smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCC(=O)OCCC(C)(C)[C@H]1CC[C@H](C(C)C)CC1	238790808	BSDZIQFLXNLIRF-GASCZTMLSA-N	268.441	4.818	0	30	CJAC	
CSc1cc(-c2ccncc2)nc(-c2cccs2)c1	80668	LGBIXGHNONFFHW-UHFFFAOYSA-N	284.409	4.594	0	30	CJAC	
O=C(O)C[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	11628971	JRHMQMLBHSQASA-LBPRGKRZSA-N	295.165	4.600	0	30	CJAC	
CCCCCC/C(=C\c1ccccc1)C(OC)OC	38632939	MYVSPFCEDINMQL-JQIJEIRASA-N	262.393	4.659	0	30	CJAC	
C/C=C/N(C(=O)C(C)C)c1ccc(Cl)c(Cl)c1	201643063	KMDYLTFARVXWIU-QPJJXVBHSA-N	272.175	4.516	0	30	CJAC	
CC(C)c1ccc(NC(=O)CSc2cccs2)cc1	125013	JEAMWPCBKRZJFX-UHFFFAOYSA-N	291.441	4.602	0	30	CJAC	
Cc1c(C(=S)Nc2ccccc2)sc2ccccc12	172477	BHBKNDXQWDKPHA-UHFFFAOYSA-N	283.421	4.997	0	30	CJAC	
O=c1c(Cc2ccc(Cl)cc2)csc2ccccc12	136103	YHXYWBYRCKJXDS-UHFFFAOYSA-N	286.783	4.506	0	30	CJAC	
CC(C)c1ccc(C[C@@H](C)[C@@H]2O[C@H](C)CC(C)(C)O2)cc1	255976702	HMBQDSPREBNWHZ-IIDMSEBBSA-N	290.447	4.919	0	30	CJAC	
Cc1c(-c2csc(-c3ccno3)n2)sc2ccccc12	114016	IRGKLVYHHRCEQC-UHFFFAOYSA-N	298.392	4.988	0	30	CJAC	
Cc1onc(-c2ccccc2Cl)c1C(=O)c1ccccc1	140648	VFCULKCUMBHRKF-UHFFFAOYSA-N	297.741	4.534	0	30	CJAC	
CCCCCCCCCC(C)(C)SCC(=O)O	100128271	YFTNBPAYDZRGFO-UHFFFAOYSA-N	260.443	4.724	0	30	CJAC	
Cc1ccc(SC(=O)c2ccc(C(F)(F)F)cc2)cc1	120341	CKENQVWGBYOJNH-UHFFFAOYSA-N	296.313	4.946	0	30	CJAC	
CC[C@]12CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]1COC2	2559079	AYHBUKCLFLUGTA-YALNPMBYSA-N	250.426	4.656	0	30	CJAC	
FC(F)c1cc(Cl)cc(Cl)c1Br	575679106	OZIQJQSCAHENTA-UHFFFAOYSA-N	275.907	4.694	0	30	CJAC	
CC(C)c1ccc(C[C@H](C)[C@@H]2O[C@H](C)CC(C)(C)O2)cc1	38648431	HMBQDSPREBNWHZ-HDMKZQKVSA-N	290.447	4.919	0	30	CJAC	
CC[C@]1(C)CC(C)(C)c2cc3c(cc21)COC[C@H]3C	38393097	BYAUGQHXQRQQPB-KZULUSFZSA-N	258.405	4.669	0	30	CJAC	
Cc1cc(Nc2ccc(C)c(F)c2)c2ccccc2n1	171641	MRWIRFAXTOTSOM-UHFFFAOYSA-N	266.319	4.734	0	30	CJAC	
C[C@H]1CCCC[C@]1(c1ccccc1)N1CCCCC1	13823953	CBVUKHMVMNBFQP-WMZOPIPTSA-N	257.421	4.578	0	30	CJAC	
CCCC1(C)COC(/C=C(\C)CCC=C(C)C)OC1	33953641	RIIZJSVMCGCUBU-RVDMUPIBSA-N	266.425	4.858	0	30	CJAC	
CCOC(=O)/C=C/c1ccc(C(C)C)cc1C(C)C	38612185	XRLCQRMNGQRGOC-MDZDMXLPSA-N	260.377	4.510	0	30	CJAC	
CC(C)(C)c1ccc(/C=C(/C=O)CCCl)c(Cl)c1	38635436	HDVACZKUDFXXJL-DHZHZOJOSA-N	285.214	4.849	0	30	CJAC	
Cc1cccc(Cc2cc(C(C)C)c(N)c(C(C)C)c2)c1N	33611078	MDKBDEDSAWACFL-UHFFFAOYSA-N	296.458	4.997	0	30	CJAC	
Brc1ccc2occ(-c3ccccc3)c2c1	59958739	HKXLEIWOSHPMLX-UHFFFAOYSA-N	273.129	4.862	0	30	CJAC	
CC[C@]1(C)CC(C)(C)c2cc3c(cc21)[C@H](C)COC3	38634479	QHYRRSDBBBZQKI-KZULUSFZSA-N	258.405	4.669	0	30	CJAC	
C[C@@H]1COCc2cc3c(cc21)C(C)(C)CCC3(C)C	6031274	HIEQGQHLWHRFOV-GFCCVEGCSA-N	258.405	4.669	0	30	CJAC	
CCN(C(=S)Nc1c(C)cccc1C)c1ccccc1	128667	VGJVLXHTLDONLD-UHFFFAOYSA-N	284.428	4.527	0	30	CJAC	
CC(C)c1ccc(Sc2ccc(F)cc2C(=O)O)cc1	5633623	RDQIROAPSJMUCO-UHFFFAOYSA-N	290.359	4.799	0	30	CJAC	
Cc1cc(Cl)c2cc(Br)cc(Cl)c2n1	37507595	OBUIPMCJIAYVER-UHFFFAOYSA-N	290.975	4.613	0	30	CJAC	
CC(C)=CCC[C@@H](C)CCOC(=O)c1ccccc1	4714396	UDPCCAUIDDVTEL-OAHLLOKOSA-N	260.377	4.616	0	30	CJAC	
Nc1ccc2ccccc2c1-c1ccc2ccccc2c1N	2031060	YGXXZEGNXIPOQV-UHFFFAOYSA-N	284.362	4.824	0	30	CJAC	
CC(C)COC(=O)[C@]1(C)CCC2=C(C1)C(C)(C)CCC2	38648031	QWLXSPZLVCBDHM-GOSISDBHSA-N	278.436	4.883	0	30	CJAC	
C[C@@H]1CNC[C@@](C)(C2CCCCCCCCCCC2)O1	138388339	KJNGWXNQPXKLLN-AEFFLSMTSA-N	281.484	4.674	0	30	CJAC	
CC1=CCCC(C)(C)[C@H]1/C=C/[C@@H](C)OC(=O)C(C)C	38646471	JRQIZSZWXIIECX-SPZIKGKASA-N	264.409	4.513	0	30	CJAC	
S=C(NC1CCCCC1)Sc1ccc(Cl)cc1	75403	BSQWJLXATGUGOY-UHFFFAOYSA-N	285.865	4.639	0	30	CJAC	
CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12	14717291	WOJBBIJJRKFKOJ-UHFFFAOYSA-N	260.340	4.801	0	30	CJAC	
Cc1ccc(Nc2nc(C(C)(C)C)cs2)c(C)c1	167486	LKFGKNKUYSKORM-UHFFFAOYSA-N	260.406	4.801	0	30	CJAC	
CCCCCCC(/C=C/c1ccccc1)(OC)OC	96329080	UXTJMXHSLNMKIZ-FYWRMAATSA-N	262.393	4.659	0	30	CJAC	
Cc1cc([C@H]2CCC[C@H](c3ccc(N)c(C)c3)C2)ccc1N	38632962	MPLRYIUJAPRXEC-HOTGVXAUSA-N	294.442	4.909	0	30	CJAC	
CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(C)OC[C@@]3(CC[C@H]12)O4	14971029	PHNCACYNYORRNS-WTNVTLLGSA-N	278.436	4.525	0	30	CJAC	
COc1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc1	32126694	DUPLPFCNUBOQMC-AWNIVKPZSA-N	280.367	4.715	0	30	CJAC	
C1=Cc2ccccc2N2C[C@H](c3ccc4ccccc4c3)N=C12	100254698	HMGFIQMSIOMJMC-LJQANCHMSA-N	296.373	4.826	0	30	CJAC	
Oc1ccc(Nc2ccc3[nH]c4ccccc4c3c2)cc1	1701872	STRAHSCTRLRZNU-UHFFFAOYSA-N	274.323	4.770	0	30	CJAC	
Cc1c(C)c(C)c(CSC2=NCCS2)c(C)c1C	137556	JLDNEJBEFIIKRX-UHFFFAOYSA-N	279.474	4.565	0	30	CJAC	
CC(C)c1cc(Cc2ccccc2N)cc(C(C)C)c1N	33611074	NJYVLDXNVZXOJY-UHFFFAOYSA-N	282.431	4.689	0	30	CJAC	
C[C@@H](Nc1ccc(Br)cc1)c1ccccc1	19923037	WMMSGYSFSFERDX-LLVKDONJSA-N	276.177	4.622	0	30	CJAC	
Cc1cc([C@H]2CC(=O)Nc3ccccc3S2)c(C)s1	110160	UJULROCCVRBGLM-CQSZACIVSA-N	289.425	4.541	0	30	CJAC	
c1ccc(Nc2nnc(-c3cccc4ccccc34)o2)cc1	157744	IECBEQWOBYQZIS-UHFFFAOYSA-N	287.322	4.633	0	30	CJAC	
O=c1cc(-c2ccccc2)[nH]c2cc(Cl)c(Cl)cc12	32099902	KSDAYAXRHSLVSK-UHFFFAOYSA-N	290.149	4.502	0	30	CJAC	
CC1=CCCC(C)(C)[C@H]1/C=C/[C@H](C)OC(=O)C(C)C	38646478	JRQIZSZWXIIECX-CWCINCBISA-N	264.409	4.513	0	30	CJAC	
Cc1cc(Cc2cc(C(C)C)c(N)c(C(C)C)c2)ccc1N	33611079	DTXLOWXPXZWHMR-UHFFFAOYSA-N	296.458	4.997	0	30	CJAC	
O=C1c2ccccc2Cc2ccc3cc(Cl)ccc3c21	117705001	HJNDDLPGIMXIGO-UHFFFAOYSA-N	278.738	4.628	0	30	CJAC	
CCOC(=O)C[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C	606507033	PWHGVWUKASOUNS-ATNYBXOESA-N	280.452	4.818	0	30	CJAC	
c1ccc(CNc2ccc(-c3ccccc3)cc2)cc1	22003813	PNMICSCKJWXRKQ-UHFFFAOYSA-N	259.352	4.966	0	30	CJAC	
C[C@@H](Nc1ccccc1)c1ccccc1Br	19879347	CMLVNXRFNHLJFQ-LLVKDONJSA-N	276.177	4.622	0	30	CJAC	
FC(F)(F)c1ccc2cc(-c3cccc(Cl)c3)nn2c1	34040670	KCSLZTLEXIDXPQ-UHFFFAOYSA-N	296.679	4.674	0	30	CJAC	
CCC(CC)C(=O)OCC[C@H](C)CCC=C(C)C	33611447	RXKQGAANQROMQG-CQSZACIVSA-N	254.414	4.738	0	30	CJAC	
Cc1cc(C)c2cc(C(=O)Nc3ccccc3Cl)[nH]c2c1	114520	OLFVQNSUGILZSY-UHFFFAOYSA-N	298.773	4.690	0	30	CJAC	
c1ccc(CN2CCC[C@H]2c2c[nH]c3ccccc23)cc1	2016802	UORKEUUXJMNISC-IBGZPJMESA-N	276.383	4.505	0	30	CJAC	
Cc1cc2c(c3c1CCOC3)C(C)(C)C[C@@H](C)C2(C)C	38652179	DNHDTRSUILNHHX-CYBMUJFWSA-N	272.432	4.663	0	30	CJAC	
Cc1cc(O)c([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1C	113216507	RNRHMQWZFJXKLZ-DDUZABMNSA-N	258.405	4.939	0	30	CJAC	in-man
CC1=CC[C@H](C/C=C/C(=O)c2ccccc2)C1(C)C	38637596	RYRMZVXRCMBVTD-BPLPYTOXSA-N	254.373	4.808	0	30	CJAC	
CC(C)(C)Cc1ccc(Oc2ccccc2N)cc1	33637853	OJQBKBWOUORGAL-UHFFFAOYSA-N	255.361	4.650	0	30	CJAC	
CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1	1045821	ZLWGEAZVCSXWQG-UHFFFAOYSA-N	287.790	4.890	0	30	CJAC	
Cc1ccc(-c2ccn3ccn(-c4ccccc4)c23)cc1	299803498	UJWGDQWHSYHNQI-UHFFFAOYSA-N	272.351	4.705	0	30	CJAC	
Cc1cc(C)c(/N=c2\oc(C(C)(C)C)cs2)cc1C	89314	WEFSZKBUJGETAS-BMRADRMJSA-N	275.417	4.796	0	30	CJAC	
COC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1	39376455	ZFQKEKFHIHHGSL-FVCZOJIISA-N	298.426	4.579	0	30	CJAC	
CCCc1nc(-c2ccccc2)c(-c2ccccc2)o1	32205518	WMXSHYISEBGYTE-UHFFFAOYSA-N	263.340	4.961	0	30	CJAC	
CCOP(=O)(Cc1ccc2ccccc2c1)OCC	38242036	HKUMHFGGEGJHLP-UHFFFAOYSA-N	278.288	4.606	0	30	CJAC	
Clc1ccc(Oc2nc(-c3ccccc3)ns2)cc1	146347	KNHWDKVHADARMJ-UHFFFAOYSA-N	288.759	4.651	0	30	CJAC	
Fc1ccc2c(Cl)cc(-c3ccccc3)nc2c1	36075409	IRHSNTHKWSQAQA-UHFFFAOYSA-N	257.695	4.694	0	30	CJAC	
C[C@]12CC[C@@H]3[C@@H]4CCCC=C4CC[C@H]3[C@H]1CCC2=O	253497932	OLYAEHZZXXLNQQ-HBPKQKSZSA-N	258.405	4.518	0	30	CJAC	
c1ccc(CN2[C@@H]3c4ccccc4-c4ccccc4[C@H]32)cc1	101148405	LZJAUXDGBHATJG-NHCUHLMSSA-N	283.374	4.965	0	30	CJAC	
CC(C)(C)OC(=O)N1c2ccccc2[C@@H](N=[N+]=[N-])C1(C)C	584883783	ISMOPPQGRXZIPJ-GFCCVEGCSA-N	288.351	4.572	0	30	CJAC	
O=C1Nc2ccccc2/C1=C\c1ccc(-c2ccccc2)cc1	1045483	LWZNOKZIYKJXSM-XMHGGMMESA-N	297.357	4.846	0	30	CJAC	
Clc1cc(Cl)c(-c2ccc(Cl)c(Cl)c2)nn1	39297459	OBOZCKSZHJWXFX-UHFFFAOYSA-N	293.968	4.757	0	30	CJAC	
CCOC(=S)SCc1c(C)c(C)c(C)c(C)c1C	137521	PWNZJKRFWKGIFR-UHFFFAOYSA-N	282.474	4.783	0	30	CJAC	
FC(F)(F)Oc1ccc2c(Br)cccc2c1	380714458	NPLOSYJDUQWBFZ-UHFFFAOYSA-N	291.066	4.501	0	30	CJAC	
Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)cn2c1	973162	NEFHGQHEGWHLQX-UHFFFAOYSA-N	284.362	4.977	0	30	CJAC	biogenic
CSc1cc(C(F)(F)F)cc(SC)c1SC	140858	FQGDLFLKJDPASE-UHFFFAOYSA-N	284.393	4.871	0	30	CJAC	
C[C@@H]1CO[C@@](C)(c2ccc3c(c2)C(C)(C)CCC3(C)C)O1	33650097	JEPWTUCYPWOCQV-BFUOFWGJSA-N	288.431	4.644	0	30	CJAC	
FC(F)(F)Oc1cccc(-c2nc3ccccc3s2)c1	90557633	YFUQRZOMDVSZBW-UHFFFAOYSA-N	295.285	4.862	0	30	CJAC	
Oc1c(Cc2ccccc2)cccc1-c1ccccc1	34247349	SAMBPHSTNUKQPJ-UHFFFAOYSA-N	260.336	4.650	0	30	CJAC	
C[C@@H]1CC[C@@H](CCC[C@@H](O)c2ccccc2)C1(C)C	33608688	RRRMRASQZQTKRU-DJIMGWMZSA-N	260.421	4.963	0	30	CJAC	
O=C(/C=C/Sc1ccc(Cl)cc1)c1cccs1	174004	MOWYXNUTQBRDHF-VQHVLOKHSA-N	280.801	4.890	0	30	CJAC	
O=C(O)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1	1841169	USABTSSPDBXQKB-UHFFFAOYSA-N	295.165	4.600	0	30	CJAC	
c1ccc(CSC23CC4CC(CC(C4)C2)C3)cc1	4336543	UXXXUQKJYRQGHD-UHFFFAOYSA-N	258.430	4.889	0	30	CJAC	
Brc1cccc(/C=C/c2ccccc2)c1	83252459	MPYGIRDWORCFRS-MDZDMXLPSA-N	259.146	4.620	0	30	CJAC	
COc1cccc2c(Cl)cc(-c3ccccc3)nc12	34295544	YCHPHWONKDEUAB-UHFFFAOYSA-N	269.731	4.564	0	30	CJAC	
c1ccc(CN2Cc3ccccc3-c3ccccc3C2)cc1	90751642	JQNQBWAAUPNGJU-UHFFFAOYSA-N	285.390	4.869	0	30	CJAC	
c1ccc(N2Cc3ccccc3CN2c2ccccc2)cc1	6096789	RTAUPKZNXSQIGT-UHFFFAOYSA-N	286.378	4.628	0	30	CJAC	
CC/C=C/CCOC(=O)/C=C\C=C/CCCCC	38647330	GDCDHOABPPVBLT-DBQLZJNWSA-N	250.382	4.579	0	30	CJAC	
Cc1cc(SC(C)(C)C)nc(SC(C)(C)C)n1	238790236	HHUFMAYUGSFRTF-UHFFFAOYSA-N	270.467	4.566	0	30	CJAC	
Fc1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1	166736	BXYCSCTUVHRNAB-UHFFFAOYSA-N	273.694	4.801	0	30	CJAC	
Cc1ccc(Oc2ncccc2C(F)(F)F)c2c1CCC2	132562	QMMJQTMJJOOWJG-UHFFFAOYSA-N	293.288	4.690	0	30	CJAC	
Cc1cc(Br)c2c(Cl)cc(Cl)cc2n1	32099879	ALIPFHKZRVEZJG-UHFFFAOYSA-N	290.975	4.613	0	30	CJAC	
C[Si](C)(C)SC(=S)Nc1cccc(Cl)c1	195771167	YZYFMQNMKPNHNK-UHFFFAOYSA-N	275.902	4.605	0	30	CJAC	
ClC1(Cl)[C@@H](c2ccccc2)[C@@H]1c1ccccc1	1861438	DJDNTZDWSNETAS-KBPBESRZSA-N	263.167	4.742	0	30	CJAC	
CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	5434570	YNDWYCVIIYXSKS-UHFFFAOYSA-N	266.450	4.850	0	30	CJAC	
CCOP(=O)(Cc1ccc(Cl)cc1Cl)OCC	39645177	LHPCNVJHBAMUPX-UHFFFAOYSA-N	297.118	4.760	0	30	CJAC	
CCCc1cc(-c2ccccc2)nc(-c2ccccn2)c1	90423526	HIZCTOWLPTYVJU-UHFFFAOYSA-N	274.367	4.763	0	30	CJAC	
Cc1ccc(CCCC(=O)c2ccc(C)cc2)cc1	33606000	WJZFUWHFSTYLIY-UHFFFAOYSA-N	252.357	4.509	0	30	CJAC	
C[C@@H]1CC[C@H](CCC[C@@H](O)c2ccccc2)C1(C)C	33608693	RRRMRASQZQTKRU-HYVNUMGLSA-N	260.421	4.963	0	30	CJAC	
CC(C)c1cc(C(C)C)c(CC(=O)O)c(C(C)C)c1	37594135	GDFWAOXUDPFOLI-UHFFFAOYSA-N	262.393	4.684	0	30	CJAC	
CC(C)(C)[Si](C)(C)n1ccc2c(Cl)ccnc21	198020383	ZCSDIUQQEKBMMP-UHFFFAOYSA-N	266.848	4.543	0	30	CJAC	
Cc1ccc(Sc2nc(-c3cccs3)ns2)cc1	3137709	RRLOLUZZSSPGHB-UHFFFAOYSA-N	290.438	4.726	0	30	CJAC	
O[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	33609289	JAIFCNUSJBEKTO-IUODEOHRSA-N	279.166	4.562	0	30	CJAC	
Clc1ccc2nc(-c3ccc(Cl)c(Cl)c3)cn2c1	71571103	OVTXJPFDHATARO-UHFFFAOYSA-N	297.572	4.962	0	30	CJAC	
CC(C)(C)c1ccc(C(=O)c2ccc3c(c2)CCC3)cc1	1043684	RIKFMDMZDWUELC-UHFFFAOYSA-N	278.395	4.704	0	30	CJAC	
c1ccc2c(COc3ccc4[nH]ccc4c3)cccc2c1	34488095	FNMFDALAYAOTDQ-UHFFFAOYSA-N	273.335	4.900	0	30	CJAC	
Cc1c(C)c(C)c(CN2CCCCCC2)c(C)c1C	4322672	PMZJCJSYQROONM-UHFFFAOYSA-N	259.437	4.605	0	30	CJAC	
CC1=CCCC(C)(C)[C@@H]1/C=C/[C@H](C)OC(=O)C(C)C	38646474	JRQIZSZWXIIECX-LWLVDVGCSA-N	264.409	4.513	0	30	CJAC	
COCC[C@@H]1[C@H](C)CC[C@H]2C(C)(C)CCC[C@]21C	267327471	LXWCVAXEJGDEHC-AIANPOQGSA-N	252.442	4.902	0	30	CJAC	
Cc1cc([C@H]2CCC[C@@H](c3ccc(N)c(C)c3)C2)ccc1N	38632960	MPLRYIUJAPRXEC-IYBDPMFKSA-N	294.442	4.909	0	30	CJAC	
CCC(CC)C(=O)OCC[C@@H](C)CCC=C(C)C	33611446	RXKQGAANQROMQG-AWEZNQCLSA-N	254.414	4.738	0	30	CJAC	
CC(C)[C@]1(O)CC(C)(C)Oc2cc(C3CCCC3)ccc21	38644890	YGQOICKVIRXMKU-LJQANCHMSA-N	288.431	4.749	0	30	CJAC	
Fc1cc(F)c2c(Cl)cc(-c3ccccc3)nc2c1	36075677	UZWORYLJDZPDFO-UHFFFAOYSA-N	275.685	4.833	0	30	CJAC	
Cn1c(-c2ccccc2)c(Br)c2ccccc21	36893189	SOYJVFMQOKCVQX-UHFFFAOYSA-N	286.172	4.608	0	30	CJAC	
Cc1cc(Br)c2cc(Cl)c(Cl)cc2n1	32099881	KBFDDZLNLFAMEE-UHFFFAOYSA-N	290.975	4.613	0	30	CJAC	
C[Si](C)(C)C(F)(F)c1cccc(C(F)(F)F)c1	195849749	ZQMNZGHLTTXUEF-UHFFFAOYSA-N	268.301	4.675	0	30	CJAC	
CSc1cc(Br)cc(C(F)F)c1Cl	575676168	NUVSYDNVFZTVDE-UHFFFAOYSA-N	287.556	4.762	0	30	CJAC	
Cc1ccc(-c2noc(-c3ccc(F)cc3Cl)n2)cc1	114171	LBMHYRVIUIPSDL-UHFFFAOYSA-N	288.709	4.505	0	30	CJAC	
CCCCCCc1c(O)cc(CCCCC)cc1O	3643166	GAZJVWPMPITOLB-UHFFFAOYSA-N	264.409	4.953	0	30	CJAC	biogenic
O=C1c2cc(Cl)ccc2-c2c1ccc1ccccc21	139537947	MEGKIGMEJZZEOX-UHFFFAOYSA-N	264.711	4.705	0	30	CJAC	
Cc1c(CC(=O)Nc2ccccc2F)sc2ccccc12	172262	UGJIJVVAXSWITB-UHFFFAOYSA-N	299.370	4.530	0	30	CJAC	
CC(C)O/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl	32131214	NPPXYBKPTKBFMG-ALCCZGGFSA-N	284.397	4.944	0	30	CJAC	
Clc1cc(Br)cc(Cl)c1-n1cccc1	167258	SDFCQLGMGGJMFZ-UHFFFAOYSA-N	290.975	4.547	0	30	CJAC	
Oc1ccc(C2CCC(C3CC3)CC2)cc1Cl	607716797	HSFMEWYFDCVIJS-UHFFFAOYSA-N	250.769	4.729	0	30	CJAC	
CCCCCc1ccc(-c2ccc(C=O)cc2)cc1	39434858	FLJUIHAHXQMQRB-UHFFFAOYSA-N	252.357	4.899	0	30	CJAC	
C[C@H]1CCCC[C@@]1(c1ccccc1)N1CCCCC1	13823951	CBVUKHMVMNBFQP-FUHWJXTLSA-N	257.421	4.578	0	30	CJAC	
Cc1cc(C)c2c(=O)cc(-c3ccccc3Cl)oc2c1	78630	FUWAGCHGOAJELL-UHFFFAOYSA-N	284.742	4.730	0	30	CJAC	
Cc1c(Cl)nc2ccc(Br)cc2c1Cl	606297573	GDCMYYOPUXFEPC-UHFFFAOYSA-N	290.975	4.613	0	30	CJAC	
Fc1cc(F)c2nc(-c3ccccc3)cc(Cl)c2c1	36075683	MSTDLIFRNHDCHX-UHFFFAOYSA-N	275.685	4.833	0	30	CJAC	
Cc1ccc(Sc2ncccc2-n2c(C)ccc2C)cc1	84149	WNGCLYLOROGMRF-UHFFFAOYSA-N	294.423	4.949	0	30	CJAC	
O=C(Nc1ccc(F)cc1)Nc1csc2ccccc12	159401	WMWQSAAUEXJUOS-UHFFFAOYSA-N	286.331	4.684	0	30	CJAC	
CCOP(=O)(OCC)C(F)(F)CC1CCCCC1	1638796	NMDAZSHVIUFTIR-UHFFFAOYSA-N	284.283	4.816	0	30	CJAC	
O=C1c2ccccc2CC[C@H]1Cc1ccc2ccccc2c1	196338389	FAOVIWRUGOBYJP-IBGZPJMESA-N	286.374	4.828	0	30	CJAC	
O=C(/C=C/c1cccs1)Nc1ccc(Cl)c(Cl)c1	74047	XBBHOWKACHOCGE-GQCTYLIASA-N	298.194	4.707	0	30	CJAC	
CN(C)[C@@H](CCc1ccc(Cl)cc1)c1ccccc1	2020766	PQPNFWBVAGASKB-KRWDZBQOSA-N	273.807	4.576	0	30	CJAC	
CC[C@]1(C)C[C@H](c2csc(-c3ccccc3)n2)CCO1	139084653	OXMUWJFNGLFYMK-RHSMWYFYSA-N	287.428	4.873	0	30	CJAC	
O=c1cc(-c2ccccc2)[nH]c2c(Cl)c(Cl)ccc12	32099904	UPWCILADIWIHOE-UHFFFAOYSA-N	290.149	4.502	0	30	CJAC	
Cc1cc(/C=C/C(=O)O)c2c(C)ccc(C(C)C)cc1-2	44201354	MYXGGCXNUTVSIR-BQYQJAHWSA-N	268.356	4.629	0	30	CJAC	
Clc1ccccc1-c1csc(Nc2cccnc2)n1	3045877	HBAUPUFCJUROTK-UHFFFAOYSA-N	287.775	4.602	0	30	CJAC	
CCCCc1cc(CCCC)nc(SCC)c1	32237765	KMVROZQGKUKBCQ-UHFFFAOYSA-N	251.439	4.879	0	30	CJAC	
Cc1csc(Sc2ccccc2)[n+]1Cc1ccccc1	223693628	SIXOTECCEVAFOZ-UHFFFAOYSA-N	298.456	4.544	0	30	CJAC	
O=C(Nc1ccc(Cl)cc1)Nc1ccc2ncccc2c1	171317	SJZCAMJJPKVZOL-UHFFFAOYSA-N	297.745	4.532	0	30	CJAC	
c1ccc(C[C@H](Nc2ccccc2)c2ccco2)cc1	35329589	ITVOYISKZDMZJY-KRWDZBQOSA-N	263.340	4.676	0	30	CJAC	
CN[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21	141758962	MEXOIGUXVRYUOT-VAMGGRTRSA-N	285.475	4.792	0	30	CJAC	
Fc1ccc(Oc2ccnc3cc(Cl)ccc23)cc1	167672	RRNMVVBDVXFTPY-UHFFFAOYSA-N	273.694	4.820	0	30	CJAC	
CC(C)(C)CC(C)(C)c1ccc(OCCCCO)cc1	35650209	UGFYLYJDGQTZSR-UHFFFAOYSA-N	278.436	4.552	0	30	CJAC	
CC(C)(C)[Si](C)(C)n1ccc2cc(Cl)cnc21	198020310	RUZXGFXJPZHVMS-UHFFFAOYSA-N	266.848	4.543	0	30	CJAC	
N#CCCc1ccc2oc(-c3ccc(Cl)cc3)nc2c1	38614529	CZYZYPMEZOLYIW-UHFFFAOYSA-N	282.730	4.604	0	30	CJAC	
CCCCC(C)(c1ccc(O)cc1)c1ccc(O)cc1	38611203	ZQTPHEAGPRFALE-UHFFFAOYSA-N	270.372	4.594	0	30	CJAC	
CCOC(C)(/C=C/[C@@H]1[C@@H](C)CCCC1(C)C)OCC	135986933	HNVHSPIGJIWWQU-TZLBIFBXSA-N	268.441	4.794	0	30	CJAC	
CC(C)(C)OC(=O)N1c2ccccc2[C@H](N=[N+]=[N-])C1(C)C	584883784	ISMOPPQGRXZIPJ-LBPRGKRZSA-N	288.351	4.572	0	30	CJAC	
C/C=C/c1cccc2c(=O)c(C)c(-c3ccccc3)oc12	5132943	FDZILCXQMSTFED-FPYGCLRLSA-N	276.335	4.802	0	30	CJAC	
CC[C@@H](Sc1ccccc1)c1ccc(OC)cc1	5337466	VAOHUBSIMCYUFT-MRXNPFEDSA-N	258.386	4.939	0	30	CJAC	
Cc1c(C)c(C)c(CSc2ccccn2)c(C)c1C	137550	XWRIFZCNQMSVHH-UHFFFAOYSA-N	271.429	4.916	0	30	CJAC	
S=c1[nH]c(-c2ccc(Cl)cc2)cn1-c1ccccc1	407716	KSZAYFVWADABKM-UHFFFAOYSA-N	286.787	4.855	0	30	CJAC	
CCCCC[C@H](/C=C/n1ccnc1)OCc1ccccc1	13209374	YPIURPNVKACZQH-IYPOZPNPSA-N	284.403	4.520	0	30	CJAC	in-man
Clc1ccc(Cl)c(C(Cl)(Cl)Cl)c1	2243077	GSRCWOBJTVTICJ-UHFFFAOYSA-N	264.366	4.820	0	30	CJAC	
CC(=O)c1sc(SC(C)C)c2c1CC(C)(C)CC2=O	4349589	TWGNRYXCQAXHQC-UHFFFAOYSA-N	296.457	4.606	0	30	CJAC	
Cc1ccccc1-n1c(C)nc2ccc(F)cc2c1=S	3629650	DXIURKAPNGXEMZ-UHFFFAOYSA-N	284.359	4.511	0	30	CJAC	
O=C(OCc1ccco1)c1sc2sccc2c1Cl	109062	PTLYUHVRUNOHCI-UHFFFAOYSA-N	298.772	4.566	0	30	CJAC	
Cc1cc(Br)c2cc(Cl)cc(Cl)c2n1	32099882	QRFLDZYRQUCSOJ-UHFFFAOYSA-N	290.975	4.613	0	30	CJAC	
CCCCCC(=O)OC1CCC(CC(C)C)CC1	44710211	VEYKUZNBICFYCJ-UHFFFAOYSA-N	254.414	4.715	0	30	CJAC	
Cc1c(C)c(C)c(CN2CCCC[C@H]2C)c(C)c1C	4322050	IBRLIOWTTKEVPB-GFCCVEGCSA-N	259.437	4.603	0	30	CJAC	
Fc1cccc(NC(=S)Nc2ccc3ccccc3c2)c1	98703	QGQBQHSATDGGAV-UHFFFAOYSA-N	296.370	4.788	0	30	CJAC	
O=c1cc(-c2ccccc2)[nH]c2cc(Cl)cc(Cl)c12	5647144	ADDCHPPUBPELLX-UHFFFAOYSA-N	290.149	4.502	0	30	CJAC	
Oc1ccc(-c2ccccc2)c(Cc2ccccc2)c1	38642581	RVZWRZSXBTVZIE-UHFFFAOYSA-N	260.336	4.650	0	30	CJAC	
CC[C@@]1(C)C[C@H](c2csc(-c3ccccc3)n2)CCO1	139084764	OXMUWJFNGLFYMK-PBHICJAKSA-N	287.428	4.873	0	30	CJAC	
CN(C)[C@H](CCc1ccc(Cl)cc1)c1ccccc1	2020767	PQPNFWBVAGASKB-QGZVFWFLSA-N	273.807	4.576	0	30	CJAC	
C(=C/c1cnc(/C=C/c2ccccc2)cn1)\c1ccccc1	34018611	MUIGGPOKWXIDNO-PHEQNACWSA-N	284.362	4.817	0	30	CJAC	
Fc1ccc(Sc2cccc(Br)c2)cc1	144306923	ZDNDOIAKIRCLEW-UHFFFAOYSA-N	283.165	4.739	0	30	CJAC	
COCC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C	38648134	LXWCVAXEJGDEHC-KCYZZUKISA-N	252.442	4.902	0	30	CJAC	
CC(=O)OCc1ccc2ccccc2c1-c1ccccc1	44138788	CMDBFDGUCRQBQA-UHFFFAOYSA-N	276.335	4.570	0	30	CJAC	
O=C(Cc1cccc(-c2ccccc2)c1)Nc1ccccc1	40435139	OMAMRZVUWSNOSV-UHFFFAOYSA-N	287.362	4.535	0	30	CJAC	
Fc1cccc(Cl)c1C=Cc1nc2ccccc2o1	2265239481	JRZWWRHFNSBAMY-UHFFFAOYSA-N	273.694	4.791	0	30	CJAC	
Cc1ccnc2ccc(Cc3ccc4nccc(C)c4c3)cc12	2265356055	AXRQTDVAZVPEPA-UHFFFAOYSA-N	298.389	4.991	0	30	CJAC	
CC(=O)c1sc2sc(Br)c(C)c2c1C	126009	MDGKBUMUMZNLBO-UHFFFAOYSA-N	289.219	4.545	0	30	CJAC	
CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C1CCCCC1	155271	FZRUWFMFUJBURS-UHFFFAOYSA-N	288.435	4.781	0	30	CJAC	
FCCCCCCCOCCCCCCCF	204984191	LNXFDMDLHNYONF-UHFFFAOYSA-N	250.373	4.843	0	30	CJAC	
CC(C)(C)c1csc(Cc2ccccc2Cl)n1	167707	PPIPJDKQPFSGKL-UHFFFAOYSA-N	265.809	4.685	0	30	CJAC	
Cc1cc([C@@H]2CCC[C@@H](c3ccc(N)c(C)c3)C2)ccc1N	38632964	MPLRYIUJAPRXEC-HZPDHXFCSA-N	294.442	4.909	0	30	CJAC	
CCC(CC)C(=O)OC/C=C(\C)CCC=C(C)C	33839271	PFVYLGTZGQUUOT-SDNWHVSQSA-N	252.398	4.659	0	30	CJAC	
Cc1ccc2sc3nc(-c4ccccc4)cn3c2c1C	40964533	MKNQXUIPYSTLKS-UHFFFAOYSA-N	278.380	4.833	0	30	CJAC	
CCCCCC(=O)Nc1ccc(Cl)c(Cl)c1	2036072	UHNACMYDEPKBKS-UHFFFAOYSA-N	260.164	4.512	0	30	CJAC	
C[C@H]1CNC[C@@](C)(C2CCCCCCCCCCC2)O1	138388477	KJNGWXNQPXKLLN-WMZOPIPTSA-N	281.484	4.674	0	30	CJAC	
C[C@@H](Nc1ccccc1)c1ccc(Br)cc1	19879288	DNEGKEWHRNTRDM-LLVKDONJSA-N	276.177	4.622	0	30	CJAC	
Cc1cc(Oc2ccc(Cl)cc2)c2ccccc2n1	167636	ADVCYMHBHCSXHA-UHFFFAOYSA-N	269.731	4.989	0	30	CJAC	
C[C@H](C(=O)O)c1ccc(C2CCCCC2)c(Cl)c1	3650847	ZJHLDHTYKGIXJG-JTQLQIEISA-N	266.768	4.576	0	30	CJAC	
CCCCCC[C@@H]1CC[C@H](O)[C@H]1CCCCCCC(=O)O	36451514	NMAOJFAMEOVURT-IKGGRYGDSA-N	298.467	4.769	0	30	CJAC	in-man
O=C(O)c1c(-c2ccccc2)cccc1-c1ccccc1	21991475	UKJFDHQIVVKJTE-UHFFFAOYSA-N	274.319	4.719	0	30	CJAC	
Cc1ccc(SC(=O)N/C=C/c2ccsc2)cc1	81774	XNFHGGYOLBJZLW-SOFGYWHQSA-N	275.398	4.529	0	30	CJAC	
O=C1c2ccccc2CC[C@H]1c1ccc(Cl)c(Cl)c1	114642971	KVRLTPTTWHLTED-ZDUSSCGKSA-N	291.177	4.906	0	30	CJAC	
CC[C@@](C)(CCCC(C)C)C[C@H](C)CC(=O)OC	140226302	LSSRSNGQFHSITR-ZBFHGGJFSA-N	256.430	4.818	0	30	CJAC	
C[C@@H]1CC[C@@H](CCC[C@H](O)c2ccccc2)C1(C)C	38637605	RRRMRASQZQTKRU-OIISXLGYSA-N	260.421	4.963	0	30	CJAC	
Cc1c(Cl)cccc1NC(=S)N1[C@@H](C)CCC[C@H]1C	17747863	CAKMXMHXKCMRDG-PHIMTYICSA-N	296.867	4.608	0	30	CJAC	
CC(=O)[C@@H]1C(C)(C)C=C(OCCC(C)C)CC1(C)C	5441115	UCXHCWOVLRUIMX-OAHLLOKOSA-N	266.425	4.594	0	30	CJAC	
Cc1ccc(C(C)(C)C)c(Oc2ccccc2N)c1	5419767	XOQCIBMHBHDBQP-UHFFFAOYSA-N	255.361	4.667	0	30	CJAC	
COc1ccc([C@@H](OC)c2ccc(Cl)cc2Cl)cc1	2265362215	IHAZHUCZUZWRBW-OAHLLOKOSA-N	297.181	4.738	0	30	CJAC	
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](F)C2=O	3778181	VHZXNQKVFDBFIK-NBBHSKLNSA-N	290.422	4.856	0	30	CJAC	biogenic,investigational
CCCCC/C=C\C=C\C(=O)OCCCCCC	33953795	MWPHACRHOHYYNT-HSINTONASA-N	252.398	4.803	0	30	CJAC	
CC(C)COC(=O)[C@@]1(C)CCC2=C(C1)C(C)(C)CCC2	38648032	QWLXSPZLVCBDHM-SFHVURJKSA-N	278.436	4.883	0	30	CJAC	
CCOC(=O)C[C@@H]1[C@H](C)CC[C@H]2C(C)(C)CCC[C@]21C	606507034	PWHGVWUKASOUNS-BSXFFOKHSA-N	280.452	4.818	0	30	CJAC	
CC[C@H](c1ccc(O)c(F)c1)[C@H](C)c1ccc(O)c(F)c1	1999260	RDVXUHOSYIBGBT-MFKMUULPSA-N	292.325	4.673	0	30	CJAC	in-man
C[C@H]1CO[C@](C)(c2ccc3c(c2)C(C)(C)CCC3(C)C)O1	33650100	JEPWTUCYPWOCQV-DJJJIMSYSA-N	288.431	4.644	0	30	CJAC	
CC(C)(C)c1ccc([C@@H](N)c2ccc(Cl)cc2)cc1	20563492	OFZCSAOUCRTSFC-MRXNPFEDSA-N	273.807	4.686	0	30	CJAC	
CN(C)CCC[C@@H]1Sc2ccccc2Oc2ccccc21	2021872	JOCYBRWMQPUNJJ-KRWDZBQOSA-N	299.439	4.968	0	30	CJAC	
Cc1ccc(C)c(NC(=S)Nc2c(C)cccc2C)c1	98510	ITIROEBUQUCNFY-UHFFFAOYSA-N	284.428	4.729	0	30	CJAC	
c1ccc2c(c1)N[C@@H](c1ccc3ccccc3n1)n1cccc1-2	158240	BDMILVSOBBPCLH-HXUWFJFHSA-N	297.361	4.676	0	30	CJAC	
C=CC(=O)NCCCCCCCCCCCC(C)C	98089907	RLTGYJWSBKLUHB-UHFFFAOYSA-N	267.457	4.846	0	30	CJAC	
CCCCCC[n+]1ccccc1/C=C\c1cccs1	4697257	CKYDOXNIOPTETN-QXMHVHEDSA-N	272.437	4.786	0	30	CJAC	
Cc1cc(C(F)(F)F)nn1-c1c(Cl)cccc1Cl	224253498	NWUYLXHJUQWDTG-UHFFFAOYSA-N	295.091	4.506	0	30	CJAC	
Cc1cc(CSc2cc(C)c(Cl)cc2C)no1	118888	NQWMDTMGNBWANO-UHFFFAOYSA-N	267.781	4.546	0	30	CJAC	
C[C@H]1C[C@@H]([C@@H]2CCC(=O)[C@H](C)C2)[C@@H](C)[C@@H]2CCC[C@@H]12	256083118	HESUAYWGYLKVEU-DRGPRHNLSA-N	262.437	4.700	0	30	CJAC	
CC(C)Cc1cc(CC(C)C)c(O)c(CC(C)C)c1	5441994	YEBYLKSGBARIJJ-UHFFFAOYSA-N	262.437	4.988	0	30	CJAC	
Cc1ccc(NN=CC2=C(Cl)c3ccccc3CC2)cc1	254701950	KUNOYJCCDNMPPM-UHFFFAOYSA-N	296.801	4.989	0	30	CJAC	
Cc1cccc(-c2noc(-c3ccc(F)cc3Cl)n2)c1	114256	LGZUQRWVVJASLH-UHFFFAOYSA-N	288.709	4.505	0	30	CJAC	
C(\CN1CCCC1)=C(/c1ccccc1)C1CCCCC1	33610994	DVFGBQQDGZCLQH-UYRXBGFRSA-N	269.432	4.746	0	30	CJAC	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@H]12	1696636	KRVXMNNRSSQZJP-NXLDWJNLSA-N	274.448	4.556	0	30	CJAC	biogenic
CN1/C(=C2\Sc3ccccc3N2C)Sc2ccccc21	100141140	JEEADTZIVQECKP-FOCLMDBBSA-N	298.436	4.597	0	30	CJAC	
CCCCCC(=O)O[C@@H]1C[C@H](C(C)C)CC[C@H]1C	238790847	JHLVBWODDKBELH-RBSFLKMASA-N	254.414	4.571	0	30	CJAC	
CCCc1cc(Cl)c2cc(Br)cc(C)c2n1	36075730	GNWGWBKRDSACEN-UHFFFAOYSA-N	298.611	4.912	0	30	CJAC	
COc1ccc(-c2cn3c(n2)sc2cccc(C)c23)cc1	40964509	AHULJWVPZVFEHN-UHFFFAOYSA-N	294.379	4.533	0	30	CJAC	
CC(C)OC(=O)Nc1ccc2c(c1)CCC1=C(CCC=C1)N2	2265362227	MOOJBIJEYYSXEK-UHFFFAOYSA-N	298.386	4.606	0	30	CJAC	
CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(C)C	97472502	MMWHJSBSKFLYSN-UHFFFAOYSA-N	276.424	4.853	0	30	CJAC	
CCCCCC[C@H]1CC[C@@H](O)[C@@H]1CCCCCCC(=O)O	3812852	NMAOJFAMEOVURT-GVDBMIGSSA-N	298.467	4.769	0	30	CJAC	in-man
CCOC(C)(/C=C/[C@H]1[C@@H](C)CCCC1(C)C)OCC	135986971	HNVHSPIGJIWWQU-CYAURGIBSA-N	268.441	4.794	0	30	CJAC	
ON=Cc1ccccc1Oc1ccc(Cl)cc1Cl	254733127	PUMBKKHLYSHBMV-UHFFFAOYSA-N	282.126	4.594	0	30	CJAC	
O=C(/C=C/c1cc(Cl)ccc1O)c1ccc(Cl)cc1	38171702	FDICQHLLNKLPEY-XVNBXDOJSA-N	293.149	4.595	0	30	CJAC	
O=C(N/C=C/c1ccsc1)Sc1ccc(Cl)cc1	81765	MPQBXTIXOPZIAQ-FNORWQNLSA-N	295.816	4.874	0	30	CJAC	
CCOC(=O)C[C@@H]1[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C	38648142	PWHGVWUKASOUNS-ZXFNITATSA-N	280.452	4.818	0	30	CJAC	
CC(C)(C)c1ccc(C(=O)Nc2cc(F)ccc2F)s1	111999	CMBNHQWRJHWYIJ-UHFFFAOYSA-N	295.354	4.576	0	30	CJAC	
Cc1ccc(Cc2nc(-c3ccccc3)cs2)cc1	144857	VCXAOHQRVRPHBR-UHFFFAOYSA-N	265.381	4.709	0	30	CJAC	
COc1ccc(-c2nc3cc(Cl)ccc3s2)cc1	95935694	WWTPXFOVXNWHQY-UHFFFAOYSA-N	275.760	4.625	0	30	CJAC	
CCCCP(=O)(CCCC)N(C(C)C)C(C)C	5514456	CETXIFFYLYWMLI-UHFFFAOYSA-N	261.390	4.984	0	30	CJAC	
CCCCOC(CC)(OCCCC)OCCCC	5821432	BQIKKNNMJKMBEQ-UHFFFAOYSA-N	260.418	4.500	0	30	CJAC	
FC(F)(F)c1ccc2cc(-c3ccc(Cl)cc3)nn2c1	257350913	AXYORJDHRBMKHN-UHFFFAOYSA-N	296.679	4.674	0	30	CJAC	
O=C1O[C@@H]2CCCCCCCCCCCCC[C@H]12	20231265	CBDACFVQPFMYLZ-LSDHHAIUSA-N	252.398	4.613	0	30	CJAC	
Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)cc34)c2c1	90558451	BEBUKYWOUXBVEE-UHFFFAOYSA-N	282.293	4.518	0	30	CJAC	
CC(C)[C@@H]1CCCC[C@@H]1N[C@H]1CCCC[C@@H]1C(C)C	238853794	LDFZMJRVNWWMIX-MHORFTMASA-N	265.485	5.006	0	30	CJAC	
CC1(C)Oc2cc(O)c(Cl)cc2C2=C1CCCC2	5447695	HVPGANLUVNQMME-UHFFFAOYSA-N	264.752	4.544	0	30	CJAC	
Cc1nc(-c2nc(-c3ccc(Cl)s3)cs2)cs1	117800	FVQYXOHEUNXEKT-UHFFFAOYSA-N	298.845	4.957	0	30	CJAC	
Clc1cccc2sc(Oc3ccccc3)nc12	33506469	NKVPWNHIBCRAPO-UHFFFAOYSA-N	261.733	4.742	0	30	CJAC	
Cc1csc(C(=O)Nc2ccc(Cl)cc2Cl)c1	82438	XZQLOVAGPYJXMW-UHFFFAOYSA-N	286.183	4.616	0	30	CJAC	
CCC[Sn](CC)(CCC)CCC	195765208	WKSOWQFLFIHTDO-UHFFFAOYSA-N	277.040	4.685	0	30	CJAC	
CC(C)c1ccc([C@H]2CC(=O)Nc3ccccc3S2)cc1	172426	HNDROIBUHOUFFU-QGZVFWFLSA-N	297.423	4.986	0	30	CJAC	
Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1C	30678504	SCAKFOLRXYZMKG-UHFFFAOYSA-N	279.339	4.537	0	30	CJAC	
C[C@H]1CO[C@@](C)(c2ccc3c(c2)C(C)(C)CCC3(C)C)O1	33650098	JEPWTUCYPWOCQV-ORAYPTAESA-N	288.431	4.644	0	30	CJAC	
N[C@@H](Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1	38129315	BAKARRWGWWXWKN-AWEZNQCLSA-N	299.723	4.601	0	30	CJAC	
C[C@H]1C(Cl)(Cl)C1(c1ccccc1)c1ccccc1	49942674	JCBREOWKKGFJNW-GFCCVEGCSA-N	277.194	4.796	0	30	CJAC	
c1ccc(C[C@@H](Nc2ccccc2)c2ccco2)cc1	35329596	ITVOYISKZDMZJY-QGZVFWFLSA-N	263.340	4.676	0	30	CJAC	
O=C(Nc1ccccc1)Nc1csc2ccccc12	154189	GATLMZLWFIXMKR-UHFFFAOYSA-N	268.341	4.545	0	30	CJAC	
Clc1nc(-c2cccc(Cl)c2Cl)cs1	228896520	NMGTZAHKEBFTTQ-UHFFFAOYSA-N	264.564	4.770	0	30	CJAC	
c1ccc(OCc2ccccc2COc2ccccc2)cc1	38316304	JTWBMEAENZGSOQ-UHFFFAOYSA-N	290.362	4.845	0	30	CJAC	
CC[C@H](c1ccc(O)c(F)c1)[C@@H](C)c1ccc(O)c(F)c1	1999259	RDVXUHOSYIBGBT-GWCFXTLKSA-N	292.325	4.673	0	30	CJAC	in-man
CC1(C)[C@@H]2C[C@@H]1CC=C2CCOC(=O)/C=C/c1ccccc1	111870102	STMQAGGBZBGMNQ-JQJPNHIOSA-N	296.410	4.626	0	30	CJAC	
CCOP(=O)(Cc1ccc(Cl)c(Cl)c1)OCC	5859484	YLRGYDLFTIIAOG-UHFFFAOYSA-N	297.118	4.760	0	30	CJAC	
Fc1cccc(Cl)c1/C=C/c1cnc2ccccc2n1	4323403	CXHPHRDFVBQLLC-CMDGGOBGSA-N	284.721	4.593	0	30	CJAC	
CCC/C(=C\C[C@@H]1CC=C(C)C1(C)C)COC(C)=O	141936997	FFFXWLJHHCOJRG-LRQZKABGSA-N	264.409	4.659	0	30	CJAC	
O=C(Nc1ccccc1)Sc1ccccc1Cl	79714	MWUINZBPVBDPDN-UHFFFAOYSA-N	263.749	4.664	0	30	CJAC	
S=c1nc(-c2ccc(-c3cccs3)s2)cc[nH]1	108270	XPCGHTNADFMSIE-UHFFFAOYSA-N	276.411	4.596	0	30	CJAC	
CC[C@@]1(C)CC(C)(C)c2cc3c(cc21)[C@H](C)COC3	38634482	QHYRRSDBBBZQKI-XIKOKIGWSA-N	258.405	4.669	0	30	CJAC	
CC(=O)O/C(C)=C(\C)CC1=C(C)CCCC1(C)C	38634205	VZQBEMXDOBQTEV-OUKQBFOZSA-N	250.382	4.760	0	30	CJAC	
CC(C)CCc1ccc(Oc2ccccc2N)cc1	38611847	HHKMQCXXNDCKGE-UHFFFAOYSA-N	255.361	4.650	0	30	CJAC	
CC[C@@H](c1ccc(O)c(F)c1)[C@@H](C)c1ccc(O)c(F)c1	1999258	RDVXUHOSYIBGBT-GXFFZTMASA-N	292.325	4.673	0	30	CJAC	in-man
CCCCCC[C@@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O	5341497	NMAOJFAMEOVURT-ZACQAIPSSA-N	298.467	4.769	0	30	CJAC	in-man
Brc1ccc(-c2cncc3ccccc23)cc1	114944236	APGBBICLBGVZCI-UHFFFAOYSA-N	284.156	4.664	0	30	CJAC	
O=C(/C=C/c1cccs1)Nc1cccc(Cl)c1Cl	74061	PBUQLLFEHPLSNL-VOTSOKGWSA-N	298.194	4.707	0	30	CJAC	
CC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	111022	ALCRSBKWYITUTI-UHFFFAOYSA-N	288.652	4.821	0	30	CJAC	
CCCCCCc1ccc(CCCCC(=O)O)cc1	71424856	IOKQOWPHCJWXOV-UHFFFAOYSA-N	262.393	4.607	0	30	CJAC	
Cc1c(-c2ccccc2)c2cc(Cl)cc3c2n1CCC3=O	33756408	CJEXWALOMHVSEM-UHFFFAOYSA-N	295.769	4.857	0	30	CJAC	
O=C1c2ccccc2-c2cccc3ccc(Cl)c1c23	145042966	YOGQTQICABWACH-UHFFFAOYSA-N	264.711	4.705	0	30	CJAC	
CCOc1ccc2nc(-c3ccccc3)cc(Cl)c2c1	36075408	MVYUKOCECHDADL-UHFFFAOYSA-N	283.758	4.954	0	30	CJAC	
C[C@@H]1CCCC[C@@]1(c1ccccc1)N1CCCCC1	13823955	CBVUKHMVMNBFQP-SJLPKXTDSA-N	257.421	4.578	0	30	CJAC	
c1ccc2c(c1)C1c3ccccc3C2c2cscc21	149716750	GFAFZYPBTKDJBD-UHFFFAOYSA-N	260.361	4.735	0	30	CJAC	
CCCc1cc(Cl)c2cc(C)cc(Br)c2n1	36075742	IPNLJAZJDJTDGM-UHFFFAOYSA-N	298.611	4.912	0	30	CJAC	
C1=Cc2ccccc2N2C[C@@H](c3ccc4ccccc4c3)N=C12	100254694	HMGFIQMSIOMJMC-IBGZPJMESA-N	296.373	4.826	0	30	CJAC	
CCCCC/C=C\CCC/C=C/CCOC(C)=O	14722259	WWXVCCMNRBSSKV-LQZWXTFHSA-N	252.398	4.803	0	30	CJAC	in-vitro
Cc1ccc(CSc2ncccc2C(F)(F)F)cc1	123075	MNHHBUDGPFASES-UHFFFAOYSA-N	283.318	4.701	0	30	CJAC	
Cc1cc(Cc2cc(C)c(O)c(Cl)c2)cc(Cl)c1O	6069990	BDJIGDUAAKRYNC-UHFFFAOYSA-N	297.181	4.612	0	30	CJAC	
CC[C@](C)(CO)CCCCCCCC[C@@](C)(CC)CO	33886518	TYLRFGPJTUPMPD-HDICACEKSA-N	286.500	4.924	0	30	CJAC	
Clc1cc(C2CC2)nc2c(Br)cccc12	71008816	BMEBGUZGAJXWKL-UHFFFAOYSA-N	282.568	4.528	0	30	CJAC	in-vitro
O[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	33609290	JAIFCNUSJBEKTO-DOMZBBRYSA-N	279.166	4.562	0	30	CJAC	
C=C1c2ccccc2C(=O)N1c1cc(Cl)cc(Cl)c1	104483	HSZRTHYQKIXHJX-UHFFFAOYSA-N	290.149	4.625	0	30	CJAC	
CC(=NNc1ccccc1)c1ccc2ccccc2c1	254383654	FMLSEYCZCCRUHX-UHFFFAOYSA-N	260.340	4.676	0	30	CJAC	
CCCC1CCC(c2cc(F)c(C#N)c(F)c2)CC1	44137161	KTBIKJACWUFHMI-UHFFFAOYSA-N	263.331	4.910	0	30	CJAC	
CCN(CC)c1ccc2c(c1)-c1cc(C)cc(C)c1C2	5139480	RIZOSLSFFFSXDV-UHFFFAOYSA-N	265.400	4.721	0	30	CJAC	
CCOC(=O)CCCCCCCCCc1ccccc1	14651544	MCHBMLAAPKVHBG-UHFFFAOYSA-N	276.420	4.913	0	30	CJAC	
Cc1ccccc1-c1nc(S)c2c(Cl)cccc2n1	328579516	NAQARKXKWOSFHI-UHFFFAOYSA-N	286.787	4.547	0	30	CJAC	
CC(C)c1ccc(C[C@H](C)[C@H]2O[C@H](C)CC(C)(C)O2)cc1	38648434	HMBQDSPREBNWHZ-DAYGRLMNSA-N	290.447	4.919	0	30	CJAC	
CC[C@](C)(CCCC(C)C)C[C@@H](C)CC(=O)OC	140226154	LSSRSNGQFHSITR-GOEBONIOSA-N	256.430	4.818	0	30	CJAC	
S=c1oc2ccc(Cl)cc2n1Cc1ccccc1	74723	BWKYIWAYKKWZRS-UHFFFAOYSA-N	275.760	4.665	0	30	CJAC	
COc1cccc2c1[nH]c1c3c(c(C)cc12)OC(C)(C)C=C3	15257189	QCPVEYRGEWSJPF-UHFFFAOYSA-N	293.366	4.822	0	30	CJAC	
Cc1cc(CCC(=O)O)c2c(C)ccc(C(C)C)cc1-2	32238350	LSXYBKRCYYVNNW-UHFFFAOYSA-N	270.372	4.549	0	30	CJAC	
Cc1c(C)c(C)c(CN2CCCC[C@@H]2C)c(C)c1C	4322049	IBRLIOWTTKEVPB-LBPRGKRZSA-N	259.437	4.603	0	30	CJAC	
CC(C)c1ccc(C[C@@H](C)[C@H]2O[C@H](C)CC(C)(C)O2)cc1	255976703	HMBQDSPREBNWHZ-RKVPGOIHSA-N	290.447	4.919	0	30	CJAC	
O=C(O)CCCc1ccc2c(c1)-c1cccc3cccc-2c13	5846122	XBGXOGIDGYOHQA-UHFFFAOYSA-N	288.346	4.895	0	30	CJAC	
Clc1ccc(OC(=Cc2ccccc2)c2ccno2)cc1	2265276394	IYEHOGDFUSXAKV-UHFFFAOYSA-N	297.741	4.905	0	30	CJAC	
O=C(c1ccc(-c2ccccc2F)cc1)N1CCCCCC1	111281	SKRXBEKIMIJPNG-UHFFFAOYSA-N	297.373	4.509	0	30	CJAC	
c1ccc2c(Sc3ncnc4sccc34)cccc2c1	115996	WBINAFKDIAILPX-UHFFFAOYSA-N	294.404	4.996	0	30	CJAC	
Fc1ccc2c(-c3ccc(C(F)(F)F)cc3)noc2c1	72232998	XEPZLGQZGCBSRE-UHFFFAOYSA-N	281.208	4.653	0	30	CJAC	
CCCCC1CCC([C@H]2CC[C@H](C(=O)O)CC2)CC1	245224531	XYKCCZSKCZRZST-QJKUTOJQSA-N	266.425	4.874	0	30	CJAC	
c1ccc(C2c3ccccc3Nc3ccccc32)cc1	6574942	SIRJGOXQWBRPMK-UHFFFAOYSA-N	257.336	4.924	0	30	CJAC	
O=c1cc(-c2ccccc2)[nH]c2c(Cl)cc(Cl)cc12	32099903	QYXNBKMHCCIJKY-UHFFFAOYSA-N	290.149	4.502	0	30	CJAC	
Fc1c(Br)cc(C(F)(F)F)cc1C(F)F	575690098	WMBKABLCZYUDDA-UHFFFAOYSA-N	293.004	4.545	0	30	CJAC	
CCOC(C)(/C=C/[C@@H]1[C@H](C)CCCC1(C)C)OCC	38652276	HNVHSPIGJIWWQU-MLOLEURXSA-N	268.441	4.794	0	30	CJAC	
O=c1cc(-c2ccccc2)oc2cc(Cl)cc(Cl)c12	173748	HIIAJJVUZHDFNI-UHFFFAOYSA-N	291.133	4.767	0	30	CJAC	
CC(C)N(C(=O)c1ccc(-c2ccccc2F)cc1)C(C)C	1043883	ZRFOIVDJNCJDKE-UHFFFAOYSA-N	299.389	4.752	0	30	CJAC	
C[C@]12CC[C@@H]3[C@@H]4CCCC=C4CC[C@H]3[C@@H]1CCC2=O	13467073	OLYAEHZZXXLNQQ-JLOCXQCDSA-N	258.405	4.518	0	30	CJAC	
CSc1cccc(Nc2nc(C(C)(C)C)cs2)c1	167480	MLCLYDROMFPFSO-UHFFFAOYSA-N	278.446	4.906	0	30	CJAC	
Cc1cc(Oc2ccc(C)c(C)c2)c2ccccc2n1	167665	IZXPAMHZAGMKJQ-UHFFFAOYSA-N	263.340	4.952	0	30	CJAC	
CCCCC[C@@H](/C=C/n1ccnc1)OCc1ccccc1	1999481	YPIURPNVKACZQH-YLZCUGDYSA-N	284.403	4.520	0	30	CJAC	in-man
Clc1cc(-c2cccc(Cl)c2Cl)ccn1	84610577	LASUGSXJZOKGCX-UHFFFAOYSA-N	258.535	4.709	0	30	CJAC	
CCN(CC)C[C@H]1CC2c3ccccc3C1c1ccccc12	3634470	GIKVOAWVDHABHQ-TVRCVXMWSA-N	291.438	4.626	0	30	CJAC	
O=C1Cc2ccccc2N(Cc2ccccc2)c2ccccc21	22050536	HPCYLTILMWPHLP-UHFFFAOYSA-N	299.373	4.764	0	30	CJAC	in-vitro
Cc1cc(Br)c2ccc(Cl)c(Cl)c2n1	32099883	QDHVQUUNDXXKDB-UHFFFAOYSA-N	290.975	4.613	0	30	CJAC	
CCCCCC[C@@H]1CC[C@@H](O)[C@@H]1CCCCCCC(=O)O	5341500	NMAOJFAMEOVURT-BRWVUGGUSA-N	298.467	4.769	0	30	CJAC	in-man
O=C(O)c1ccccc1Sc1cccc(C(F)(F)F)c1	161509	JFNWLZMHYFDRNE-UHFFFAOYSA-N	298.285	4.555	0	30	CJAC	
FC(F)(F)c1cccc2c(Cl)nc(Cl)cc12	2265384978	MPAOLEPHGJECBD-UHFFFAOYSA-N	266.049	4.560	0	30	CJAC	
Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1	91554	YCEHGOOMRABZMB-UHFFFAOYSA-N	294.181	4.863	0	30	CJAC	
CCc1cc2ccc(Br)c(C)c2nc1Cl	232223433	HVNCNFGVCAQEFI-UHFFFAOYSA-N	284.584	4.522	0	30	CJAC	
Fc1ccc2nc(-c3ccc(Cl)c(Cl)c3)cnc2c1	90703	PWLAVDVCLYZUHC-UHFFFAOYSA-N	293.128	4.743	0	30	CJAC	
CC(C)C[C@@H](c1ccccc1)[C@H](O)c1ccccc1	1041063	YKHHRJWMRFJNDP-ZWKOTPCHSA-N	254.373	4.550	0	30	CJAC	
CC1(C)CC(C)(C)c2c1cc(Cl)c(O)c2Cl	33611096	FTHYZVZUNYOUGQ-UHFFFAOYSA-N	259.176	4.658	0	30	CJAC	
FC(F)(F)c1cnc(C=Cc2cccs2)c(Cl)c1	2265279011	UQOASZSHIOFVSF-UHFFFAOYSA-N	289.709	4.986	0	30	CJAC	
Cc1cccc2c(Cl)cc(-c3ccccc3)nc12	36075405	QDOISYCRPVREIV-UHFFFAOYSA-N	253.732	4.864	0	30	CJAC	
FC(F)(F)c1cc2cc(Cl)ccc2c(Cl)n1	720545586	CECDSENOTXMRFY-UHFFFAOYSA-N	266.049	4.560	0	30	CJAC	
Cc1cccc2cc(-c3ccccc3)c(Cl)nc12	20270976	KQGMUTUDGACDQP-UHFFFAOYSA-N	253.732	4.864	0	30	CJAC	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@H]12	44960185	KRVXMNNRSSQZJP-CYAHPCQSSA-N	274.448	4.556	0	30	CJAC	
CCC[C@@]1(c2cccc(Cc3ccccc3)c2)CCN(C)C1	33864696	BFTPOVVJQRKWIE-OAQYLSRUSA-N	293.454	4.651	0	30	CJAC	
O=C(O)[C@@H](CC1CCCC1)c1ccc(Cl)c(Cl)c1	2599100	FJSODZKQLZQDHD-NSHDSACASA-N	287.186	4.742	0	30	CJAC	
CC/C=C\C=C/CCCCCCCCOC(C)=O	31333928	RFEQLTBBKNKGGJ-RZSVFLSASA-N	252.398	4.803	0	30	CJAC	
C[C@H]1C[C@@H]([C@@H]2CCC(=O)[C@H](C)C2)[C@H](C)[C@H]2CCC[C@@H]12	256083117	HESUAYWGYLKVEU-DMOXCDTESA-N	262.437	4.700	0	30	CJAC	
CCN(CC)C[C@@H]1CC2c3ccccc3C1c1ccccc12	3634471	GIKVOAWVDHABHQ-VUZGARFFSA-N	291.438	4.626	0	30	CJAC	
Nc1cc(-c2ccccc2)nc2cc(C(F)(F)F)ccc12	36075471	JMVHDZBTLHEEEO-UHFFFAOYSA-N	288.272	4.503	0	30	CJAC	
CC(C)(C)c1cccc([C@H](N)c2ccc(Cl)cc2)c1	691656995	ZQNZXNAWFMTGBG-MRXNPFEDSA-N	273.807	4.686	0	30	CJAC	
Cc1c(C(C)(C)C)ccc(O)c1Oc1ccccc1	90712775	BVFPQCUMPQVLCU-UHFFFAOYSA-N	256.345	4.790	0	30	CJAC	
CC(C)(C)c1ccc([C@H](N)c2ccc(Cl)cc2)cc1	20563494	OFZCSAOUCRTSFC-INIZCTEOSA-N	273.807	4.686	0	30	CJAC	
Fc1ccc2sc(-c3cccc(Cl)c3)nc2c1	257351034	BTJSLBREIAEDMT-UHFFFAOYSA-N	263.724	4.756	0	30	CJAC	
O=C(Nc1ccc(F)cc1)Nc1cc2ccccc2s1	147591	FTBAYYFEKPVZAI-UHFFFAOYSA-N	286.331	4.684	0	30	CJAC	
c1csc([C@@H]2C[C@]3(CS2)Nc2ccccc2S3)c1	156358	GEXNMTQSOSRDCU-KBPBESRZSA-N	291.466	4.840	0	30	CJAC	
CC(C)c1ccc([C@@H]2CC(=O)Nc3ccccc3S2)cc1	172427	HNDROIBUHOUFFU-KRWDZBQOSA-N	297.423	4.986	0	30	CJAC	
CSc1ccc(OCOc2ccc(SC)cc2)cc1	167889	LIWUMZLUXUBABW-UHFFFAOYSA-N	292.425	4.546	0	30	CJAC	
CCCC[C@H](CC)C(=O)OCCCCCC(C)C	5822046	ARKBMHLACAUIQS-HNNXBMFYSA-N	256.430	4.962	0	30	CJAC	
C[C@H](Nc1ccccc1)c1ccccc1Br	19879349	CMLVNXRFNHLJFQ-NSHDSACASA-N	276.177	4.622	0	30	CJAC	
ClC(Cl)(Cl)C(Cl)(Cl)Oc1ccccc1	32267141	LZVRSDIVGLNTPN-UHFFFAOYSA-N	294.392	4.567	0	30	CJAC	
C[C@H]1CCc2c(sc3ncnc(Oc4ccccc4)c23)C1	3568446	GFRAEZQBOKTFSC-NSHDSACASA-N	296.395	4.608	0	30	CJAC	
c1ccc(-c2cc3c(c(-c4ccccn4)n2)CCCC3)cc1	90751471	QTGYIUKHNRWBNU-UHFFFAOYSA-N	286.378	4.689	0	30	CJAC	
O=C(c1ccccc1)c1cc2cc(Cl)cc(Cl)c2o1	83741	OPILIJYKZWGNIH-UHFFFAOYSA-N	291.133	4.971	0	30	CJAC	
CC(C)=CCC[C@H](C)CCOC(=O)c1ccccc1	4714395	UDPCCAUIDDVTEL-HNNXBMFYSA-N	260.377	4.616	0	30	CJAC	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(N)cnc21	196984389	UIZPXXJMWKJZRD-UHFFFAOYSA-N	289.499	4.642	0	30	CJAC	
O=C(O)[C@H](CC1CCCC1)c1ccc(Cl)c(Cl)c1	33369598	FJSODZKQLZQDHD-LLVKDONJSA-N	287.186	4.742	0	30	CJAC	
c1ccc(-c2cncc3c2-c2ccccc2CC3)cc1	44138784	WKTSSUKVNPCPHJ-UHFFFAOYSA-N	257.336	4.514	0	30	CJAC	
CCC(=O)OCCC(C)(C)[C@H]1CC[C@@H](C(C)C)CC1	238790807	BSDZIQFLXNLIRF-SHTZXODSSA-N	268.441	4.818	0	30	CJAC	
Cc1ccc2nc(C)c3c(c2c1)N(c1ccc(F)cc1)CC3	159008	LLFXNQZAIBQTEX-UHFFFAOYSA-N	292.357	4.685	0	30	CJAC	
Cc1cc([C@@H]2CC(=O)Nc3ccccc3S2)c(C)s1	110163	UJULROCCVRBGLM-AWEZNQCLSA-N	289.425	4.541	0	30	CJAC	
Clc1ccc(-c2csc(-c3cccnc3)n2)s1	117778	UHTILJKZSOYRID-UHFFFAOYSA-N	278.789	4.587	0	30	CJAC	
Cc1ccccc1NC(=O)Nc1cc2ccccc2s1	147583	UIXCITLDYZBUBG-UHFFFAOYSA-N	282.368	4.854	0	30	CJAC	
CC(=NNc1cccc2cccnc12)c1ccc(Cl)cc1	254666795	FPAVEIDSKCBXKY-UHFFFAOYSA-N	295.773	4.724	0	30	CJAC	
CCCCCCC(C)(C)c1ccc(O)c(C(C)=O)c1	143158427	JFKBDDBMXCEVLK-UHFFFAOYSA-N	262.393	4.843	0	30	CJAC	
Oc1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1	5421775	JWKZWDVKRDSMLD-UHFFFAOYSA-N	276.339	4.879	0	30	CJAC	
O=C(Nc1ccccc1)c1cccc2c1-c1ccccc1C2	1042138	VHZQUTQMSQHFBU-UHFFFAOYSA-N	285.346	4.510	0	30	CJAC	
C[C@@H](C(=O)O)c1ccc(C2CCCCC2)c(Cl)c1	3650849	ZJHLDHTYKGIXJG-SNVBAGLBSA-N	266.768	4.576	0	30	CJAC	
Cc1ccc([C@]2(C)CC[C@@H]3C[C@@]32C)c(O)c1Br	13416284	IPUZMSKBKMHDCP-ONERCXAPSA-N	295.220	4.541	0	30	CJAC	
C[C@@H]1CO[C@](C)(c2ccc3c(c2)C(C)(C)CCC3(C)C)O1	33650099	JEPWTUCYPWOCQV-YJYMSZOUSA-N	288.431	4.644	0	30	CJAC	
O=C(O)Cc1cc(Cl)c(C2CCCCC2)cc1Cl	2019676	NTYFWSQPZNEZFR-UHFFFAOYSA-N	287.186	4.668	0	30	CJAC	
O=C1O[C@H]2CCCCCCCCCCCCC[C@@H]12	20231271	CBDACFVQPFMYLZ-CABCVRRESA-N	252.398	4.613	0	30	CJAC	
CCc1ccnc(NC(=O)Nc2ccccc2C(C)(C)C)c1	151183	WIRKSJJJPORHHS-UHFFFAOYSA-N	297.402	4.586	0	30	CJAC	
Cc1cc(Br)c2c(Cl)ccc(Cl)c2n1	32099880	XCQJHNIDKYRMBU-UHFFFAOYSA-N	290.975	4.613	0	30	CJAC	
C[C@@H]1CC[C@H](CCC[C@H](O)c2ccccc2)C1(C)C	38637601	RRRMRASQZQTKRU-PVAVHDDUSA-N	260.421	4.963	0	30	CJAC	
CCCCOc1ccc(-c2ncc(CCCC)cn2)cc1	196402453	ZEOBFAJXABAGPE-UHFFFAOYSA-N	284.403	4.665	0	30	CJAC	
FC(F)c1ccc(OCc2ccccc2)c(Cl)c1	216652856	UUGIRGXVFNWKPE-UHFFFAOYSA-N	268.690	4.857	0	30	CJAC	
C[C@H]1C[C@@H]([C@@H]2CCC(=O)[C@H](C)C2)[C@H](C)[C@@H]2CCC[C@@H]12	256083120	HESUAYWGYLKVEU-PUIOEWPLSA-N	262.437	4.700	0	30	CJAC	
Cc1c(CNC(=O)Nc2ccccc2)sc2ccccc12	172500	SZHWVYDWNASACC-UHFFFAOYSA-N	296.395	4.531	0	30	CJAC	
CC1=C(C/C=C/I)C(C)(C)CCC1	67174015	QQYVDLQXENAHLB-WEVVVXLNSA-N	290.188	4.852	0	30	CJAC	
Nc1ccccc1Sc1nc2cc(Cl)ccc2s1	92147	SOFPMAVYZWKNHD-UHFFFAOYSA-N	292.816	4.683	0	30	CJAC	
Cc1ccc(-c2nc(-c3ccccc3)cs2)cc1F	127769	MMXUTCPVKBUKGE-UHFFFAOYSA-N	269.344	4.925	0	30	CJAC	
FC(F)(F)c1ccccc1C(Cl)(Cl)Cl	1845861	VDEUYVGUNSJXAE-UHFFFAOYSA-N	263.473	4.532	0	30	CJAC	
CCCCCC[C@@H](C)NCc1ccc(Br)cc1	34991402	IBTUYYYBQIHPNU-CYBMUJFWSA-N	298.268	4.898	0	30	CJAC	in-vitro
Fc1ccc2c(c1)-c1c(cnc3ccc(Cl)cc13)CO2	108444	NKSWOAUYONLWGA-UHFFFAOYSA-N	285.705	4.587	0	30	CJAC	
Brc1cccc2c3c(sc12)CCCC3	90550375	LKVDQGBUYVEECO-UHFFFAOYSA-N	267.191	4.543	0	30	CJAC	
CCc1c(C)c2ccc(OC)cc2c2cc(OC)ccc12	32270798	WVJAQDCWIMWLQJ-UHFFFAOYSA-N	280.367	4.881	0	30	CJAC	
Clc1cccc(-c2csc(Nc3cccnc3)n2)c1	108832	TYDLBYKMMQYLSJ-UHFFFAOYSA-N	287.775	4.602	0	30	CJAC	
Clc1ccc(CON=C2CCCc3ccccc32)cc1	254836927	RDMQGHDABUOWOL-UHFFFAOYSA-N	285.774	4.597	0	30	CJAC	
O=C(Sc1ccccc1)c1ccc2ccccc2c1	2012048	OONFEZOOKHKYQL-UHFFFAOYSA-N	264.349	4.772	0	30	CJAC	
CCCC[C@@H](CC)C(=O)OCCCCCC(C)C	5821727	ARKBMHLACAUIQS-OAHLLOKOSA-N	256.430	4.962	0	30	CJAC	
CCCCCC[C@H](C)NCc1ccc(Br)cc1	34991403	IBTUYYYBQIHPNU-ZDUSSCGKSA-N	298.268	4.898	0	30	CJAC	in-vitro
CCCCCC(c1ccc(O)cc1)c1ccc(O)cc1	34460237	WKGVDZYQWLBSQC-UHFFFAOYSA-N	270.372	4.810	0	30	CJAC	
CCCc1cc(Cl)c2cccc(OC(F)(F)F)c2n1	36075715	BFMQGUIUPSNNIX-UHFFFAOYSA-N	289.684	4.739	0	30	CJAC	
COCC[C@@H]1[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C	38648138	LXWCVAXEJGDEHC-PNBKFKSVSA-N	252.442	4.902	0	30	CJAC	
Fc1cccc(Cl)c1C=Cc1onc2ccccc12	2265279152	SJZRXFHKJJFUNI-UHFFFAOYSA-N	273.694	4.791	0	30	CJAC	
CC(C)C[C@H](c1ccccc1)[C@H](O)c1ccccc1	1041064	YKHHRJWMRFJNDP-QZTJIDSGSA-N	254.373	4.550	0	30	CJAC	
CC(=O)c1cc2c(c(CC=C(C)C)c1)OC(C)(C)C=C2	13306245	WFXJDXJXOHZQRD-UHFFFAOYSA-N	270.372	4.582	0	30	CJAC	biogenic,in-vitro
Clc1ccc2c(c1)N[C@H](c1cccc3ccccc13)O2	144685	GLSWAKHORDLYJE-KRWDZBQOSA-N	281.742	4.996	0	30	CJAC	
Cc1ccc(C)c(NC(=S)Nc2ccccc2Cl)c1	98485	FVUMWBSWIAXIJV-UHFFFAOYSA-N	290.819	4.766	0	30	CJAC	
CCCc1cc(O)ccc1-c1ccc(O)cc1CCC	1998608	UOZBIIYQAXBZNK-UHFFFAOYSA-N	270.372	4.670	0	30	CJAC	
CCCC(=O)c1ccc2c(c1)Nc1ccccc1S2	5138815	NUWCYIDJOKYQFA-UHFFFAOYSA-N	269.369	4.878	0	30	CJAC	in-vitro
Nc1ccc(Cc2ccc(Cl)cc2Cl)c(Cl)c1	38171404	RJGALUDQGAUZEW-UHFFFAOYSA-N	286.589	4.820	0	30	CJAC	
CCCCOC(=O)c1sc2scc(C)c2c1C	3119054	KBBYDIAARZPTRQ-UHFFFAOYSA-N	268.403	4.537	0	30	CJAC	
CC(C)CCCCCCCOC(=O)c1ccccc1O	33995390	PJTNSWOJMXNNFG-UHFFFAOYSA-N	278.392	4.546	0	30	CJAC	
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43C)[C@@H]1C[C@H](F)C2=O	44963366	VHZXNQKVFDBFIK-HKQXQEGQSA-N	290.422	4.856	0	30	CJAC	
CC[C@](C)(CO)CCCCCCCC[C@](C)(CC)CO	33886520	TYLRFGPJTUPMPD-ROUUACIJSA-N	286.500	4.924	0	30	CJAC	
Cc1cc(O)c([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1C	113216506	RNRHMQWZFJXKLZ-QIIPPGSGSA-N	258.405	4.939	0	30	CJAC	in-man
CC(C)[C@@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@H]1C(C)C	238853795	LDFZMJRVNWWMIX-XLAORIBOSA-N	265.485	5.006	0	30	CJAC	
CCOC(=O)C[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@@]12C	606507032	PWHGVWUKASOUNS-ADAWSYLGSA-N	280.452	4.818	0	30	CJAC	
CC[C@]1(C)CC(C)(C)c2cc3c(cc21)COC[C@@H]3C	38393099	BYAUGQHXQRQQPB-KPZWWZAWSA-N	258.405	4.669	0	30	CJAC	
O=C(CCSc1cccs1)Nc1ccc(Cl)cc1	107711	PSCLELRLXJDTNG-UHFFFAOYSA-N	297.832	4.522	0	30	CJAC	
CC[C@@]1(C)CC(C)(C)c2cc3c(cc21)COC[C@@H]3C	38393100	BYAUGQHXQRQQPB-SGTLLEGYSA-N	258.405	4.669	0	30	CJAC	
CC(C)C[C@@H](c1ccccc1)[C@@H](O)c1ccccc1	1041065	YKHHRJWMRFJNDP-ROUUACIJSA-N	254.373	4.550	0	30	CJAC	
Cc1csc2ncnc(Sc3ccc(Cl)cc3)c12	82191	ZTYJXNFPTWUVCJ-UHFFFAOYSA-N	292.816	4.804	0	30	CJAC	
ClC1(Cl)C=CC(Cl)(Cl)C(c2ccccc2)=C1	199677046	SPBPAMGWTAOMGA-UHFFFAOYSA-N	294.008	4.988	0	30	CJAC	
FC(F)(F)c1cnc(Sc2cccs2)c(Cl)c1	149588	WAMOCYDCHWACHQ-UHFFFAOYSA-N	295.738	4.967	0	30	CJAC	
CC(C)c1ccc(Nc2nc3cccnc3s2)cc1	128817	LSMXOVVHQPDDDZ-UHFFFAOYSA-N	269.373	4.558	0	30	CJAC	
Cc1cc(C(=O)c2cc3ccccc3o2)ccc1Cl	150614	XHOWTFPMIYCMRY-UHFFFAOYSA-N	270.715	4.626	0	30	CJAC	
C[C@@H](Nc1cccc(Br)c1)c1ccccc1	19941723	XBAYGDUZTFAECB-LLVKDONJSA-N	276.177	4.622	0	30	CJAC	
Clc1nc(Cl)c2sc(-c3ccccc3)cc2n1	73737856	HVUOYFFUWXEBMH-UHFFFAOYSA-N	281.167	4.665	0	30	CJAC	
CC[C@@]1(C)CC(C)(C)c2cc3c(cc21)COC[C@H]3C	38393098	BYAUGQHXQRQQPB-XIKOKIGWSA-N	258.405	4.669	0	30	CJAC	
FC(F)(F)c1ccc(SCC=Cc2ccccc2)nc1	2265239517	MZMHJSDIPUUWML-UHFFFAOYSA-N	295.329	4.906	0	30	CJAC	
Fc1cc(F)cc(COc2cc(Cl)cc(Cl)c2)c1	110664	HNNQEWWETQRJNL-UHFFFAOYSA-N	289.108	4.851	0	30	CJAC	
CCC(=O)O[C@@H]1C=C(C)[C@@H]2CC(=C(C)C)C[C@H]2[C@@H](C)C1	256577433	ZXXZNGHSKXHZPG-ORQFMDKSSA-N	276.420	4.657	0	30	CJAC	
CC1(C)CCC[C@]2(C)[C@@H]3CC[C@]4(C)OC[C@@]3(CC[C@H]12)O4	14971025	PHNCACYNYORRNS-FZMABENVSA-N	278.436	4.525	0	30	CJAC	
FC(F)(F)c1ccc(NCC2CCCCC2)cc1	20559404	VJBKSPNEOLQLDJ-UHFFFAOYSA-N	257.299	4.698	0	30	CJAC	
CC(C)C[C@@H](C(=O)c1ccccc1)c1ccccc1	1041068	RYWYAAKRBOTPFT-QGZVFWFLSA-N	252.357	4.699	0	30	CJAC	
Fc1c(Br)cc(C(F)F)cc1C(F)(F)F	575688461	JTRFMYCNSFMTRZ-UHFFFAOYSA-N	293.004	4.545	0	30	CJAC	
FC(F)(F)c1cc(-c2cccs2)n(-c2ccccc2)n1	138715	OTOTYKXIIUSIST-UHFFFAOYSA-N	294.301	4.620	0	30	CJAC	
CCOC(=O)c1c(-c2ccccc2Cl)[nH]c2ccccc12	2525383	RJVSSLNFQWMJNY-UHFFFAOYSA-N	299.757	4.665	0	30	CJAC	
COc1ccc([C@H](OC)c2ccc(Cl)cc2Cl)cc1	2265362214	IHAZHUCZUZWRBW-HNNXBMFYSA-N	297.181	4.738	0	30	CJAC	
Cc1nc(-c2ccc(OCc3ccc(F)cc3)cc2)cs1	132896	LBJBTFMMFURIDJ-UHFFFAOYSA-N	299.370	4.837	0	30	CJAC	
CCCc1cc(Cc2ccc(N)c(C)c2)cc(C(C)C)c1N	33611077	UUWZLRCYGVPTGG-UHFFFAOYSA-N	296.458	4.826	0	30	CJAC	
CC1=CCCC(C)(C)[C@@H]1/C=C/[C@@H](C)OC(=O)C(C)C	38646469	JRQIZSZWXIIECX-SXKCSBRWSA-N	264.409	4.513	0	30	CJAC	
O=C1c2cc3ccccc3nc2-c2cccc3cccc1c23	1042001	XPFKQHNOLUNXJB-UHFFFAOYSA-N	281.314	4.599	0	30	CJAC	
C[C@H](/C=C/n1ccc2ccccc21)CCCC(C)(C)O	44710170	HAPNXLWNFLTTIE-VOMSXAGXSA-N	271.404	4.689	0	30	CJAC	
Cc1ccc(Sc2cc(C)c(C)cc2N)c(C)c1	88396	WHFKDYSOMOXNIX-UHFFFAOYSA-N	257.402	4.654	0	30	CJAC	
C=Cc1ccc(COCc2ccc(C=C)cc2)cc1	34768542	BNBFLOKELPHUPX-UHFFFAOYSA-N	250.341	4.689	0	30	CJAC	
O=C(O)[C@@H]1CCc2cc(C3CCCCC3)c(Cl)cc21	3830577	OIRAEJWYWSAQNG-GFCCVEGCSA-N	278.779	4.502	0	30	CJAC	in-man
CC(C)c1cc2cc(Br)ccc2nc1Cl	71136961	RCLDHGIJEJKOSY-UHFFFAOYSA-N	284.584	4.774	0	30	CJAC	
c1ccc(CN2[C@H]3c4ccccc4-c4ccccc4[C@@H]32)cc1	101148404	LZJAUXDGBHATJG-SFTDATJTSA-N	283.374	4.965	0	30	CJAC	
CC(C)(C)N([O])[C@@H](c1ccccc1)C(Cl)(Cl)Cl	137265795	DMZQGMMRYVYDIU-JTQLQIEISA-N	295.617	4.544	0	30	CJAC	
CCC(=O)O[C@@H]1C=C(C)[C@@H]2CC(=C(C)C)C[C@@H]2[C@@H](C)C1	256577435	ZXXZNGHSKXHZPG-PQEBFOHHSA-N	276.420	4.657	0	30	CJAC	
CCCCCC[C@@H](CCCC)c1cc(OC)cc(=O)o1	5820442	SVLITVXQXAHLNU-CQSZACIVSA-N	280.408	4.893	0	30	CJAC	
CCCCCC[C@H](CCCC)c1cc(OC)cc(=O)o1	5820559	SVLITVXQXAHLNU-AWEZNQCLSA-N	280.408	4.893	0	30	CJAC	
CC(=O)c1cc2c(cc1C)[C@](C)(C(C)C)CC2(C)C	136523874	HADLISHZBKJUMM-SFHVURJKSA-N	258.405	4.793	0	30	CJAC	
O=C(Nc1ccc(Cl)cc1)c1cc2sccc2s1	108359	JOTARBCQLYTKMV-UHFFFAOYSA-N	293.800	4.869	0	30	CJAC	
CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	3872907	SVFXPTLYMIXFRX-BBRMVZONSA-N	292.209	4.790	0	30	CJAC	biogenic,in-man
O=C(O)[C@H]1CCc2cc(C3CCCCC3)c(Cl)cc21	163	OIRAEJWYWSAQNG-LBPRGKRZSA-N	278.779	4.502	0	30	CJAC	in-man
Clc1ccc(Nc2ccc(-c3ccccc3)nn2)cc1	87684	VTLUINAMGQVHIX-UHFFFAOYSA-N	281.746	4.541	0	30	CJAC	
CCOP(=O)(Cc1cc(Cl)ccc1Cl)OCC	71790897	RCXBPHNDURWDBU-UHFFFAOYSA-N	297.118	4.760	0	30	CJAC	
C[C@H](Nc1ccccc1)c1ccc(Br)cc1	19879289	DNEGKEWHRNTRDM-NSHDSACASA-N	276.177	4.622	0	30	CJAC	
Cc1ccc2nc(C)c3c(c2c1)N(c1ccccc1)CC3	159415	CBCFXXYRVWKHQC-UHFFFAOYSA-N	274.367	4.546	0	30	CJAC	
Cc1ccc2c(C(=O)O)cc(-c3ccc(Cl)cc3)nc2c1	160841	GBGZFWPXFQLKFC-UHFFFAOYSA-N	297.741	4.562	0	30	CJAC	
C[C@]1(C2CCCC2)Cc2cc(O)c(Cl)c(Cl)c2C1=O	39220316	NEGJEZLOXPYCLC-OAHLLOKOSA-N	299.197	4.634	0	30	CJAC	
CC(C)(C)c1ccc(C(=O)Nc2cccc3[nH]ccc23)cc1	162331	PDNBCTLMJPBYSO-UHFFFAOYSA-N	292.382	4.718	0	30	CJAC	
Cc1cc(O)c(Cc2ccccc2)cc1Cc1ccccc1	6069807	DSGBRCTVPMDCGH-UHFFFAOYSA-N	288.390	4.882	0	30	CJAC	
COc1c(CC=C(C)C)c(C=O)cc2c1[nH]c1ccccc12	14516916	FRQNYPFNOITCMV-UHFFFAOYSA-N	293.366	4.651	0	30	CJAC	
CCCSc1c(Cl)cnc(Cl)c1Cl	5837333	AJXXZBRIJJPKSB-UHFFFAOYSA-N	256.585	4.544	0	30	CJAC	
CN(C)CCC[C@H]1Sc2ccccc2Oc2ccccc21	2021873	JOCYBRWMQPUNJJ-QGZVFWFLSA-N	299.439	4.968	0	30	CJAC	
Fc1ccc2nc(-c3ccccc3)cc(Cl)c2c1	34102539	QCRHWRDDABONAH-UHFFFAOYSA-N	257.695	4.694	0	30	CJAC	
C[C@H]1COCc2cc3c(cc21)C(C)(C)CCC3(C)C	6037887	HIEQGQHLWHRFOV-LBPRGKRZSA-N	258.405	4.669	0	30	CJAC	
CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21	33986328	DNTBFILTGOCICF-ZIAGYGMSSA-N	272.388	4.566	0	30	CJAC	
CC(C)(C)c1csc(Cc2ccc(Cl)cc2)n1	167710	IYAQCUALUVFSPC-UHFFFAOYSA-N	265.809	4.685	0	30	CJAC	
CCCCCC[C@@H]1CC[C@@H](O)[C@H]1CCCCCCC(=O)O	36451515	NMAOJFAMEOVURT-IXDOHACOSA-N	298.467	4.769	0	30	CJAC	in-man
CCCCNc1ncnc2scc(-c3ccccc3)c12	4117975	IOXJOMMRNNLOKQ-UHFFFAOYSA-N	283.400	4.570	0	30	CJAC	
CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)s1	111885	UBSUVMKPSSAIIU-UHFFFAOYSA-N	293.819	4.951	0	30	CJAC	
O=C1O[C@H]2CCCCCCCCCCCCC[C@H]12	20231267	CBDACFVQPFMYLZ-GJZGRUSLSA-N	252.398	4.613	0	30	CJAC	
c1csc([C@H]2C[C@]3(CS2)Nc2ccccc2S3)c1	156363	GEXNMTQSOSRDCU-KGLIPLIRSA-N	291.466	4.840	0	30	CJAC	
O=C1c2ccccc2CC[C@@H]1c1ccc(Cl)c(Cl)c1	114642973	KVRLTPTTWHLTED-CYBMUJFWSA-N	291.177	4.906	0	30	CJAC	
CCCc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1	114259	DXJFXLXTUUPGSX-UHFFFAOYSA-N	278.355	4.665	0	30	CJAC	
O=C(Oc1ccc(Oc2ccccc2)cc1)c1cccs1	162046	AKGZPAFZGLLYJC-UHFFFAOYSA-N	296.347	4.760	0	30	CJAC	
S=C1C=C(N2CCCCC2)C[C@H](c2cccs2)S1	100217982	RJIBQUNNYBWXNL-CYBMUJFWSA-N	295.498	4.623	0	30	CJAC	
CC[C@@](C)(CCCC(C)C)C[C@@H](C)CC(=O)OC	140226047	LSSRSNGQFHSITR-HOCLYGCPSA-N	256.430	4.818	0	30	CJAC	
N[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	14951598	SRPXSILJHWNFMK-BZNIZROVSA-N	292.209	4.919	0	30	CJAC	world
CCCc1cc2c(-c3ccccc3)coc2cc1O	72233036	TVTFAXVFDNVGTH-UHFFFAOYSA-N	252.313	4.758	0	30	CJAC	
O=c1cc(Sc2ccc(Cl)cc2)c2ccccc2o1	173782	NITNTJUQZGTOGR-UHFFFAOYSA-N	288.755	4.598	0	30	CJAC	
CCCCCc1ccc(-c2ccc(CCO)cc2)cc1	44380423	WZHPUWASUAIUGJ-UHFFFAOYSA-N	268.400	4.621	0	30	CJAC	
Oc1ccc(SC(F)(F)F)cc1SC(F)(F)F	12505230	NXKYFYVOGSFZQZ-UHFFFAOYSA-N	294.241	4.616	0	30	CJAC	
Clc1ccc2c(c1)Oc1cc(Cl)ccc1O2	2007602	WMWJCKBJUQDYLM-UHFFFAOYSA-N	253.084	4.891	0	30	CJAC	
Clc1ccc(-c2csc(Nc3cccnc3)n2)cc1	4347989	YTVIGZGBMRHPFK-UHFFFAOYSA-N	287.775	4.602	0	30	CJAC	
CC(C)C[C@H](c1ccccc1)[C@@H](O)c1ccccc1	1041066	YKHHRJWMRFJNDP-MSOLQXFVSA-N	254.373	4.550	0	30	CJAC	
FC(F)c1cc(Cl)c(Br)c(Cl)c1	575679332	UXCVTPCCNGQMLS-UHFFFAOYSA-N	275.907	4.694	0	30	CJAC	
C[C@H]1CNC[C@](C)(C2CCCCCCCCCCC2)O1	138388707	KJNGWXNQPXKLLN-FUHWJXTLSA-N	281.484	4.674	0	30	CJAC	
Cc1ccc(-n2cc(-c3cccs3)[nH]c2=S)cc1	160528	GEMBXEXQCUAYKE-UHFFFAOYSA-N	272.398	4.572	0	30	CJAC	
O=C(Nc1ccccc1)c1csc2ccc(Cl)cc12	172294	LOQLYFQOIPJGLS-UHFFFAOYSA-N	287.771	4.807	0	30	CJAC	
Cc1ccc(C(=O)CSC(=S)SC(C)(C)C)cc1	2161314	CTOFRNVQVCSZGV-UHFFFAOYSA-N	298.498	4.728	0	30	CJAC	
O=C1SC(=CNc2ccc(Cl)cc2)c2ccccc21	2265279069	OHIPCWOCOLPVHP-UHFFFAOYSA-N	287.771	4.638	0	30	CJAC	
Cc1c(Cl)cccc1NC(=S)N1[C@@H](C)CCC[C@@H]1C	72517	CAKMXMHXKCMRDG-QWRGUYRKSA-N	296.867	4.608	0	30	CJAC	
Clc1ccc2c(c1)N[C@@H](c1cccc3ccccc13)O2	144689	GLSWAKHORDLYJE-QGZVFWFLSA-N	281.742	4.996	0	30	CJAC	
FC(F)c1cc(Br)c2ccccc2c1	238657588	PSWCNBZMJHEGKC-UHFFFAOYSA-N	257.077	4.540	0	30	CJAC	
CC[C@H](Sc1ccccc1)c1ccc(OC)cc1	5337114	VAOHUBSIMCYUFT-INIZCTEOSA-N	258.386	4.939	0	30	CJAC	
c1ccc(COc2ccc(C3SCCS3)cc2)cc1	4393210	HORLQPCIJLDSJO-UHFFFAOYSA-N	288.437	4.744	0	30	CJAC	
FC(F)(F)c1cc(-c2ccccc2)n(-c2ccccc2)n1	13761871	QSQASSUNYGTMLF-UHFFFAOYSA-N	288.272	4.558	0	30	CJAC	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13CO[C@@](C)(CC[C@H]12)O3	14971032	PHNCACYNYORRNS-GCDKYVQMSA-N	278.436	4.525	0	30	CJAC	
C[C@H](Nc1ccccc1)c1cccc(Br)c1	19879294	HNJODLQYNPKWRU-NSHDSACASA-N	276.177	4.622	0	30	CJAC	
Cc1c(CN2CCc3ccccc3C2)sc2ccccc12	153850	QTYBGUQJNPTWBX-UHFFFAOYSA-N	293.435	4.768	0	30	CJAC	
Cc1cc(CSc2cc(C)c(Cl)cc2Cl)no1	4394385	UIXFSCGOJUCOQG-UHFFFAOYSA-N	288.199	4.891	0	30	CJAC	
C[C@H]1C[C@@H]([C@@H]2CCC(=O)[C@H](C)C2)[C@@H](C)[C@H]2CCC[C@@H]12	256083119	HESUAYWGYLKVEU-JFMFRDDFSA-N	262.437	4.700	0	30	CJAC	
O=C(c1cc2cc(Cl)ccc2o1)c1ccccc1Cl	145504	KEQOEKKRKDBTQI-UHFFFAOYSA-N	291.133	4.971	0	30	CJAC	
Cc1nc2c(C)cccc2c2c1CCN2c1ccccc1F	158999	MYUVOPXZMCGDAD-UHFFFAOYSA-N	292.357	4.685	0	30	CJAC	
CCCC1CCC(C(=O)Oc2ccc(C)cc2)CC1	80053574	XTKVZDXBISGONO-UHFFFAOYSA-N	260.377	4.507	0	30	CJAC	
S=C1C=C(N2CCCCC2)C[C@@H](c2cccs2)S1	100217980	RJIBQUNNYBWXNL-ZDUSSCGKSA-N	295.498	4.623	0	30	CJAC	
O[C@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1	38612135	OXYJSBOMTWSWCH-HXUWFJFHSA-N	274.363	4.630	0	30	CJAC	
O=C1O[C@@H]2CCCCCCCCCCCCC[C@@H]12	20231269	CBDACFVQPFMYLZ-HUUCEWRRSA-N	252.398	4.613	0	30	CJAC	
O=c1cc(-c2ccccc2)oc2cc(Cl)c(Cl)cc12	90484537	ZHOKHUPIQOYNLF-UHFFFAOYSA-N	291.133	4.767	0	30	CJAC	
CCC[C@]1(c2cccc(Cc3ccccc3)c2)CCN(C)C1	33864695	BFTPOVVJQRKWIE-NRFANRHFSA-N	293.454	4.651	0	30	CJAC	
CCCc1cc(Cl)c2cc(OC(F)(F)F)ccc2n1	36075711	PSLKEMSJNXJPFO-UHFFFAOYSA-N	289.684	4.739	0	30	CJAC	
Cc1c(COC(=O)c2ccccc2)sc2ccccc12	172462	PWPIMAHBYINSDU-UHFFFAOYSA-N	282.364	4.567	0	30	CJAC	
O=C(CCCCCCCCCF)c1ccccc1	1847468	ISJROFCZRRHNQH-UHFFFAOYSA-N	250.357	4.960	0	30	CJAC	
CCc1ccc(NC(=S)Nc2cc(C)cc(C)c2)cc1	164986	YHNZRUXIFXGMRJ-UHFFFAOYSA-N	284.428	4.675	0	30	CJAC	
COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C	5158524	NWKXNIPBVLQYAB-VDQVFBMKSA-N	250.382	4.579	0	30	CJAC	in-vitro
C1=CSC(=C2Sc3ccccc3S2)S1	137410685	XLFFNEMADNGPRL-UHFFFAOYSA-N	254.426	4.962	0	30	CJAC	
FC(F)(c1ccccc1)c1ccc(Br)cc1	114251851	VASYSKDNWCMWPT-UHFFFAOYSA-N	283.115	4.589	0	30	CJAC	
CC(C)(C)OC(=O)Nc1ccc(SC(C)(F)F)cc1	3296974	MARADABQZJOCRS-UHFFFAOYSA-N	289.347	4.738	0	30	CJAC	
ClC1=Nc2cc(Cl)ccc2Nc2ccccc21	22056993	SCBOZTWAALXNEK-UHFFFAOYSA-N	263.127	4.714	0	30	CJAC	in-vitro
CC/C(=C(/CC)c1cccc(O)c1)c1cccc(O)c1	29229773	SVUHJMMOTKIXMR-ISLYRVAYSA-N	268.356	4.829	0	30	CJAC	
CC(C)C[C@H](C(=O)c1ccccc1)c1ccccc1	1041067	RYWYAAKRBOTPFT-KRWDZBQOSA-N	252.357	4.699	0	30	CJAC	
C[C@]12CC[C@@H]3[C@@H]4CCCC=C4CC[C@@H]3[C@@H]1CCC2=O	4369704	OLYAEHZZXXLNQQ-LFRCEIEQSA-N	258.405	4.518	0	30	CJAC	
O=C(O)c1ccccc1Nc1ccc(-c2ccccc2)cc1	1852734	VSICPUMVMJXLOE-UHFFFAOYSA-N	289.334	4.795	0	30	CJAC	
CC[C@](C)(CCCC(C)C)C[C@H](C)CC(=O)OC	140226456	LSSRSNGQFHSITR-GDBMZVCRSA-N	256.430	4.818	0	30	CJAC	
CCc1ccn2cc(-c3ccc(Cl)c(C)c3)nc2c1	151904	NAZALSCLQNQQLZ-UHFFFAOYSA-N	270.763	4.526	0	30	CJAC	
CC(C)=CCC/C(C)=C/COC(=O)C(C)=C(C)C	2563373	GLMOJOJHHPDUHX-GXDHUFHOSA-N	250.382	4.579	0	30	CJAC	
Cc1ccc(Oc2ccc(C(F)(F)F)cn2)c2c1CCC2	132565	PMDGXRZLFXPJOK-UHFFFAOYSA-N	293.288	4.690	0	30	CJAC	
CSc1nccc(/C=C/c2sc3ccccc3c2C)n1	4365905	CIBJMKHLVCESKQ-BQYQJAHWSA-N	298.436	4.892	0	30	CJAC	
Cc1cc(C)c(CSCCn2c(C)ccc2C)c(C)c1	4390627	HQIIHUQLFOYTMT-UHFFFAOYSA-N	287.472	4.964	0	30	CJAC	
O=C1c2ccccc2CC[C@@H]1Cc1ccc2ccccc2c1	196338400	FAOVIWRUGOBYJP-LJQANCHMSA-N	286.374	4.828	0	30	CJAC	
O=C(Sc1ccccc1)c1ccc(C(F)(F)F)cc1	120333	PFLCEJWEYJFLRH-UHFFFAOYSA-N	282.286	4.638	0	30	CJAC	
CC(=O)[C@H]1C(C)(C)C=C(OCCC(C)C)CC1(C)C	5441114	UCXHCWOVLRUIMX-HNNXBMFYSA-N	266.425	4.594	0	30	CJAC	
O=C1CCCCC/C=C\CCCCCCCCO1	31771385	NVIPUOMWGQAOIT-RQOWECAXSA-N	252.398	4.781	0	30	CJAC	endogenous,in-man
CSc1ccc(NC(=S)Nc2ccccc2C)cc1	93904	AAAQKTXPHXYCJQ-UHFFFAOYSA-N	288.441	4.526	0	30	CJAC	
Cc1cc(NC(=N)C2CCCCC2)c2ccccc2n1	33605855	IOTYOYUISIWYHG-UHFFFAOYSA-N	267.376	4.513	0	30	CJAC	
CCC(=O)O[C@@H]1C=C(C)[C@@H]2CC(=C(C)C)C[C@@H]2[C@H](C)C1	256577431	ZXXZNGHSKXHZPG-MXASKKJJSA-N	276.420	4.657	0	30	CJAC	
C[C@]12CC[C@@H]3[C@@H]4CCCC=C4CC[C@@H]3[C@H]1CCC2=O	253497933	OLYAEHZZXXLNQQ-QFXBJFAPSA-N	258.405	4.518	0	30	CJAC	
CN[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	3872904	SVFXPTLYMIXFRX-CZUORRHYSA-N	292.209	4.790	0	30	CJAC	biogenic,in-man
CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]13CO[C@@](C)(CC[C@H]12)O3	14971036	PHNCACYNYORRNS-WSWKGWCUSA-N	278.436	4.525	0	30	CJAC	
Fc1ccc2nc(Cl)c(-c3ccccc3)cc2c1	32099733	YBEIRPBEGIGWRX-UHFFFAOYSA-N	257.695	4.694	0	30	CJAC	
CC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2	108541	AWULXKMDGOILTF-UHFFFAOYSA-N	280.801	4.877	0	30	CJAC	
Cc1cc(Oc2c(C)cccc2C)c2ccccc2n1	167643	GFTJJMZUDQPHOV-UHFFFAOYSA-N	263.340	4.952	0	30	CJAC	
Fc1cccc2c(Cl)cc(-c3ccccc3)nc12	36075410	NKFYVKPVOMAEKD-UHFFFAOYSA-N	257.695	4.694	0	30	CJAC	
Clc1ccc(-c2csc(-c3ccno3)n2)cc1Cl	113993	RUEIKHOXQVAFLJ-UHFFFAOYSA-N	297.166	4.772	0	30	CJAC	
c1ccc(CNc2ccc(OCc3ccccc3)cc2)cc1	41579060	XEKSKHQCXAWZNO-UHFFFAOYSA-N	289.378	4.878	0	30	CJAC	
Fc1ccc(-c2csc(-c3ccsc3)n2)cc1	109421	KKWRLQOIWVXEGE-UHFFFAOYSA-N	261.346	4.678	0	30	CJAC	
O=C(O)C[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	11628972	JRHMQMLBHSQASA-GFCCVEGCSA-N	295.165	4.600	0	30	CJAC	
Cc1cnc2c(Cl)cccc2c1-c1cccc(O)c1	35570424	XFVUMRNXBQOKKF-UHFFFAOYSA-N	269.731	4.569	0	30	CJAC	
CC1=CC[C@@H](C/C=C/C(=O)c2ccccc2)C1(C)C	38637599	RYRMZVXRCMBVTD-AYAUWGRQSA-N	254.373	4.808	0	30	CJAC	
CC(=NO)c1ccc(Oc2ccc(Cl)cc2)cc1Cl	254510735	IWTIMYCZNWEZAW-UHFFFAOYSA-N	296.153	4.984	0	30	CJAC	
Cc1ccc(-c2ccc(Br)c(F)c2)cc1	148281636	FFTYZNQIIAKEPT-UHFFFAOYSA-N	265.125	4.564	0	30	CJAC	
CC(C)(C)c1ccc(C=CC(=O)Nc2ccc(F)cc2)cc1	2265239511	BCSPMKZEIWLDBW-UHFFFAOYSA-N	297.373	4.775	0	30	CJAC	
C[C@@H]1CCc2c(sc3ncnc(Oc4ccccc4)c23)C1	3568447	GFRAEZQBOKTFSC-LLVKDONJSA-N	296.395	4.608	0	30	CJAC	
CN(C)c1ccc([N+]#N)c(Oc2ccc(Cl)cc2)c1	44712509	XIYWXOBQHVEDDN-UHFFFAOYSA-N	274.731	4.683	0	30	CJAC	
Cc1c(Cl)cccc1NC(=S)N1[C@H](C)CCC[C@H]1C	72521	CAKMXMHXKCMRDG-GHMZBOCLSA-N	296.867	4.608	0	30	CJAC	
CCc1sc(C(C)(C)C)cc1NC(=O)c1ccccc1	82452	SYUCVYPCNNLENJ-UHFFFAOYSA-N	287.428	4.860	0	30	CJAC	
O[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	33609285	JAIFCNUSJBEKTO-SWLSCSKDSA-N	279.166	4.562	0	30	CJAC	
CC[C@@H]1C(c2ccc(O)cc2)=C(C)c2cc(OC)ccc21	19713	OFZKNHMABMPGSR-INIZCTEOSA-N	280.367	4.839	0	30	CJAC	
Cc1ccc(C(=O)c2c(C)ccc3ccccc23)cc1C	1037118	WRDUHQNLKUMABM-UHFFFAOYSA-N	274.363	4.996	0	30	CJAC	
CNC1CCC2(CC1)c1ccccc1C=Cc1ccccc12	33755431	TYWUATNCOTUYFC-UHFFFAOYSA-N	289.422	4.619	0	30	CJAC	
CC(=O)c1cc2c(cc1C)[C@@](C)(C(C)C)CC2(C)C	136523914	HADLISHZBKJUMM-GOSISDBHSA-N	258.405	4.793	0	30	CJAC	
C[C@@H](Nc1ccccc1)c1cccc(Br)c1	19879292	HNJODLQYNPKWRU-LLVKDONJSA-N	276.177	4.622	0	30	CJAC	
CC[C@@](C)(CO)CCCCCCCC[C@@](C)(CC)CO	33886519	TYLRFGPJTUPMPD-QZTJIDSGSA-N	286.500	4.924	0	30	CJAC	
C(=Cc1nnc(SCc2ccccc2)o1)c1ccccc1	2265279052	JCNZPHHGVHTHOC-UHFFFAOYSA-N	294.379	4.532	0	30	CJAC	
CC(C)C[C@H](C)N=C1C=CC(=Nc2ccccc2)C=C1	38393258	LTVAIOLMQDKZTP-HNNXBMFYSA-N	266.388	4.761	0	30	CJAC	
OCCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1	44380814	KPWDIACHGJQASD-UHFFFAOYSA-N	274.363	4.555	0	30	CJAC	
O=C(/C=C/c1cccs1)Oc1c(Cl)cccc1Cl	73961	ZCYDOMNKDWYUPH-VOTSOKGWSA-N	299.178	4.674	0	30	CJAC	
OCCCCCCCCCCCCNCc1ccccc1	44075831	NHJKHPPLADLFHH-UHFFFAOYSA-N	291.479	4.670	0	30	CJAC	
CCOC(C)(/C=C/[C@H]1[C@H](C)CCCC1(C)C)OCC	38652280	HNVHSPIGJIWWQU-URQVRESPSA-N	268.441	4.794	0	30	CJAC	
CCCCN1C(C)=C(C)N(CCCC)P1OCC	5821241	HDRGJOIDQKNWSQ-UHFFFAOYSA-N	272.373	4.719	0	30	CJAC	
CC(C)Oc1ccc(C(C)(C)CC(C)(C)C)cc1N	199954336	SQSJKBYAZFIUKJ-UHFFFAOYSA-N	263.425	4.770	0	30	CJAC	
CC(C)[C@@H]1CCCC[C@@H]1N[C@H]1CCCC[C@H]1C(C)C	238853796	LDFZMJRVNWWMIX-XSLAGTTESA-N	265.485	5.006	0	30	CJAC	
CC1=CC(=S)SSC(c2ccccc2)=C1	2000686	YFMMVIZCEJDSLW-UHFFFAOYSA-N	250.413	4.696	0	30	CJAC	
Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1	4306846	VTLCTTGVROTXOJ-UHFFFAOYSA-N	286.787	4.713	0	30	CJAC	
Nc1ccc(Cl)cc1-c1cccc(Cl)c1Cl	88123288	JDSOXBOZCODIED-UHFFFAOYSA-N	272.562	4.896	0	30	CJAC	
CCc1cccc(C(C)C)c1NC(=O)c1cccs1	139459	KYSHGWQGHNOVPA-UHFFFAOYSA-N	273.401	4.686	0	30	CJAC	
c1csc([C@H]2C[C@@]3(CS2)Nc2ccccc2S3)c1	156361	GEXNMTQSOSRDCU-ZIAGYGMSSA-N	291.466	4.840	0	30	CJAC	
CC(C)c1cc(C(=O)Oc2ccccc2)c(O)c(C(C)C)c1	5447530	YYEAGXUACASJES-UHFFFAOYSA-N	298.382	4.858	0	30	CJAC	
CC[C@]1(C)C[C@@H](c2csc(-c3ccccc3)n2)CCO1	139084855	OXMUWJFNGLFYMK-WMLDXEAASA-N	287.428	4.873	0	30	CJAC	
C=CCSc1nc(C)cc(C=Cc2ccccc2)c1C#N	4050153	SDJYDNJZTOUFJP-UHFFFAOYSA-N	292.407	4.710	0	30	CJAC	
CC(C)c1ccc(I)cc1C(C)C	201628341	NVJMMDFJPCJEFE-UHFFFAOYSA-N	288.172	4.538	0	30	CJAC	
Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3)oc2c1	103997	MQHRYUQHMMMINX-UHFFFAOYSA-N	277.245	4.822	0	30	CJAC	
C[C@@]1(C2CCCC2)Cc2cc(O)c(Cl)c(Cl)c2C1=O	39220317	NEGJEZLOXPYCLC-HNNXBMFYSA-N	299.197	4.634	0	30	CJAC	
Cc1cc2sccc2c(Cl)c1Br	307112673	QEFKEXGCXMNWRQ-UHFFFAOYSA-N	261.571	4.626	0	30	CJAC	
CCN(C(=O)c1cccs1)c1cccc2ccccc12	155632	RBGUCNOXEVXIEX-UHFFFAOYSA-N	281.380	4.568	0	30	CJAC	
CC[C@@]1(C)CC(C)(C)c2cc3c(cc21)[C@@H](C)COC3	38634476	QHYRRSDBBBZQKI-SGTLLEGYSA-N	258.405	4.669	0	30	CJAC	
NC(=O)CCCCCCCCCCCCCCCCCO	112978741	RDYWHMBYTHVOKZ-UHFFFAOYSA-N	299.499	4.706	0	30	CJAC	
CCCCOc1cc(C(F)(F)F)nc2ccc(C)cc12	3127660	FQZRSFZKVQUFGX-UHFFFAOYSA-N	283.293	4.741	0	30	CJAC	
Nc1ccc2c(c1)c1ccccc1n2-c1cccc(F)c1	642772112	KCHWKNWJGGSPLB-UHFFFAOYSA-N	276.314	4.505	0	30	CJAC	
Cc1ccc2nc(-c3sc4ccccc4c3C)cn2c1	154238	UKAXCUGVLZPTKG-UHFFFAOYSA-N	278.380	4.833	0	30	CJAC	
CC/C=C\C=C\CCCCCCCCOC(C)=O	4528924	RFEQLTBBKNKGGJ-SCFJQAPRSA-N	252.398	4.803	0	30	CJAC	
N[C@@H](c1ccccc1)C(F)(c1ccccc1)c1ccccc1	39258271	LTLUOSRNAUTAKF-IBGZPJMESA-N	291.369	4.600	0	30	CJAC	
CCC=CCC=CCCC/C=C/CCOC(C)=O	2265352395	HWPJPNQEVWTZSJ-CHCVRWPZSA-N	250.382	4.579	0	30	CJAC	
COC(=O)C/C=C(/C)CC/C=C(\C)CCC=C(C)C	195803283	QQCRPQBMTXCXCY-HDVIWIBHSA-N	264.409	4.969	0	30	CJAC	
O=C(O)c1ccc(-c2ccccc2-c2ccccc2)cc1	79160062	TZQDIPZNYJRRSP-UHFFFAOYSA-N	274.319	4.719	0	30	CJAC	
CC(C)(C)N([O])[C@H](c1ccccc1)C(Cl)(Cl)Cl	137265850	DMZQGMMRYVYDIU-SNVBAGLBSA-N	295.617	4.544	0	30	CJAC	
C[C@@H]1CCCC[C@]1(c1ccccc1)N1CCCCC1	13823949	CBVUKHMVMNBFQP-AEFFLSMTSA-N	257.421	4.578	0	30	CJAC	
Clc1cc(Cl)c2occ(Br)c2c1	196897351	UXJUTTUYFGYNOK-UHFFFAOYSA-N	265.921	4.502	0	30	CJAC	
O=Cc1cc(-c2ccccc2)c(C=O)cc1-c1ccccc1	214083395	SHJUMDVCIJOFGM-UHFFFAOYSA-N	286.330	4.646	0	30	CJAC	
CC(C)(C)c1cccc([C@@H](N)c2ccc(Cl)cc2)c1	691656993	ZQNZXNAWFMTGBG-INIZCTEOSA-N	273.807	4.686	0	30	CJAC	
CN(C)c1ccc(C(c2ccccc2)c2ccccc2)cc1	4522854	CMWPUDHQIUJSCD-UHFFFAOYSA-N	287.406	4.933	0	30	CJAC	biogenic
O[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	33609287	JAIFCNUSJBEKTO-WFASDCNBSA-N	279.166	4.562	0	30	CJAC	
N[C@H](Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1	38129316	BAKARRWGWWXWKN-CQSZACIVSA-N	299.723	4.601	0	30	CJAC	
CC(C)C[C@@H](C)N=C1C=CC(=Nc2ccccc2)C=C1	38393257	LTVAIOLMQDKZTP-OAHLLOKOSA-N	266.388	4.761	0	30	CJAC	
CC(C)c1ccc2oc(-c3ccccc3)cc(=O)c2c1	2573996	APJYDAHXYGPDII-UHFFFAOYSA-N	264.324	4.583	0	30	CJAC	in-vivo
CC(C)[C@@]1(O)CC(C)(C)Oc2cc(C3CCCC3)ccc21	38644892	YGQOICKVIRXMKU-IBGZPJMESA-N	288.431	4.749	0	30	CJAC	
C[C@@]12CCC[C@H]1[C@@H]1CC=C3CC(=O)CC[C@]3(C)[C@H]1CC2	118913162	BTWXCZBMTLSXQW-VMXHOPILSA-N	272.432	4.908	0	30	CJAC	in-vitro
COCC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@@]12C	238790306	LXWCVAXEJGDEHC-ANQUJSFKSA-N	252.442	4.902	0	30	CJAC	
FCc1ccccc1Sc1ccccc1CF	238790882	QFIIMZKQRVAGFZ-UHFFFAOYSA-N	250.313	4.777	0	30	CJAC	
COC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)OC)c1	112989878	WWRUOBBEFDYYJF-UHFFFAOYSA-N	278.436	4.747	0	30	CJAC	
Cc1cc2c(c3c1CCOC3)C(C)(C)C[C@H](C)C2(C)C	38652177	DNHDTRSUILNHHX-ZDUSSCGKSA-N	272.432	4.663	0	30	CJAC	
CCc1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C	6425229	VZQGJBYAFJHRGT-PKOBYXMFSA-N	272.432	4.985	0	30	CJAC	
CC[C@]1(C)CC(C)(C)c2cc3c(cc21)[C@@H](C)COC3	38634474	QHYRRSDBBBZQKI-KPZWWZAWSA-N	258.405	4.669	0	30	CJAC	
Clc1ccc(-c2nc(-c3cccnc3)cs2)cc1	74794	ITTJXMWPRXVXQA-UHFFFAOYSA-N	272.760	4.526	0	30	CJAC	
c1csc([C@@H]2C[C@@]3(CS2)Nc2ccccc2S3)c1	156354	GEXNMTQSOSRDCU-UONOGXRCSA-N	291.466	4.840	0	30	CJAC	
CC/C=C/CCOC(=O)/C=C(\C)CCC=C(C)C	38657100	XQDXMUQTEGWQMP-BSIIKLCUSA-N	250.382	4.579	0	30	CJAC	
C=C(c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F	114114193	JXPDQVDWOLFMMB-UHFFFAOYSA-N	274.591	4.934	0	30	CJAC	
CCC/C(=C\C[C@H]1CC=C(C)C1(C)C)COC(C)=O	141937196	FFFXWLJHHCOJRG-HTRKUNOGSA-N	264.409	4.659	0	30	CJAC	
O=c1cc(-c2ccccc2)[nH]c2c(Cl)ccc(Cl)c12	32099901	MIYZABSFDAVJTR-UHFFFAOYSA-N	290.149	4.502	0	30	CJAC	
Cc1cc(F)ccc1NC(=O)c1ccc(C(C)(C)C)cc1	1045848	LJBZLWYMCHIXKE-UHFFFAOYSA-N	285.362	4.684	0	30	CJAC	
Fc1ccc2cc(-c3ccccc3)c(Cl)nc2c1	32099739	UXQTUYPCKAAISO-UHFFFAOYSA-N	257.695	4.694	0	30	CJAC	
CCCCCC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)O	5341498	NMAOJFAMEOVURT-BBWFWOEESA-N	298.467	4.769	0	30	CJAC	in-man
C[C@@H](/C=C/n1ccc2ccccc21)CCCC(C)(C)O	44710172	HAPNXLWNFLTTIE-NRMKIYEFSA-N	271.404	4.689	0	30	CJAC	
FC(F)(F)c1nc2c(Cl)c(Cl)cc(Cl)c2[nH]1	5425266	ZVFDYQZOXSAMSR-UHFFFAOYSA-N	289.471	4.542	0	30	CJAC	
CC[C@]12CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]1COC2	223610648	AYHBUKCLFLUGTA-YQFWSFKMSA-N	250.426	4.656	0	30	CJAC	
CC(=O)c1sc(-c2ccc(F)cc2)cc1Br	82401	RFTIGVVDYXKCHD-UHFFFAOYSA-N	299.164	4.519	0	30	CJAC	
Fc1ccc(F)c2c(Cl)cc(-c3ccccc3)nc12	36075680	IVQQCUKTRVXMDC-UHFFFAOYSA-N	275.685	4.833	0	30	CJAC	
Cc1c(C)c(C)c(/C=C2/C(=O)Nc3ccccc32)c(C)c1C	1048701	AXJOBTWVIYWQAK-VCHYOVAHSA-N	291.394	4.721	0	30	CJAC	
COc1ccc(Nc2c(Cl)cc(OC)cc2Cl)cc1	109730	ULRJWECDGQHKRT-UHFFFAOYSA-N	298.169	4.754	0	30	CJAC	
CC(C)c1ncc2c(n1)-c1cc(Cl)ccc1SC2	107801	MRGZEGISZNNPCM-UHFFFAOYSA-N	276.792	4.526	0	30	CJAC	
O=Cc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1	11947376	JVUVUUDGNKMSOQ-UHFFFAOYSA-N	274.319	4.958	0	30	CJAC	
C[C@@H]1C(Cl)(Cl)C1(c1ccccc1)c1ccccc1	49942675	JCBREOWKKGFJNW-LBPRGKRZSA-N	277.194	4.796	0	30	CJAC	
COc1c(Cl)cc(Cl)c2c(Cl)cccc12	223657444	MKMOWFROYNDJQU-UHFFFAOYSA-N	261.535	4.809	0	30	CJAC	
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C1CC1	1985	BKAYSPSVVJBHHK-UHFFFAOYSA-N	293.193	4.639	0	30	CJAC	in-man
CC[C@@]1(C)C[C@@H](c2csc(-c3ccccc3)n2)CCO1	139084974	OXMUWJFNGLFYMK-YOEHRIQHSA-N	287.428	4.873	0	30	CJAC	
c1ccc2c(c1)N[C@H](c1ccc3ccccc3n1)n1cccc1-2	158232	BDMILVSOBBPCLH-FQEVSTJZSA-N	297.361	4.676	0	30	CJAC	
Nc1ccccc1Sc1nc2ccc(Cl)cc2s1	127489	ODKNSTKRYLNNAD-UHFFFAOYSA-N	292.816	4.683	0	30	CJAC	
O=C(CCSc1ccccc1)c1ccc(Cl)s1	172469	BSWBOHHAENAIDO-UHFFFAOYSA-N	282.817	4.767	0	30	CJAC	
O=Cc1ccc(Oc2ccccc2)c2ccsc12	37597695	CNCVCEQARHPKSN-UHFFFAOYSA-N	254.310	4.506	0	30	CJAC	
O[C@@H](Cc1ccccc1)c1ccc(-c2ccccc2)cc1	38612134	OXYJSBOMTWSWCH-FQEVSTJZSA-N	274.363	4.630	0	30	CJAC	
Cc1ccc(CSc2ccc(C(F)(F)F)cn2)cc1	121564	QLIFSGIRFAFQCO-UHFFFAOYSA-N	283.318	4.701	0	30	CJAC	
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	936070186	LYFPAZBMEUSVNA-UESMBRTFSA-N	274.448	4.700	0	30	CJAC	in-vitro
CCC(=O)O[C@@H]1C=C(C)[C@@H]2CC(=C(C)C)C[C@H]2[C@H](C)C1	256577436	ZXXZNGHSKXHZPG-SIXLDLHFSA-N	276.420	4.657	0	30	CJAC	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@@H]12	575625073	KRVXMNNRSSQZJP-WRYXYBQESA-N	274.448	4.556	0	30	CJAC	
C[C@H](Nc1ccc(Br)cc1)c1ccccc1	19923039	WMMSGYSFSFERDX-NSHDSACASA-N	276.177	4.622	0	30	CJAC	
CCN1c2ccccc2C=C(CCN(C)C)c2ccccc21	33885990	BSEPBVKLQXOIRI-UHFFFAOYSA-N	292.426	4.650	0	30	CJAC	
Brc1ccc2cc(-c3ccncc3)ccc2c1	2265362282	RCMAPGKJNDQOJW-UHFFFAOYSA-N	284.156	4.664	0	30	CJAC	
c1ccc(CN2CCC[C@@H]2c2c[nH]c3ccccc23)cc1	2016804	UORKEUUXJMNISC-LJQANCHMSA-N	276.383	4.505	0	30	CJAC	
O=Cc1cccc(-c2ccc(-c3cccc(C=O)c3)cc2)c1	90160325	GILFUNUROHDJOP-UHFFFAOYSA-N	286.330	4.646	0	30	CJAC	
FC(F)c1c(Cl)cc(Br)cc1Cl	575679405	XIZVFLLCBFOIAF-UHFFFAOYSA-N	275.907	4.694	0	30	CJAC	
C[C@@H]1CNC[C@](C)(C2CCCCCCCCCCC2)O1	138388580	KJNGWXNQPXKLLN-SJLPKXTDSA-N	281.484	4.674	0	30	CJAC	
c1ccc([C]2c3ccccc3Oc3ccccc32)cc1	100110494	ARAZHTGXOXPAFK-UHFFFAOYSA-N	257.312	4.811	0	30	CJAC