smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(C=Cc1ccc(OCCCF)cc1)c1ccc(Cl)cc1	2265269969	GZHRYTPEGONBAC-UHFFFAOYSA-N	318.775	4.975	30	30	DJEC	
CC(=NOc1cccc(F)n1)c1ccc(Oc2ccccc2)cc1	254291059	CGGCOEPGIANYKC-UHFFFAOYSA-N	322.339	4.816	30	30	DJEC	
N#Cc1cc(-c2ccccc2)nc2ccc(Br)cc12	136744	UEHYQVQJAAPPHK-UHFFFAOYSA-N	309.166	4.536	30	30	DJEC	
Oc1c(Cl)cc(Cl)cc1/C=N/c1cc2ccccc2cn1	174025	REBPETUGMHCBHC-AWQFTUOYSA-N	317.175	4.998	30	30	DJEC	
COC(=O)c1cccc2cccc(Sc3ccccc3C#N)c12	136163	IJQPCWOXILFPJH-UHFFFAOYSA-N	319.385	4.649	30	30	DJEC	
N#Cc1ccc(Sc2ccc(F)cc2)c(Br)c1	213494179	VDNKFKSMYUGOMM-UHFFFAOYSA-N	308.175	4.611	30	30	DJEC	
CCCCCCCCCCCCCCCCN1CC(=O)N=C1N	111903187	WQUXMLDVJYFLLN-UHFFFAOYSA-N	323.525	4.625	30	30	DJEC	
Clc1ccc(CO/N=C/c2nc3ccccc3s2)cc1	4390009	XNZWDWZIYPJCBT-RQZCQDPDSA-N	302.786	4.500	30	30	DJEC	
FC(F)(F)Oc1ccc(C=Nc2cccc3cnccc23)cc1	254816292	FWTALRXTPRUGFL-UHFFFAOYSA-N	316.282	4.884	30	30	DJEC	
CCCC[C@@H](CC)COC/C=N/c1ccccc1C(=O)OCC	111901691	CEAWCPLOWUCLGI-RBYWHNRPSA-N	319.445	4.799	30	30	DJEC	
Cc1cc(/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)ccc1[N+](C)(C)C	100050764	PIQZAZWTLJXHDL-ABHWYYMDSA-N	312.477	4.600	30	30	DJEC	
Cc1cc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc(C)c1Cl	120685	BMLJRXIIJJVFNG-UHFFFAOYSA-N	302.717	4.529	30	30	DJEC	
COc1ccsc1/C=C1\CSc2ccc(Cl)cc2C1=O	108740	KRMYLDXUEBUSBI-RMKNXTFCSA-N	322.838	4.782	30	30	DJEC	
CC1SCC(=NOCc2c(Cl)cccc2Cl)CS1	141526	QSMARTFZAUEIQU-UHFFFAOYSA-N	322.282	4.692	30	30	DJEC	
Cc1cccc(C)c1NC(=S)N(CCC#N)C1CCCCC1	3179781	MPDDALASZPKWKR-UHFFFAOYSA-N	315.486	4.549	30	30	DJEC	
CS/C(=C\C(=O)c1ccccc1)Nc1ccccc1Cl	4697245	VQBZAVPTWZZZMF-WJDWOHSUSA-N	303.814	4.839	30	30	DJEC	
N#CCc1ccc(NC(=O)Nc2cccc3ccccc23)cc1	148584	BGLVAWVMPNHWKL-UHFFFAOYSA-N	301.349	4.550	30	30	DJEC	
Cc1cccc(N=C2C(=O)N(c3ccccc3)c3ccccc32)c1	254798866	VTHZIJFWMDYIHS-UHFFFAOYSA-N	312.372	4.794	30	30	DJEC	
CCN(CC)c1ccc(/N=C2\C=CC(=O)c3ccccc32)c(C)c1	18045775	BJKWNGBNEAYVDW-LSDHQDQOSA-N	318.420	4.715	30	30	DJEC	
CC1(C)OB([C@@H]2C[C@@H]2c2ccc(C(F)(F)F)cc2)OC1(C)C	307683044	SUSCBVVKIGKJNF-CHWSQXEVSA-N	312.140	4.655	30	30	DJEC	
O=C(OCc1ccc(C#Cc2ccccc2)s1)c1cccs1	170063	HPKFVFUEVQUEAP-UHFFFAOYSA-N	324.426	4.566	30	30	DJEC	
CSc1sc(C#N)c2c1C(=O)C[C@H](c1ccc(C)cc1)C2	125717	KLTUNNRJGWSCLT-GFCCVEGCSA-N	313.447	4.563	30	30	DJEC	
N#CC(CCN1CCCCCC1)(c1ccccc1)c1ccccc1	38635664	UMKKQZRFTGQLJE-UHFFFAOYSA-N	318.464	4.762	30	30	DJEC	
Fc1ccc(NN=CC2=C(Cl)c3ccccc3CC2)cc1	725274125	YCZVSVBBEOLBNW-UHFFFAOYSA-N	300.764	4.820	30	30	DJEC	
CCCCCCCCCCCCNc1ncnc2[nH]cnc12	6845408	SBEOUENSMWBHFN-UHFFFAOYSA-N	303.454	4.686	30	30	DJEC	
N#CCCN(C(=S)Nc1ccc(Cl)cc1)C1CCCCC1	4395035	YQVAHCIEJPMOGQ-UHFFFAOYSA-N	321.877	4.585	30	30	DJEC	
CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)c(F)c2)CC1	261300781	UXWUXPHWGMBQBU-SHTZXODSSA-N	317.404	4.989	30	30	DJEC	
c1ccc(-c2csc(N/N=C3\CCCc4occc43)n2)cc1	4366312	LPHLBUAKXMTTDF-XMHGGMMESA-N	309.394	4.556	30	30	DJEC	
N#CCSc1nccc(C=Cc2ccc(Cl)cc2Cl)n1	2265278986	OPTLXRKMVPKHJP-UHFFFAOYSA-N	322.220	4.569	30	30	DJEC	
O=C(C=Cc1cccc([N+](=O)[O-])c1)Sc1ccc(Cl)cc1	2265279643	LOZKDGVAKACRJR-UHFFFAOYSA-N	319.769	4.580	30	30	DJEC	
O=C(/C=C/Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1	16400629	WRWQCZXBALDJPS-BQYQJAHWSA-N	310.155	4.941	30	30	DJEC	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@@H]4[C@@H]3C(=C)C[C@@]21CC	96031583	RSMGIILCLKIXNG-XZNYGTFNSA-N	310.481	4.726	30	30	DJEC	in-vitro
C/C(=N\OC(=O)c1ccccc1)c1sc2ccccc2c1C	172323	UXNHIMQVCNNCGF-CPNJWEJPSA-N	309.390	4.791	30	30	DJEC	
CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CCCC(=O)O1	58632039	SPOXUSGCKOQPRB-DLBZAZTESA-N	312.450	4.545	30	30	DJEC	biogenic,in-vitro
CCOC(=O)c1ccc(N=CC[C@H](C)CCCC(C)(C)O)cc1	606507301	XVBLHUKRTCOMPF-OAHLLOKOSA-N	319.445	4.533	30	30	DJEC	
CCc1ccc(N=Cc2ccc(Oc3cnccn3)cc2)cc1	263628335	FYVXLSHANIMFMQ-UHFFFAOYSA-N	303.365	4.582	30	30	DJEC	
Cc1cccc2c1C(=O)/C(=C1\Sc3cccc(C)c3C1=O)S2	201182167	PFPQVBLQWOARCV-ISLYRVAYSA-N	324.426	4.792	30	30	DJEC	
CC1(C)CC(=O)C=C(C=CNc2ccc(C(F)(F)F)cc2)C1	2265279042	GHXZPXLNJFGABK-UHFFFAOYSA-N	309.331	4.947	30	30	DJEC	
C=CCSc1nc2c(c(/C=C/c3ccccc3)c1C#N)CCC2	4366207	SHCFMYLBVWRKKZ-VAWYXSNFSA-N	318.445	4.890	30	30	DJEC	
C/C(=N\OCc1c(F)cccc1Cl)c1ccc(F)c(F)c1	92260	PITXPJFZAMTDDR-AWQFTUOYSA-N	313.706	4.698	30	30	DJEC	
C=C1C[C@H](O)/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CC[C@@H]1O	13384524	QJGONFJNEZKXTN-MJRQCTBBSA-N	304.474	4.704	30	30	DJEC	
C(#Cc1csc(/C=N/Nc2ccccc2)c1)c1ccccc1	4362738	MEHZEYXJYRQLQT-XSFVSMFZSA-N	302.402	4.594	30	30	DJEC	
CSc1sc(C(C)=O)c(-c2ccc(Cl)cc2)c1C#N	149474	DZABTJAQLCLMRM-UHFFFAOYSA-N	307.827	4.865	30	30	DJEC	
FCCCOc1ccc(C=NOCc2ccc(Cl)cc2)cc1	254463356	OLBVCHDCBUWBKA-UHFFFAOYSA-N	321.779	4.629	30	30	DJEC	
Fc1ccccc1CON=C1CCCc2c1[nH]c1ccccc21	254440144	BLMGNRVKYDPQHH-UHFFFAOYSA-N	308.356	4.564	30	30	DJEC	
N#Cc1ccc(/N=C(/Oc2ccc(C#N)cc2)c2ccccc2)cc1	111902914	CHRNVUWHCUFYJB-DARPEHSRSA-N	323.355	4.587	30	30	DJEC	
FC(F)(F)c1cccc(N/N=C/c2nc3ccccc3s2)c1	4390002	QWRNBQFJQIYCND-DJKKODMXSA-N	321.327	4.761	30	30	DJEC	
CCOC(=O)[C@@H](C#N)C[C@H]1[C@H]2CC[C@H]3[C@H]2C(C)(C)CCC[C@]31C	267330321	VJKTYQFKYNDHCW-XILPYWAXSA-N	317.473	4.568	30	30	DJEC	
CC(C)[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	4936369	XLYIKINYBVURBX-OODXXXIZSA-N	308.425	4.565	30	30	DJEC	
CCCCCCCc1ccc(C=C2SC(=O)NC2=O)cc1	2265276330	VJHWRTCJCQPZEW-UHFFFAOYSA-N	303.427	4.523	30	30	DJEC	
Cc1cc(Cl)cc2c1C(=O)/C(=C\c1ccccc1O)S2	140824	PQVBCZPBAKJMKF-VGOFMYFVSA-N	302.782	4.684	30	30	DJEC	
C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	256321325	RWBRUCCWZPSBFC-WPVHNYFVSA-N	316.485	4.515	30	30	DJEC	
Cc1nc(-c2cc(C#N)c(Sc3ccccc3)nc2C)cs1	132402	VPOVNXMIDGZJFR-UHFFFAOYSA-N	323.446	4.845	30	30	DJEC	
O=C(/C=C/Nc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1	16400618	ZKMYVURPDXONPH-MDZDMXLPSA-N	309.262	4.653	30	30	DJEC	
CC(C)=CCCc1c(C)ccc2c1C(=O)C(O)=C(C(C)C)C2=O	5723422	NUNZPHDNWXNHOU-UHFFFAOYSA-N	312.409	4.741	30	30	DJEC	biogenic
Clc1cccc(C=NNc2cccc3cccnc23)c1Cl	602987138	REPNBYATQRWIGQ-UHFFFAOYSA-N	316.191	4.988	30	30	DJEC	
N#Cc1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1	120548	GMUVQBPYCFXPBN-UHFFFAOYSA-N	309.108	4.566	30	30	DJEC	
CC(C)[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	100398690	XLYIKINYBVURBX-AFNNQJJSSA-N	308.425	4.565	30	30	DJEC	
Cc1ccc(C)c2c1S/C(=C1/Sc3ccccc3C1=O)C2=O	34142233	LEJFJMYRQZBWHT-ISLYRVAYSA-N	324.426	4.792	30	30	DJEC	
CC1(C)OB([C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)OC1(C)C	306510731	DJCGYOYPJLOBJF-NWDGAFQWSA-N	313.033	4.943	30	30	DJEC	
Cc1ccc([C@H](C)NC2(C#N)C3CC4CC(C3)CC2C4)c(C)c1	59594841	NBFKEVLXCCFONE-SILNRBPBSA-N	308.469	4.673	30	30	DJEC	
O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CCc2ccccc21	12368636	LBNIGWMJPRKFKZ-SDNWHVSQSA-N	302.295	4.918	30	30	DJEC	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C#N	13651652	DVTDUTYENPZLFP-MYDRVZFISA-N	301.474	4.530	30	30	DJEC	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)c1ccc(Cl)cc1)C2	133205	PBEOZGGWPVOXQV-WQUXGXPASA-N	305.805	4.699	30	30	DJEC	
CC(=O)C(=CNc1ccc(C(F)(F)F)cc1)c1ccccc1	2265271914	FPKCBRFHXRLWIW-UHFFFAOYSA-N	305.299	4.747	30	30	DJEC	
N#Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1	2386308	IHKIVZSDZHIPHL-UHFFFAOYSA-N	315.372	4.716	30	30	DJEC	
CC1(C)OB([C@@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)OC1(C)C	206077084	SUSCBVVKIGKJNF-QWHCGFSZSA-N	312.140	4.655	30	30	DJEC	
C/C(=N\OC(=O)c1ccc(C)cc1)c1csc2ccccc12	69023	SGIAHOOMUQSYSG-CPNJWEJPSA-N	309.390	4.791	30	30	DJEC	
Oc1c(Cl)cc(Cl)cc1C=Nc1ccc2ccccc2n1	252428686	VKUUUXCLDREJCR-UHFFFAOYSA-N	317.175	4.998	30	30	DJEC	
O=C(Nc1ccc(Cl)cc1)c1ccc(C#Cc2ccccc2)o1	170516	RTMZYFZVMWVLIZ-UHFFFAOYSA-N	321.763	4.585	30	30	DJEC	
N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1	4394079	SUBNKOHIJRZIJI-UHFFFAOYSA-N	309.108	4.566	30	30	DJEC	
C=CCCCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]	33873609	RNBFTNANRJSIGM-UHFFFAOYSA-N	304.390	4.840	30	30	DJEC	
CC(C)(C)OC(=O)n1c(-c2ccc(C#N)cc2)cc2ccccc21	22001183	SUJZQULQENLPPI-UHFFFAOYSA-N	318.376	4.963	30	30	DJEC	
COc1ccc(C=Nc2oc(-c3ccccc3)cc2C#N)cc1	254872056	OMFMROYPCSSRPV-UHFFFAOYSA-N	302.333	4.577	30	30	DJEC	
N#CCC(=O)c1cccc(CSc2ccccc2Cl)c1	149825	CBIWCSPBAAKJPN-UHFFFAOYSA-N	301.798	4.729	30	30	DJEC	
CC1(C)OB([C@@H]2C[C@@H]2c2ccc(Cl)cc2Cl)OC1(C)C	306510732	DJCGYOYPJLOBJF-VXGBXAGGSA-N	313.033	4.943	30	30	DJEC	
COc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2Cl)cc1	16216149	JNEGLDKZVIITMM-CMDGGOBGSA-N	322.191	4.811	30	30	DJEC	
c1ccc(-c2csc(N/N=C3\CCCc4ccccc43)n2)cc1	4323921	QKRYAIBYYFPTSE-HEHNFIMWSA-N	319.433	4.963	30	30	DJEC	
O=C(/C=C/Nc1ccc(Cl)cc1F)c1ccc(Cl)cc1	5672341	XJHYHSXOKDSJGZ-BQYQJAHWSA-N	310.155	4.941	30	30	DJEC	
CS/C(=N/c1ccc(C(C)(C)C)cc1)NCc1cccnc1	12368582	KNXBNWQUVZABRI-UHFFFAOYSA-N	313.470	4.519	30	30	DJEC	
Cc1ccc(/N=C2\SC3(CC3)C(=O)N2c2ccc(C)cc2)cc1	1042367	OFRWLFMEJCWTLH-ZZEZOPTASA-N	322.433	4.604	30	30	DJEC	
COc1ccc(C(=O)/C=C/Nc2ccc(C(F)(F)F)cc2)cc1	16216146	AVNZOIFMHRRKRI-ZHACJKMWSA-N	321.298	4.523	30	30	DJEC	
C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cccc(C#N)c2)cc1	95348101	KXQOEZKIJIBGGW-CQSZACIVSA-N	322.408	4.811	30	30	DJEC	
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	253497949	QLPXACPMYLBLST-ARSHBJGPSA-N	316.485	4.515	30	30	DJEC	
N#CCC(=O)c1cccc(CSc2ccc(Cl)cc2)c1	149411	VANQVSSUFWMCGZ-UHFFFAOYSA-N	301.798	4.729	30	30	DJEC	
C[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2cccc(C#N)c2)cc1	95348100	KXQOEZKIJIBGGW-AWEZNQCLSA-N	322.408	4.811	30	30	DJEC	
Cc1csc(C(=O)O/N=C/c2ccc(Cl)cc2Cl)c1	82643	ZUSAQKYNPPKALH-OMCISZLKSA-N	314.193	4.554	30	30	DJEC	
CC(C)(C)C(=O)CSC1=CC(=O)C[C@@H](c2ccccc2)S1	126514	SLKSLFNFERHPAK-AWEZNQCLSA-N	320.479	4.624	30	30	DJEC	
Cc1ccc(NC(=S)N(CCC#N)C2CCCCC2)c(C)c1	3179778	VYJQZDLTIGSFNF-UHFFFAOYSA-N	315.486	4.549	30	30	DJEC	
CCCCCCCOC(=O)/C=C\C(=O)OCCCCCCC	111870502	KUUZQLFCCOGXKQ-YPKPFQOOSA-N	312.450	4.570	30	30	DJEC	
CCOC(=O)[C@H](C#N)C[C@H]1[C@H]2CC[C@H]3[C@H]2C(C)(C)CCC[C@]31C	267330314	VJKTYQFKYNDHCW-CWZGAFTESA-N	317.473	4.568	30	30	DJEC	
O=C(C1=C(Cl)c2cccc3cccc(c23)C1=O)c1ccccc1	134936	CUTDPQUHPIJCNI-UHFFFAOYSA-N	318.759	4.869	30	30	DJEC	
CCCCCCCCCCCCCCCc1nc(N)nc(N)n1	111872587	JZSZJXLPSQTWSS-UHFFFAOYSA-N	321.513	4.670	30	30	DJEC	
CN(C)C=CC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1	2265271940	MATDNLPOOICNFI-UHFFFAOYSA-N	310.180	4.511	30	30	DJEC	
CCSc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N	124739	BABVYMQCELIWIF-UHFFFAOYSA-N	323.826	4.750	30	30	DJEC	
O=C(C=Cc1ccco1)c1cccc(C(=O)C=Cc2ccco2)c1	2265271896	BOMYOBAJOAUOLJ-UHFFFAOYSA-N	318.328	4.665	30	30	DJEC	
CN(C)c1ccc(/C=N/CC23CC4C[C@H](CC[C@@H](C4)C2)C3)cc1	100483627	XHDFNMUXFMUHLW-QAUJUNJTSA-N	310.485	4.778	30	30	DJEC	
N#CCc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1	67102	JZKGIRVWONVQMJ-DJKKODMXSA-N	305.164	4.516	30	30	DJEC	
CCCCCCCCOC[N+](C)(C)c1ccc2nsnc2c1	1852178	DTUONCAOKOFFPK-UHFFFAOYSA-N	322.498	4.593	30	30	DJEC	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C#N	6067781	DVTDUTYENPZLFP-YBXIWKLVSA-N	301.474	4.530	30	30	DJEC	
N#Cc1ccc(OCc2ccc(C(F)(F)F)cc2)c(Cl)c1	120646	IBSUGNXZIDZJNG-UHFFFAOYSA-N	311.690	4.809	30	30	DJEC	
CCCCCCCCCC(=O)OCC[N+](CC)(CC)CC	111907108	WEBJIHONSVZAOT-UHFFFAOYSA-N	300.507	4.547	30	30	DJEC	
COc1ccc2c(c1)CC/C(=C/c1ccc(SC)cc1)C2=O	104801	FZWRMMQQVNYXKE-PTNGSMBKSA-N	310.418	4.630	30	30	DJEC	
CCCCCCCCCCOc1nc(Cl)nc(Cl)n1	111898542	VBONADQAUSIQTL-UHFFFAOYSA-N	306.237	4.698	30	30	DJEC	
CCCCCCCCCCOC(=O)c1ccccc1[N+](=O)[O-]	100080689	SJJAUALFDHHSCH-UHFFFAOYSA-N	307.390	4.892	30	30	DJEC	
CCCCCCCCCCN1C=[N+](Cc2ccccc2)CC1	60258405	URHXTXJBRLAPOP-UHFFFAOYSA-N	301.498	4.684	30	30	DJEC	
C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ccc(F)c(F)c1	4300472	UNPJAGUQYSCNGH-AWQFTUOYSA-N	324.714	4.591	30	30	DJEC	
N/C(=N\c1cc(Cl)ccc1Cl)SCc1ccccc1	4382053	ZLPMJUXGWGNRSB-UHFFFAOYSA-N	311.237	4.873	30	30	DJEC	
CC1(C)OB([C@H]2C[C@H]2c2cccc(C(F)(F)F)c2)OC1(C)C	307320867	PMJJIDGONUAMFM-STQMWFEESA-N	312.140	4.655	30	30	DJEC	
CCCCCCCCCCCCOS(=O)(=O)N(CC)CC	100311569	GLYIJLJVXUQVSN-UHFFFAOYSA-N	321.527	4.511	30	30	DJEC	
O=C(C=CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	2265279303	NOWZMUNUVDBDQQ-UHFFFAOYSA-N	305.160	4.615	30	30	DJEC	
N#CCC(=O)Nc1ccccc1Oc1cc(Cl)ccc1Cl	92177	AWVUHWZETAPOSH-UHFFFAOYSA-N	321.163	4.638	30	30	DJEC	
CCOC(=O)c1ccc(N=CC[C@@H](C)CCCC(C)(C)O)cc1	606507299	XVBLHUKRTCOMPF-HNNXBMFYSA-N	319.445	4.533	30	30	DJEC	
CCOC(=O)[C@H](C#N)C[C@@H]1[C@H]2CC[C@H]3[C@H]2C(C)(C)CCC[C@]31C	267330319	VJKTYQFKYNDHCW-MWHICJNPSA-N	317.473	4.568	30	30	DJEC	
CCCCCCCCCCCC[C@@H](OC(=O)OC)C(=O)OC	72400035	DTWWGJKQJNDYGT-OAHLLOKOSA-N	316.438	4.622	30	30	DJEC	in-vitro
CC(C)[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	105392494	XLYIKINYBVURBX-XOTMINMHSA-N	308.425	4.565	30	30	DJEC	
CCOC(=O)[C@@H](C#N)C[C@@H]1[C@H]2CC[C@H]3[C@H]2C(C)(C)CCC[C@]31C	267330317	VJKTYQFKYNDHCW-DRVJKLOYSA-N	317.473	4.568	30	30	DJEC	
Cc1cc(C)c(NC(=S)NN=C2CCCCCC2)c(C)c1	167818	NAGIBTQIVYMXNE-UHFFFAOYSA-N	303.475	4.608	30	30	DJEC	
Cc1ccc(SC(=O)c2ccc(C#Cc3ccccc3)o2)cc1	170547	OCBBDVXWMPNILE-UHFFFAOYSA-N	318.397	4.920	30	30	DJEC	
CCC[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	4375754	UWBQKEUMMHOFLM-VRHIUBJVSA-N	308.425	4.709	30	30	DJEC	
CCCCC#Cc1cncc(C(=O)Nc2ccc(Cl)cc2)c1	4364073	PFSBGLFXLNKGCH-UHFFFAOYSA-N	312.800	4.529	30	30	DJEC	
C=CCOc1ccc(/C=C2\CCCc3ccccc3C2=O)cc1	4388981	XUJWXDOFPUSFQQ-OBGWFSINSA-N	304.389	4.854	30	30	DJEC	
C[C@@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	5735115	HGKFSYSKZCQWHP-IBGZPJMESA-N	318.464	4.618	30	30	DJEC	in-vitro
Cc1ccc(C(=O)/C=C/Nc2ccc(C(F)(F)F)cc2)cc1	16291718	JLOYIBFJSCHNTM-ZHACJKMWSA-N	305.299	4.822	30	30	DJEC	
CCCCCCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	100301211	JWXOAOUZIHUGMP-UHFFFAOYSA-N	310.350	4.502	30	30	DJEC	
N#Cc1ccc(C=Cc2ncc(C(F)(F)F)cc2Cl)cc1	2265279048	IMKNSSBIQXOMOC-UHFFFAOYSA-N	308.690	4.796	30	30	DJEC	
Cc1c(/C=C/C(=O)Oc2ccc(C#N)cc2)sc2ccccc12	172454	UJUVHCCPKJRCFG-ZHACJKMWSA-N	319.385	4.700	30	30	DJEC	
O=C(C=CN1c2ccccc2CCc2ccccc21)C(F)(F)F	2265270071	LKQOFVWNMUXVCW-UHFFFAOYSA-N	317.310	4.568	30	30	DJEC	
CCC[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	105392512	UWBQKEUMMHOFLM-WUWLZIQSSA-N	308.425	4.709	30	30	DJEC	
CCCCCCCCCc1ccccc1OC(=O)CCC(=O)O	111902381	UESQDUJDKXPQAJ-UHFFFAOYSA-N	320.429	4.750	30	30	DJEC	
N#Cc1sc2sc(C#N)c(-c3ccc(Cl)cc3)c2c1N	125571	FCSTYQIDLVYPCO-UHFFFAOYSA-N	315.810	4.609	30	30	DJEC	
Clc1cccc(C=NCCN=Cc2cccc(Cl)c2)c1	2265276948	ZTFZDUGXYAFXER-UHFFFAOYSA-N	305.208	4.531	30	30	DJEC	
CCOc1nc2c(c(-c3cccs3)c1C#N)Cc1ccccc1-2	159523	NYYFNVZRHCJZAP-UHFFFAOYSA-N	318.401	4.652	30	30	DJEC	
CCOC(=O)c1ccccc1/N=C/c1ccc(C(C)(C)C)cc1	111903497	CKBPPQQVZFDIKN-KGENOOAVSA-N	309.409	4.911	30	30	DJEC	
c1ccc(CON=C(c2cnc3ccccc3c2)C2CC2)cc1	379475571	PMFSXIXJWXWTDF-UHFFFAOYSA-N	302.377	4.566	30	30	DJEC	
CCOc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1	4365270	AFFVXEOERAMLIU-XDHOZWIPSA-N	323.421	4.655	30	30	DJEC	
CCCCCCCCc1cccc2c(S(=O)(=O)O)cccc12	100097484	FXUHOYMWGKNJHK-UHFFFAOYSA-N	320.454	4.990	30	30	DJEC	
CCCC[C@H](CC)COC/C=N/c1ccccc1C(=O)OCC	111901696	CEAWCPLOWUCLGI-UOEVCUDDSA-N	319.445	4.799	30	30	DJEC	
CSc1sc(C#N)c2c1C(=O)C[C@@H](c1ccc(C)cc1)C2	125716	KLTUNNRJGWSCLT-LBPRGKRZSA-N	313.447	4.563	30	30	DJEC	
CCc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2F)cc1	16161460	QHFDXVBBWJEILP-MDZDMXLPSA-N	303.764	4.850	30	30	DJEC	
CN(C)/C=C/C(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)o1	142156	ZBTJBFWZRQUNCN-AATRIKPKSA-N	310.180	4.511	30	30	DJEC	
CC(C)(C)C(=O)CSC1=CC(=O)C[C@H](c2ccccc2)S1	126517	SLKSLFNFERHPAK-CQSZACIVSA-N	320.479	4.624	30	30	DJEC	
CCC[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	100398705	UWBQKEUMMHOFLM-KELKKWJBSA-N	308.425	4.709	30	30	DJEC	
C#CC(CC)(CC)NC(=O)c1ccc(-c2ccc(CC)cc2)cc1	2150255	URHQRADQAABTMM-UHFFFAOYSA-N	319.448	4.838	30	30	DJEC	
COC(=O)c1ccccc1Sc1cccc2cccc(C#N)c12	133955	ORHPCYNGWWRPHG-UHFFFAOYSA-N	319.385	4.649	30	30	DJEC	
CS/C(=C/C(=O)c1cccs1)Nc1ccccc1Cl	171803	PXFOYNGUNDOTQW-NTEUORMPSA-N	309.843	4.901	30	30	DJEC	
CCCCCCCCCCCCCCCC(=O)NCCCN	111392447	IHRBDIQRJRJFES-UHFFFAOYSA-N	312.542	4.933	30	30	DJEC	
Cc1ccc(S/C(=C/N(C)C)C(=O)c2ccc(C)cc2)cc1	13469642	KFMOBFGYQMZHAT-QGOAFFKASA-N	311.450	4.681	30	30	DJEC	
CC(=O)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	1045282	XDTBOHNSOPXBBK-QGMBQPNBSA-N	308.164	4.652	30	30	DJEC	
Cc1ccc(/N=C/N(C)C(=O)Nc2ccc(C)cc2C)c(C)c1	2265385830	ZJUNSOXWUIJRLI-UDWIEESQSA-N	309.413	4.744	30	30	DJEC	
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	253497950	QLPXACPMYLBLST-XPBFNSCUSA-N	316.485	4.515	30	30	DJEC	
C/C(=N\C(c1ccccc1)c1ccccc1)c1ccccc1O	13468493	KJZQYFQDDZYLIH-CJLVFECKSA-N	301.389	4.991	30	30	DJEC	
CCOc1ccccc1C=CC(=O)c1ccc(-n2cccc2)cc1	2265276550	XVLHLVSNTVKOKA-UHFFFAOYSA-N	317.388	4.772	30	30	DJEC	
Cc1ccc([C@@H](C)NC2(C#N)C3CC4CC(C3)CC2C4)c(C)c1	59594836	NBFKEVLXCCFONE-SPZRFILISA-N	308.469	4.673	30	30	DJEC	
Cc1cccc(CON=C2CCCc3c2[nH]c2ccccc32)c1	2265279518	FLPZPVHAYAJHOT-UHFFFAOYSA-N	304.393	4.734	30	30	DJEC	
O=C(/C(=C/C(=O)c1cccs1)c1ccccc1)c1ccccc1	13468727	OSTYAUUBICSBDS-SAPNQHFASA-N	318.397	4.897	30	30	DJEC	
CCCSc1sc(C(=O)OC)c(-c2cccs2)c1C#N	2147616	WACFWDWKFWNTQR-UHFFFAOYSA-N	323.464	4.637	30	30	DJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)N=C(N)N	111891965	LQOKVZCMNWWTOK-KTKRTIGZSA-N	323.525	4.824	30	30	DJEC	
Cc1c(/C=N/Nc2ccccn2)sc2ccc(Cl)cc12	4347655	TVEJPJVNKBMZQZ-GIJQJNRQSA-N	301.802	4.704	30	30	DJEC	
CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)C1=CC2=O	3046	NPADGWOASIJKSB-FQEVSTJZSA-N	314.425	4.812	30	30	DJEC	biogenic
CSc1nc(/C=N/c2ccc(Cl)cc2Cl)ccc1C#N	123599	ODBDXVSHJPSMQF-QGMBQPNBSA-N	322.220	4.733	30	30	DJEC	
CCCCCCCCCCCCCCCCC(O)(O)C(=O)O	100120617	SXNBVULTHKFMNO-UHFFFAOYSA-N	316.482	4.623	30	30	DJEC	
CN(C)c1ccc(C=Nc2oc(-c3ccccc3)cc2C#N)cc1	254902734	DHEFBWLWYFODQZ-UHFFFAOYSA-N	315.376	4.635	30	30	DJEC	
CCCCCCCCCc1c(O)c2ccccc2n(C)c1=O	100296495	RLBUSDKREGTDEY-UHFFFAOYSA-N	301.430	4.537	30	30	DJEC	
COc1ccc(/N=C/C2=C(Cl)c3cc(F)ccc3OC2)cc1	108387	VNVOAVSFFHCVMA-AWQFTUOYSA-N	317.747	4.579	30	30	DJEC	
CC1(C)OB([C@H]2C[C@@H]2c2cccc(C(F)(F)F)c2)OC1(C)C	307320866	PMJJIDGONUAMFM-OLZOCXBDSA-N	312.140	4.655	30	30	DJEC	
Oc1ccc(Cl)cc1/C=N/Nc1cccc(C(F)(F)F)c1	4323701	WNBPCDNTLWHCBL-UFWORHAWSA-N	314.694	4.510	30	30	DJEC	
CC1(C)OB([C@@H]2C[C@H]2c2cccc(C(F)(F)F)c2)OC1(C)C	306605394	PMJJIDGONUAMFM-QWHCGFSZSA-N	312.140	4.655	30	30	DJEC	
CCC1=C(C)/C(=C2\C(=O)C(c3[nH]c(C)c(CC)c3C)=C2O)N=C1C	22007950	INCZLDJZMJBRRI-FBMGVBCBSA-N	324.424	4.501	30	30	DJEC	
C(=N/c1ccccc1-n1cccc1)\c1c[nH]c(-c2ccccc2)n1	12369148	OKRGNPVQPPQVCE-KGENOOAVSA-N	312.376	4.618	30	30	DJEC	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1=O	12502479	PLIUCYCUYQIBDZ-RMWYGNQTSA-N	300.442	4.689	30	30	DJEC	endogenous,in-man
CC(C)[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	105392490	XLYIKINYBVURBX-NPUPTDKCSA-N	308.425	4.565	30	30	DJEC	
CCC[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	135824792	UWBQKEUMMHOFLM-NOMFPTJBSA-N	308.425	4.709	30	30	DJEC	
COc1ccc(CN=C2CCCc3c2[nH]c2ccccc32)cc1	2265276377	GHPXHXLVAWJDEL-UHFFFAOYSA-N	304.393	4.502	30	30	DJEC	
COc1c(C#N)c2c3ccccc3[nH]c2c2[nH]c3ccccc3c12	5998608	ADLSFYJDHWUKFP-UHFFFAOYSA-N	311.344	4.836	30	30	DJEC	biogenic
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@@H]4[C@@H]3C(=C)C[C@@]21CC	96031584	RSMGIILCLKIXNG-ZXYIWLIBSA-N	310.481	4.726	30	30	DJEC	in-vitro
C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	5751376	HGKFSYSKZCQWHP-LJQANCHMSA-N	318.464	4.618	30	30	DJEC	in-vitro
N#Cc1c(-c2ccc(Cl)cc2)c[nH]c1N=Cc1ccccc1	602987061	OXCKBOBYACWNOF-UHFFFAOYSA-N	305.768	4.957	30	30	DJEC	
CCCCCCCOC(=O)CCC(=O)OCCCCCCC	100064263	PBZAGXRVDLNBCJ-UHFFFAOYSA-N	314.466	4.794	30	30	DJEC	
CC(C)(C)c1ccc(NC(=O)Nc2ccc(CC#N)cc2)cc1	148591	UOTMCMWFXZLRGZ-UHFFFAOYSA-N	307.397	4.694	30	30	DJEC	
N#CCCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1	3126976	RMBWWDVYAYUVTR-UHFFFAOYSA-N	319.360	4.533	30	30	DJEC	
N#CCc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1	34423983	DBRYVJIHIVSGGP-UHFFFAOYSA-N	312.416	4.959	30	30	DJEC	
Cc1ccc(N=C2C(=O)N(c3ccccc3)c3ccccc32)cc1	254412245	RSCHJVIFNUFKED-UHFFFAOYSA-N	312.372	4.794	30	30	DJEC	
C=CCOc1c(CCC)cc(C(=O)N(CC)CC)cc1CCC	1691727	XBNVQHNYCVTWJQ-UHFFFAOYSA-N	317.473	4.638	30	30	DJEC	
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	4692530	SFXPZLCQRZASKK-FOUVRMTGSA-N	316.485	4.515	30	30	DJEC	endogenous,in-man
CC(C)(C)C(=O)Oc1ccc(C=CC(=O)c2ccccc2)cc1	2265272068	ROSHFPPQFJJKBO-UHFFFAOYSA-N	308.377	4.534	30	30	DJEC	
Cc1nnsc1C(=O)ON=C1CCCCCCCCCCC1	133622	ZSIPCKWVSUIUIS-UHFFFAOYSA-N	323.462	4.664	30	30	DJEC	
CCCCCCCCCCCCCOCCCNCCCN	100111764	GKZAXVVXQZKVLY-UHFFFAOYSA-N	314.558	4.643	30	30	DJEC	
C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO	33953779	DOYKMKZYLAAOGH-DOEMEAPXSA-N	320.473	4.569	30	30	DJEC	biogenic,in-vitro
c1ccc(NN=C(Nc2ccccc2)Nc2ccccc2)cc1	4421241	IIKIDHJZPRTCEK-UHFFFAOYSA-N	302.381	4.594	30	30	DJEC	
Oc1c(Cl)cc(Cl)cc1/C=N/Cc1ccc(Cl)cc1	67479	MEOKIEJUGIKDEY-QGMBQPNBSA-N	314.599	4.972	30	30	DJEC	
C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	256321331	RWBRUCCWZPSBFC-YVAFOASKSA-N	316.485	4.515	30	30	DJEC	
CC1(C)CC(=O)C=C(C=CNc2cccc(C(F)(F)F)c2)C1	2265270120	ZTMIVSMRCMFADH-UHFFFAOYSA-N	309.331	4.947	30	30	DJEC	
CC1(C)OB([C@@H]2C[C@@H]2c2cccc(C(F)(F)F)c2)OC1(C)C	307320865	PMJJIDGONUAMFM-CHWSQXEVSA-N	312.140	4.655	30	30	DJEC	
CCN1/C(=C/C=C2\Cc3ccccc3C2=O)Sc2ccccc21	36294043	XZWIBDMQQJWNKK-DDQZDWCKSA-N	319.429	4.825	30	30	DJEC	
CCCCCCCCCCCC[C@H](OC(=O)OC)C(=O)OC	72400034	DTWWGJKQJNDYGT-HNNXBMFYSA-N	316.438	4.622	30	30	DJEC	in-vitro
Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2)sc2ccccc12	4365877	YWHMWFHHINDCBK-LICLKQGHSA-N	311.366	4.564	30	30	DJEC