJAC	
Cc1ncsc1-c1ccc([C@@H](C)NC(=O)OC(C)(C)C)cc1	1857784087	RJJHLQJCHIINDW-LLVKDONJSA-N	318.442	4.704	0	30	DJAC	
Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F	12367502	VJDSJZLFFLFXEQ-UHFFFAOYSA-N	305.658	4.872	0	30	DJAC	
Cc1cccc(CCC(=O)N[C@H](C)c2cccc3ccccc23)c1	142502188	ZKOFCMYAZNYNQH-QGZVFWFLSA-N	317.432	4.958	0	30	DJAC	
FC(F)(F)[C@@H]1CCC[C@H](N[C@@H]2CCC[C@@H](C(F)(F)F)C2)C1	32627792	CWLMKZQZGZWEAK-KKOKHZNYSA-N	317.317	4.818	0	30	DJAC	in-vitro
CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C	4215548	JWAHBTQSSMYISL-MHTWAQMVSA-N	312.453	4.788	0	30	DJAC	world
N[C@H](c1ccc(Cl)cc1)c1cc(C(F)(F)F)ccc1F	94594486	GCDVATLEZDLOSA-CYBMUJFWSA-N	303.686	4.546	0	30	DJAC	
C[C@H]1CCC[C@H](C)N1C(=S)Nc1cccc(C(F)(F)F)c1	768	YTNJAWMNFLIDLW-QWRGUYRKSA-N	316.392	4.665	0	30	DJAC	in-man
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=S)Nc1cccc(F)c1	4322653	IETJHKSEQGKSOZ-DAXOMENPSA-N	308.466	4.573	0	30	DJAC	
C[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	4369494	QLPXACPMYLBLST-QOADHDAFSA-N	316.485	4.515	0	30	DJAC