smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21	13389376	JXVCZFILARQPOJ-KVSKMBFKSA-N	306.365	4.730	10	40	DJCB	
CCN1CCC(=C2c3ccccc3CCc3ccccc32)[C@H]1C	1481900	NKJQZSDCCLDOQH-MRXNPFEDSA-N	303.449	4.701	10	40	DJCB	in-man
CCc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1	409175417	RHYPJQFOPQPMFE-UWVAXJGDSA-N	320.392	4.984	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21	409168635	NIYADONCGOAQFU-JTDSTZFVSA-N	309.384	4.969	10	40	DJCB	
c1ccc(-c2n[nH]cc2C2Nc3cccc4cccc(c34)N2)cc1	70453978	HVYUQBSNMUSOPF-UHFFFAOYSA-N	312.376	4.766	10	40	DJCB	
CCc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1	15018391	PXSNONVRNYDKOZ-ATVHPVEESA-N	307.418	4.619	10	40	DJCB	
CCc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21	408737442	QXTBJTDFBJDQEC-QRFRQXIXSA-N	320.392	4.984	10	40	DJCB	
CCOc1ccc(/C=C2/C=C(c3ccc(C)cc3C)OC2=O)cc1	13590723	CZTMVNCFMMMUIU-ATVHPVEESA-N	320.388	4.683	10	40	DJCB	
CCN(CC)c1ccc(/N=N/c2ccc(OC(C)=O)cc2)cc1	96191711	HEYQRBYODXTUEE-FMQUCBEESA-N	311.385	4.874	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2	101178103	FNETYLTWTZNIJX-FHSNZYRGSA-N	310.328	4.560	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@H]21	7099943	GYBNCPQYNUUIAS-NDGTYSDOSA-N	316.326	4.927	10	40	DJCB	
Cc1ccc(C)c2c1N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@H]21	409160204	WHWSAJMMWZCNTR-MDOVXXIYSA-N	319.404	4.828	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@@H]21	409165093	SFQFNYVGCCIDHS-DVOMOZLQSA-N	316.326	4.927	10	40	DJCB	
CCc1ccc(-c2ccc(/C=C3/SC(=O)NC3=S)o2)cc1	5032626	AIDYPHNPYKJVJC-NTEUORMPSA-N	315.419	4.634	10	40	DJCB	
Cc1c2cc(Br)c3ccccc3c2c[n+]2ccccc12	1609544	HDNLQPITJBHRMR-UHFFFAOYSA-N	323.213	4.803	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@H]21	409175810	VEENZDWULOECEA-FRQCXROJSA-N	309.384	4.969	10	40	DJCB	
CCOc1ccc(N2COc3ccc(C(C)(C)C)cc3C2)cc1	540467	HSDPJXIDAJAJHV-UHFFFAOYSA-N	311.425	4.739	10	40	DJCB	
O=C1/C(=C\O)c2ccccc2N1c1c(Cl)cccc1Cl	100114271	YJFIMCXUPYHVHX-NTMALXAHSA-N	306.148	4.571	10	40	DJCB	
COc1ccc(-c2nc(N)sc2/N=N/c2ccccc2)cc1	16756737	PLGVJJUFVHVQFC-FMQUCBEESA-N	310.382	4.816	10	40	DJCB	
CCCCN1c2ccc(CNC(C)C)cc2C(C)=CC1(C)C	223821634	PZGKHZHWMFJXLD-UHFFFAOYSA-N	300.490	4.987	10	40	DJCB	
CCc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@H]21	6944954	RFAZJFFBZXQAHT-KKVAFCGZSA-N	320.392	4.984	10	40	DJCB	
CCCNCc1cc2c(cc1OC)N(CCC)C(C)(C)C=C2C	223821210	VSIONCZBZLECST-UHFFFAOYSA-N	316.489	4.607	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@@H](c1ccccc1F)[C@H]1CC=C[C@H]21	4123726	KGUUTDNUDFPRBO-CKFHNAJUSA-N	323.367	4.659	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1cccnc1)[C@H]1CC=C[C@H]21	6971368	FWTDFBMUNCZAIX-HEHGZKQESA-N	316.326	4.927	10	40	DJCB	
Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N2	36081081	QKIGAMKHCCDXCO-XFQAVAEZSA-N	319.404	4.859	10	40	DJCB	
O=C1c2ccccc2C(=O)C1c1c2ccccc2nc2ccccc12	101462977	SXMNQKWHVAFGGE-UHFFFAOYSA-N	323.351	4.551	10	40	DJCB	
Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1C(=O)O)N2	409151144	GLPHKBXBGJWGOG-LPMFXHHGSA-N	305.377	4.520	10	40	DJCB	
CCCCCCN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S	2666821	GEQWFEWQSIEFKT-NXXVSJRMSA-N	309.500	4.667	10	40	DJCB	
CCc1cccc2c(/C=C3/C(=O)Nc4ccc(Cl)cc43)c[nH]c12	21902152	SQMFPLJMFJGPCS-LZYBPNLTSA-N	322.795	4.876	10	40	DJCB	
Cc1cc2nc(-c3ccc(-n4cccc4)cc3O)oc2cc1C	226281886	PJISTDOWSJEYAL-UHFFFAOYSA-N	304.349	4.608	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@@H]21	409151173	GYBNCPQYNUUIAS-BNLOLNQZSA-N	316.326	4.927	10	40	DJCB	
Cc1ccc(C2=NN[C@@H](c3c(O)ccc4ccccc34)S2)cc1	59488128	CZLRBPJYUXYMAP-LJQANCHMSA-N	320.417	4.551	10	40	DJCB	
COc1ccc(Cl)c2c1N[C@@H](c1cccnc1)[C@H]1CC=C[C@@H]21	58850850	OHUDLIJOONMZRK-IGCXYCKISA-N	312.800	4.570	10	40	DJCB	
Oc1csc2nnc(-c3ccccc3)c(-c3ccccc3)c12	383999	NXVOPFJBDOQYFF-UHFFFAOYSA-N	304.374	4.731	10	40	DJCB	
O=[N+]([O-])c1cccc2c1N[C@@H](c1ccccc1F)[C@@H]1CC=C[C@H]21	4123695	ORIUTXQFNLIBDT-XWCIJXRUSA-N	310.328	4.560	10	40	DJCB	
Cc1ccc2c(c1Nc1ccccc1)C(=O)c1ccccc1C2=O	5003097	KESAQCMKDBKYJD-UHFFFAOYSA-N	313.356	4.514	10	40	DJCB	
Cc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccc(F)cc1	94799	SECJJYFWXGKHDG-UHFFFAOYSA-N	323.367	4.609	10	40	DJCB	
COc1ccccc1[C@@H]1Nc2ccc(C(C)=O)cc2[C@@H]2C=CC[C@@H]21	14545924	JJWDAUUNONSKHU-VWKPWSFCSA-N	319.404	4.724	10	40	DJCB	
Oc1ccc(-c2csc(-c3cccc(Cl)c3)n2)cc1O	12804963	LSJUEONHLAHATN-UHFFFAOYSA-N	303.770	4.542	10	40	DJCB	
Fc1cccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]32)c1	59267138	YXWOYHFELACIKY-KEYYUXOJSA-N	301.311	4.930	10	40	DJCB	
Cc1ccccc1-n1c(CCC(=O)O)ccc1-c1cccs1	94874	VCTSHMIEPPIWOT-UHFFFAOYSA-N	311.406	4.531	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21	359348	HZXHOGSFVMQWDZ-ZRGWGRIASA-N	305.377	4.520	10	40	DJCB	
CCOc1cccc(CNc2cc(Cl)ccc2Cl)c1O	19999906	QIKFDZJWQMTXIW-UHFFFAOYSA-N	312.196	4.710	10	40	DJCB	
CCCNCc1cc2c(cc1C)N(C(C)C)C(C)(C)C[C@@H]2C	223787178	YILINZSAQHOBQC-INIZCTEOSA-N	302.506	4.995	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@H]21	6546313	FEAVRUBFRJIVQG-JMERFSKESA-N	323.367	4.659	10	40	DJCB	
CCN1c2cc(Cl)c(CNC(C)C)cc2[C@@H](C)CC1(C)C	223789618	RTYWMSBGGKHQMS-ZDUSSCGKSA-N	308.897	4.950	10	40	DJCB	
CCCNCc1cc2c(cc1F)N(C(C)C)C(C)(C)C[C@@H]2C	223787936	UPIONKKJTBPSOC-AWEZNQCLSA-N	306.469	4.826	10	40	DJCB	
CCc1ccccc1Nc1nc(-c2ccc(O)c(O)c2)cs1	2817527	ROKURQQRRXXCGI-UHFFFAOYSA-N	312.394	4.527	10	40	DJCB	
O=C1c2ccccc2C(=O)c2c(Sc3ccccc3)cccc21	3896046	FPRGJFFNVANESG-UHFFFAOYSA-N	316.381	4.613	10	40	DJCB	
Cc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@@H]3C=CC[C@H]32)cc1	251489512	SAIRPPPZTUITPR-RKVPGOIHSA-N	306.365	4.730	10	40	DJCB	
O=C1/C(=C\C=C/c2ccccc2)SC(=S)N1c1ccccc1	4508867	CMZJMGZKBBMYBY-YTLDOUCOSA-N	323.442	4.649	10	40	DJCB	
Cc1cccc(NC2=NC(=O)/C(=C/c3cc(C)ccc3C)S2)c1	97990565	MPHCECKMSWOZCC-BOPFTXTBSA-N	322.433	4.694	10	40	DJCB	
COc1ccc(-c2ccc(C)n2-c2ccc(N(C)C)cc2)cc1	228921476	XRELESNIUPDDAT-UHFFFAOYSA-N	306.409	4.527	10	40	DJCB	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2c(F)cccc2[C@@H]2C=CC[C@@H]21	226838660	SZAUYQKHIAJWBN-BWACUDIHSA-N	310.328	4.560	10	40	DJCB	
COC(=O)CCCCC(=O)c1sc2ccc(Cl)cc2c1C	575362307	TYHTUFHWAKSDRV-UHFFFAOYSA-N	324.829	4.779	10	40	DJCB	
CN(C)c1ccc([C@H](Cc2ccccc2)N2CCCCC2)cc1	5849380	GESUTZGJYLYFNT-NRFANRHFSA-N	308.469	4.522	10	40	DJCB	
CCCNCc1cc2c(cc1C)N(C(C)C)C(C)(C)C[C@H]2C	260725588	YILINZSAQHOBQC-MRXNPFEDSA-N	302.506	4.995	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@@H]21	359349	FEAVRUBFRJIVQG-NQCMUKECSA-N	323.367	4.659	10	40	DJCB	
CCCCNCc1cc(C)n(-c2cc(Cl)ccc2C)c1C	223673249	CGCYSPYZCMUNCA-UHFFFAOYSA-N	304.865	4.946	10	40	DJCB	
CCOc1cccc(CNc2ccc(Cl)c(Cl)c2)c1O	20565678	BFZZRSUFIMDBQY-UHFFFAOYSA-N	312.196	4.710	10	40	DJCB	
CC(=O)N(Cl)c1ccc(/N=N\c2ccccc2)cc1[N+](=O)[O-]	104050779	ZHHGVGHUVOFVIT-MSUUIHNZSA-N	318.720	4.517	10	40	DJCB	
Cc1cc(C=O)c(C)n1-c1cc(C(F)(F)F)ccc1Cl	2584089	LSPYILGYUXGISH-UHFFFAOYSA-N	301.695	4.579	10	40	DJCB	
CCOC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1	567394	AXUKCJOWDBXONA-UHFFFAOYSA-N	305.377	4.629	10	40	DJCB	
Cc1ccc(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)cc1	96316070	MPJSOBZFPORMCY-FMQUCBEESA-N	306.321	4.967	10	40	DJCB	
CC1=NN(c2ccccc2)C(=S)/C1=C\Nc1ccc(C)cc1	308137	IWUBFYDIQFMQOW-ATVHPVEESA-N	307.422	4.514	10	40	DJCB	
Cc1ccc(C)c([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)c1	408736187	KJYILZSLDXJXRY-GQIGUUNPSA-N	319.404	4.828	10	40	DJCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21	409151842	IFEYTHBEGYYOTC-JKIFEVAISA-N	310.328	4.560	10	40	DJCB	
COC(=O)c1ccc(C)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2	409168745	NHPNOQPROQMVEA-GUXCAODWSA-N	319.404	4.608	10	40	DJCB	
CCNCc1cc2c(cc1Cl)N(C(C)C)C(C)(C)C[C@H]2C	260725551	XYEARQRAVDNWER-CYBMUJFWSA-N	308.897	4.950	10	40	DJCB	
COc1cccc([C@@H]2Nc3ccc(C(C)=O)cc3[C@@H]3C=CC[C@@H]32)c1	6416955	BGZUQBBGERBCFZ-LQWHRVPQSA-N	319.404	4.724	10	40	DJCB	
Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	4697106	HVEDJTMSRDCWDK-FCEWJHQRSA-N	306.365	4.730	10	40	DJCB	
Cc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1-c1ccccc1	33329146	GYLLAYYAERSMGO-CPNJWEJPSA-N	314.388	4.587	10	40	DJCB	
CCCCN1CCCC[C@@H]1c1ccc(-n2c(C)ccc2C)nc1	72216786	RZGBXBGDPLRBIA-LJQANCHMSA-N	311.473	4.816	10	40	DJCB	
CC(=O)N(C)c1ccc(/N=N\c2ccc3ncccc3c2)cc1	102865880	DMUWCUMPBHNURH-MRCUWXFGSA-N	304.353	4.633	10	40	DJCB	
Cc1ccc(Nc2c(-c3ccccn3)nc3ccc(C)cn23)cc1	426768	PGYRNKIAFOZEOG-UHFFFAOYSA-N	314.392	4.757	10	40	DJCB	
Oc1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1ccccc1	5602669	VSYAFLBYNAKQDC-FQEVSTJZSA-N	314.388	4.748	10	40	DJCB	
O=C1NC(=S)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S1	13615148	HVNNTJAYCOJKHU-GHXNOFRVSA-N	321.810	4.725	10	40	DJCB	
Oc1ccc2ccccc2c1CN(Cc1ccccc1F)C1CC1	14303427	HGIQNUYWGTYEPZ-UHFFFAOYSA-N	321.395	4.849	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21	409174556	NNUHMHNKYZXHLH-ZRGWGRIASA-N	323.367	4.659	10	40	DJCB	
Clc1cccc(Nc2c(-c3ccco3)nc3ccccn23)c1	35616154	RQENBVWUGVEQRQ-UHFFFAOYSA-N	309.756	4.991	10	40	DJCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C(C)C)cc1	5470183	YAZHXWOCOAHPRF-UYRXBGFRSA-N	304.393	4.616	10	40	DJCB	
CCc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1	2464951	VPAKCAAWYQQFFA-UHFFFAOYSA-N	307.441	4.966	10	40	DJCB	
Cc1cccc(NC2=NC(=O)/C(=C\c3cc(C)ccc3C)S2)c1	13141396	MPHCECKMSWOZCC-GZTJUZNOSA-N	322.433	4.694	10	40	DJCB	
CCCNCc1cc2c(cc1F)N(C(C)C)C(C)(C)C=C2C	223821035	FGXMXFFIFTWDBH-UHFFFAOYSA-N	304.453	4.736	10	40	DJCB	
Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2C)cc1	94830	KMXVXUNOQWIIRG-UHFFFAOYSA-N	319.404	4.778	10	40	DJCB	
CCCNCc1cc2c(cc1OC)N(CCC)C(C)(C)C[C@@H]2C	223788223	HXMXNZJXZLESLQ-HNNXBMFYSA-N	318.505	4.697	10	40	DJCB	
Cc1cc(C)c2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2	4140507	LDQLPRPWQWKHCD-ZWOKBUDYSA-N	319.404	4.828	10	40	DJCB	
Cc1ccc(NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1	3251840	PHEHYVPQUHDIAN-UHFFFAOYSA-N	304.393	4.655	10	40	DJCB	
CCN(CC)CCCNc1c2ccccc2nc2ccccc12	5846839	UJTMSMCDKSEDHU-UHFFFAOYSA-N	307.441	4.532	10	40	DJCB	
Cc1ccc(Nc2c(-c3ccccn3)nc3cc(C)ccn23)cc1	426777	OKBRSFBMWSQJOI-UHFFFAOYSA-N	314.392	4.757	10	40	DJCB	
CCCC1=NN(c2ccccc2)C(=O)/C1=C(/C)Nc1ccccc1	112109503	FAOCRSMOURLTOZ-CYVLTUHYSA-N	319.408	4.575	10	40	DJCB	
COC(=O)c1cccc2c1N[C@@H](c1ccc(C)cc1)[C@H]1CC=C[C@@H]21	226660217	BDPZKEQBGVHMEA-GJYPPUQNSA-N	319.404	4.608	10	40	DJCB	
Oc1ccc(Cl)cc1CNc1ccccc1C(F)(F)F	21517413	YWMXZMLVFVZDFR-UHFFFAOYSA-N	301.695	4.677	10	40	DJCB	
Cc1ccc(C)n1-c1ccc([C@H]2CCCCN2CC(C)C)cn1	72216785	MUBRGFMPKUETEC-LJQANCHMSA-N	311.473	4.672	10	40	DJCB	
CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=C\[N+](=O)[O-])cc21	223516598	YFOFKPGWEZYCKW-FPLPWBNLSA-N	300.402	4.653	10	40	DJCB	
COC(=O)CCc1[nH]c2ccccc2c1/N=N/c1ccccc1	5320154	WNRUAWMUMITYIM-QZQOTICOSA-N	307.353	4.689	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@H]21	6963488	QZGMAZRZQQJPOH-TXPKVOOTSA-N	324.355	4.869	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21	20757597	KDSOCONBWBIUGP-GPMSIDNRSA-N	306.365	4.730	10	40	DJCB	
Cc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@@H]32)cc1	6966468	SAIRPPPZTUITPR-MPGHIAIKSA-N	306.365	4.730	10	40	DJCB	
Cc1cc(C)c2c(c1)N[C@@H](c1ccc3c(c1)OCO3)[C@H]1CC=C[C@@H]21	408737131	KMIMXSTVPOJZJH-XFQAVAEZSA-N	319.404	4.859	10	40	DJCB	
COc1ccccc1/C=C\C1Nc2cccc3cccc(c23)N1	4869647	BADHKYRWFPEZEU-SEYXRHQNSA-N	302.377	4.725	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@H]21	6963522	QZGMAZRZQQJPOH-FRQCXROJSA-N	324.355	4.869	10	40	DJCB	
S=C1NCCc2ccc(Cl)cc2[C@@H]1c1ccccc1Cl	8829084	PMHOLNWLLZXPAH-HNNXBMFYSA-N	322.260	4.598	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1C(=O)O)N2	409161403	UORVNYQSQQOCFW-SXGZJXTBSA-N	319.404	4.774	10	40	DJCB	
CCC1(c2cc(C)c(C)c(C)c2C)C(=O)c2ccccc2C1=O	408734443	YFNAYAPTJDLNHT-UHFFFAOYSA-N	306.405	4.647	10	40	DJCB	
Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(=O)O)N2	409150982	FSQNGDOCRZYRQM-SIFCLUCFSA-N	319.404	4.828	10	40	DJCB	
CCCCCCN1C(=O)/C(=C/[C@H]2CC=CCC2)SC1=S	2666823	GEQWFEWQSIEFKT-BSHRGCEOSA-N	309.500	4.667	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(=O)O)N2	409161402	UORVNYQSQQOCFW-SIFCLUCFSA-N	319.404	4.774	10	40	DJCB	
Cc1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1	37738	QSNQXUNZBMYAMH-UHFFFAOYSA-N	311.406	4.531	10	40	DJCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@H]21	6970103	IFEYTHBEGYYOTC-GRDNDAEWSA-N	310.328	4.560	10	40	DJCB	
CCCCN1c2cc(OC)c(CNCC)cc2[C@H](C)CC1(C)C	260725279	UDXHWUYFMOJTID-OAHLLOKOSA-N	318.505	4.697	10	40	DJCB	
COC(=O)c1ccc([C@@H]2Nc3c(C)cccc3[C@H]3C=CC[C@@H]32)cc1	4140490	ADEBLGYHVFGESX-KPFFTGBYSA-N	319.404	4.608	10	40	DJCB	
CCc1ccc(/C=C2/SC(Nc3ccccc3C)=NC2=O)cc1	6870908	CJRRWLULBMGYHR-SFQUDFHCSA-N	322.433	4.640	10	40	DJCB	
Cc1ccc(NC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)cc1	3307275	BGFMLJRYKZBRRQ-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	aggregator
C=C(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1	4457669	JQPWJEGBJABCDA-UHFFFAOYSA-N	318.464	4.949	10	40	DJCB	
Cc1ccc(C)n1-c1ncccc1[C@H]1CCCCN1CC(C)C	72216845	JEYGHXOLGQMURT-LJQANCHMSA-N	311.473	4.672	10	40	DJCB	
CCc1ccc(/C=C2/SC(Nc3ccc(C)cc3)=NC2=O)cc1	6870891	IGCHJEJEFIMESW-SFQUDFHCSA-N	322.433	4.640	10	40	DJCB	
CN(C)c1ccc([C@@H](Cc2ccccc2)N2CCCCC2)cc1	1668067	GESUTZGJYLYFNT-OAQYLSRUSA-N	308.469	4.522	10	40	DJCB	
Cc1ccccc1Nc1c(-c2ccccn2)nc2c(C)cccn12	427536	BOONWYNTINWAOT-UHFFFAOYSA-N	314.392	4.757	10	40	DJCB	
Cc1ccccc1/N=N/c1c(C)nc(N)nc1-c1ccccc1	100057573	JODYCTJVPQMNJH-GHVJWSGMSA-N	303.369	4.758	10	40	DJCB	
COc1cc(/C=C2/C=C(c3ccc(C)cc3C)OC2=O)ccc1C	4852799	DHYRPVIRWUSMAX-YVLHZVERSA-N	320.388	4.602	10	40	DJCB	
CCCNCc1cc2c(cc1Cl)N(CC)C(C)(C)C[C@@H]2C	223787412	PSROYCIZYYVGNA-ZDUSSCGKSA-N	308.897	4.952	10	40	DJCB	
O=C(O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1	19797858	RJVCIMWGQYPKEF-UHFFFAOYSA-N	314.344	4.830	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2	4003418	FNETYLTWTZNIJX-JCGVRSQUSA-N	310.328	4.560	10	40	DJCB	
O=C1OC(c2ccc3ccccc3c2)=C/C1=C/c1ccccc1O	32116968	AXAYCMLUDZKMHX-PDGQHHTCSA-N	314.340	4.527	10	40	DJCB	
Cc1ccc(F)cc1NC(=O)c1ccc(-n2c(C)ccc2C)cc1	3415039	OEADQWCLBKTUCC-UHFFFAOYSA-N	322.383	4.794	10	40	DJCB	
CCCNCc1cc2c(cc1C)N(CCC)C(C)(C)C=C2C	223801755	ASDGTKSFCCXYSM-UHFFFAOYSA-N	300.490	4.907	10	40	DJCB	
O=C1NC(=S)/C(=C/c2ccc(-c3ccccc3Cl)o2)S1	16771369	AYJLYTFBLOMZSM-GHXNOFRVSA-N	321.810	4.725	10	40	DJCB	
Cc1cc(C)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2	4140509	LDQLPRPWQWKHCD-QKLQHJQFSA-N	319.404	4.828	10	40	DJCB	
Cc1ccc(Nc2c(-c3ccco3)nc3ccc(C)cn23)cc1	3909788	ONWUANLEZABPOT-UHFFFAOYSA-N	303.365	4.955	10	40	DJCB	
CCCNCc1cc2c(cc1F)N(C(C)C)C(C)(C)C[C@H]2C	260725322	UPIONKKJTBPSOC-CQSZACIVSA-N	306.469	4.826	10	40	DJCB	
COc1ccc(/N=N\c2cnc(C)nc2-c2ccccc2)cc1	13140612	YOLUOOUPJSQVGB-DQRAZIAOSA-N	304.353	4.876	10	40	DJCB	
COc1cccc(-c2ccc(C)n2-c2ccc(N(C)C)cc2)c1	228978282	FGUCIWCKNZJFCC-UHFFFAOYSA-N	306.409	4.527	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2	4601352	HLIJPHZYWLPZON-RLFYNMQTSA-N	310.328	4.560	10	40	DJCB	
CCOc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1	249573	UTNVJAXGOVNKES-UHFFFAOYSA-N	323.440	4.802	10	40	DJCB	
Cc1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21	1461961	JXVCZFILARQPOJ-VDZJLULYSA-N	306.365	4.730	10	40	DJCB	
C[C@H](N[C@H](C)c1ccc(N(C)C)cc1)c1ccccc1Cl	37219088	CONRCXRZXARQDW-KGLIPLIRSA-N	302.849	4.818	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2	6944077	VDRKEWJDSWNESJ-STXHMFSFSA-N	320.392	4.984	10	40	DJCB	
CCCCC1=C/C(=C\c2ccc(-c3ccccc3OC)o2)C(=O)O1	5792228	HYWAOHXMXASPBV-BUHFOSPRSA-N	324.376	4.970	10	40	DJCB	biogenic
Cc1ccc(C)c2c1N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@@H]21	20033497	SOHPAIYAFCOCAX-MBOZVWFJSA-N	319.404	4.828	10	40	DJCB	
CCc1ccccc1NC1=NC(=O)/C(=C\c2ccc(C)cc2)S1	35042453	PDCBSCVKOALUMD-SFQUDFHCSA-N	322.433	4.640	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	408774013	VEHCJNPDTDBNDR-MBOZVWFJSA-N	320.392	4.984	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2	4601353	HLIJPHZYWLPZON-MPGHIAIKSA-N	310.328	4.560	10	40	DJCB	
Cc1ccc(C)c2c1N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@@H]21	409160209	WHWSAJMMWZCNTR-SXGZJXTBSA-N	319.404	4.828	10	40	DJCB	
Cc1cc([N+](=O)[O-])ccc1/N=N\c1ccc([N+](=O)[O-])cc1C	18101167	MWNAFHNOHYBEBV-NXVVXOECSA-N	300.274	4.535	10	40	DJCB	
COc1ccccc1-c1ccc(/C=C2/C=C(CC(C)C)OC2=O)o1	507357	WEBGTMIWGYJFAA-KAMYIIQDSA-N	324.376	4.825	10	40	DJCB	
Oc1ccc(Cl)cc1CNc1ccc(Cl)c(Cl)c1	19233081	ZJSDBKCIWYAQCV-UHFFFAOYSA-N	302.588	4.965	10	40	DJCB	
CCCCN1c2cc(Cl)c(CNC)cc2[C@H](C)CC1(C)C	260719807	MZQBYQVEAALGPP-CYBMUJFWSA-N	308.897	4.952	10	40	DJCB	
Fc1cccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@H]32)c1	17172928	YXWOYHFELACIKY-CPUCHLNUSA-N	301.311	4.930	10	40	DJCB	
CCCNCc1cc2c(cc1OC)N(C(C)C)C(C)(C)C[C@@H]2C	223788318	KENJLFMSZSVKFO-HNNXBMFYSA-N	318.505	4.695	10	40	DJCB	
Cc1cc(/N=N/c2cccc(Cl)c2C)cc(C(=O)O)c1O	70461943	SLXAFWFYYQNJHL-ISLYRVAYSA-N	304.733	4.776	10	40	DJCB	
Clc1ccc2nc(-c3ccco3)c(Nc3ccccc3)n2c1	3906260	KVBKUFIKYQIMTC-UHFFFAOYSA-N	309.756	4.991	10	40	DJCB	
Oc1ccccc1CNc1ccc(Cl)cc1C(F)(F)F	20010548	DWSOYQAPFOHVBP-UHFFFAOYSA-N	301.695	4.677	10	40	DJCB	
COC(=O)c1ccc([C@H]2Nc3c(C)cccc3[C@H]3C=CC[C@H]32)cc1	4140491	ADEBLGYHVFGESX-YVWKXTFCSA-N	319.404	4.608	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2	4003421	FNETYLTWTZNIJX-ZJNRKIDTSA-N	310.328	4.560	10	40	DJCB	
Cc1ccc(Nc2c(-c3ccco3)nc3cc(C)ccn23)cc1	3909832	USULDTJNOPZXMK-UHFFFAOYSA-N	303.365	4.955	10	40	DJCB	
Cc1ccc(C2=C/C(=C\c3cccc(Cl)c3)C(=O)O2)cc1C	409053033	WHHXRVICJAQDHC-CXUHLZMHSA-N	310.780	4.938	10	40	DJCB	
CCCNCc1cc2c(cc1F)N(CCC)C(C)(C)C[C@H]2C	260719812	NAIKALHDOPMQKU-CQSZACIVSA-N	306.469	4.828	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(F)c1)N2	409167604	IUKBHMGCMBDQNA-VKJFTORMSA-N	310.328	4.560	10	40	DJCB	
O=[N+]([O-])c1cccc2c1N[C@@H](c1ccccc1F)[C@H]1CC=C[C@H]21	4123697	ORIUTXQFNLIBDT-NVGCLXPQSA-N	310.328	4.560	10	40	DJCB	
CCOC(=O)c1cccc(-n2c(C)ccc2-c2ccccc2)c1	6870173	MHEBSKPKVVBTMN-UHFFFAOYSA-N	305.377	4.629	10	40	DJCB	
O=[N+]([O-])c1ccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc1	4110459	QCGXPWPZURKTAY-JJRVBVJISA-N	310.328	4.560	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	408774015	VEHCJNPDTDBNDR-UWVAXJGDSA-N	320.392	4.984	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@@H]21	409155390	QZGMAZRZQQJPOH-GPMSIDNRSA-N	324.355	4.869	10	40	DJCB	
CCc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1	6943643	RHYPJQFOPQPMFE-ZWOKBUDYSA-N	320.392	4.984	10	40	DJCB	
Cc1ccc(-n2c(C)cc(CNCC(C)C)c2C)cc1Cl	223673801	AKOMDROVUWIJQV-UHFFFAOYSA-N	304.865	4.802	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21	409152762	LEXLWFFOUXASJD-JTDSTZFVSA-N	323.367	4.659	10	40	DJCB	
Cc1ccc(/N=N/c2cc(C)c(O)c(C(=O)O)c2)cc1Cl	70461946	DDLIMORXJVUFHM-ISLYRVAYSA-N	304.733	4.776	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2	101280679	LGMXDHBBBILZKB-CPUCHLNUSA-N	316.326	4.927	10	40	DJCB	
COc1cccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@H]32)c1	409151737	CZXGKKFBHTVXRS-RKVPGOIHSA-N	313.347	4.800	10	40	DJCB	
Cc1cc(C=O)c(C)n1-c1ccc(Br)cc1C(C)C	113688251	BIGIGIPYBTWJOF-UHFFFAOYSA-N	320.230	4.793	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2	4168355	XSXZVZNFOJWNCU-HLIPFELVSA-N	319.404	4.774	10	40	DJCB	
COc1cc2c(cc1CNC(C)C)C(C)=CC(C)(C)N2C(C)C	223823200	QDKJNSAGBIKXRM-UHFFFAOYSA-N	316.489	4.604	10	40	DJCB	
Cc1ccc(Cl)cc1Nc1nc(-c2ccncc2)cs1	4688518	IXXCNIJLFFKDAX-UHFFFAOYSA-N	301.802	4.911	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21	1461962	SCALKYQRNSCLNJ-VDZJLULYSA-N	305.377	4.520	10	40	DJCB	
Oc1ccc(Cl)cc1CNc1cc(Cl)ccc1Cl	20550426	UZYLCPVMJYHZLV-UHFFFAOYSA-N	302.588	4.965	10	40	DJCB	
CCC1(c2cccc3ccccc23)C(=O)c2ccccc2C1=O	408733769	QDDQBBQVNLUQMG-UHFFFAOYSA-N	300.357	4.567	10	40	DJCB	
Fc1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]32)cc1	409156028	KAWWTPSIQABGMM-KEYYUXOJSA-N	301.311	4.930	10	40	DJCB	
CCOc1ccc(-c2cn3c(c2CC)-c2ccc(C)n2CC3)cc1	271222	YOADERCFFLSEMG-UHFFFAOYSA-N	320.436	4.907	10	40	DJCB	
CCc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21	1151640	SPJOVYLVKFEDSD-QRFRQXIXSA-N	320.392	4.984	10	40	DJCB	
Oc1ccc(Cl)cc1CNc1ccc(C(F)(F)F)cc1	21812996	CPDDMKMZJSQVNJ-UHFFFAOYSA-N	301.695	4.677	10	40	DJCB	
Cc1cccc(NC(=O)c2ccccc2-n2c(C)ccc2C)c1C	7468189	LUPXJSBPWCSDOV-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C)c2)cc1	408940120	BVAYSLQFKIXLCV-UHFFFAOYSA-N	319.404	4.778	10	40	DJCB	
O=Cc1ccc(Cc2ccccc2)n1Cc1ccc(Cl)cc1	226028051	HEMPJAFIQDMBFB-UHFFFAOYSA-N	309.796	4.593	10	40	DJCB	
Cc1ccc(C2=NC(=O)/C(=C/C=C/c3ccccc3)S2)cc1	1415275	BAKHDDVKDAHLFX-WIXUPIFPSA-N	305.402	4.612	10	40	DJCB	
O=C(O)c1ccccc1Nc1c2ccccc2nc2ccccc12	19799158	DYQINKYTPHRKMD-UHFFFAOYSA-N	314.344	4.830	10	40	DJCB	
Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(=O)O)N2	409151146	GLPHKBXBGJWGOG-TYILLQQXSA-N	305.377	4.520	10	40	DJCB	
Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])N2	4123653	DDTLBMYOQHHJEK-CKFHNAJUSA-N	306.365	4.730	10	40	DJCB	
Oc1ccc2ccccc2c1CN1CC[C@H](c2ccccc2)C1	16478372	VCLXWKAESVOGIE-SFHVURJKSA-N	303.405	4.535	10	40	DJCB	
Cc1ccc(N/C=C2/C=C(c3ccccc3)OC2=S)c(C)c1	100499454	RNTXORYAOUXSFM-VBKFSLOCSA-N	307.418	4.998	10	40	DJCB	
Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@@H]2CCCC[C@H]2N1	247847218	FAXYOLVJOUGVAO-NBYUQASBSA-N	307.437	4.769	10	40	DJCB	
COc1ccccc1[C@@H]1Nc2c(F)cc(F)cc2[C@@H]2C=CC[C@@H]21	409172872	MHUMOYPKQYGXRM-FHSNZYRGSA-N	313.347	4.800	10	40	DJCB	
COc1ccc(/C=C2\C=C(c3ccc(C(C)C)cc3)OC2=O)cc1	4713885	QXHIPPNEDONPJW-LDADJPATSA-N	320.388	4.800	10	40	DJCB	
CSC(=S)n1nc(C)c(/N=N/c2ccc(F)cc2)c1C	18211704	VGPMOJQCTQUSIW-FOCLMDBBSA-N	308.407	4.550	10	40	DJCB	
Cc1cc2c(n1-c1cc(Cl)cc(Cl)c1)C[C@H](C)CC2=O	6897623	QQLNQZSXHJSAHN-VIFPVBQESA-N	308.208	4.858	10	40	DJCB	
CCc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)cc1	6943532	RHYPJQFOPQPMFE-QKLQHJQFSA-N	320.392	4.984	10	40	DJCB	
CCc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)cc1	227234767	NJDLNYNHYLVXMR-UWVAXJGDSA-N	319.404	4.774	10	40	DJCB	
CCC1(CC)O[C@@H](c2ccc(N(C)C)cc2)Nc2ccccc21	58934	HAPTWPNQMPYGOW-IBGZPJMESA-N	310.441	4.909	10	40	DJCB	
CCCCN1c2cc(C)c(CNCC)cc2[C@@H](C)CC1(C)C	223785086	IEIVTSDXYXAPHT-INIZCTEOSA-N	302.506	4.997	10	40	DJCB	
Cc1cc(C)cc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1	5897420	PLDQUUSCMRNAPS-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
Cc1ccc(/C=C2/SC(Nc3cccc(C)c3C)=NC2=O)cc1	8411303	OXQNQZAQPCBIPQ-GZTJUZNOSA-N	322.433	4.694	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21	6971371	SFQFNYVGCCIDHS-HEHGZKQESA-N	316.326	4.927	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2	101178104	FNETYLTWTZNIJX-VBHSOAQHSA-N	310.328	4.560	10	40	DJCB	
COc1ccc2ccc(O)c(CN(C)[C@@H](C)c3ccccc3)c2c1	9514989	HCQGAUKSUREBDV-HNNXBMFYSA-N	321.420	4.747	10	40	DJCB	
CCCCCCn1c(NCc2ccccc2O)nc2ccccc21	13552070	HDVIDRBAWRNKMC-UHFFFAOYSA-N	323.440	4.934	10	40	DJCB	
O=C(O)[C@H](Nc1ccc(Nc2ccccc2)cc1)c1ccccc1	1735570	CHVAKTKXWMQPKW-LJQANCHMSA-N	318.376	4.668	10	40	DJCB	
CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2	4126710	GSKKZQXPDXIHTN-ZWOKBUDYSA-N	319.404	4.690	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(F)c1)N2	409167599	IUKBHMGCMBDQNA-IIDMSEBBSA-N	310.328	4.560	10	40	DJCB	
Cc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1C	4662884	AJVWKCBQPGDZCH-UHFFFAOYSA-N	312.394	4.582	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21	409174555	NNUHMHNKYZXHLH-SPYBWZPUSA-N	323.367	4.659	10	40	DJCB	
CCc1ccc([C@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@H]32)cc1	4168290	NJDLNYNHYLVXMR-SQGPQFPESA-N	319.404	4.774	10	40	DJCB	
COC(=O)c1ccc(C)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2	409168747	NHPNOQPROQMVEA-JXXFODFXSA-N	319.404	4.608	10	40	DJCB	
Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1	2522277	NDUFPAKPVKBVQO-UHFFFAOYSA-N	301.695	4.579	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2	4003420	FNETYLTWTZNIJX-LXIYXOSZSA-N	310.328	4.560	10	40	DJCB	
CC(C)NCc1cc2c(cc1F)N(C(C)C)C(C)(C)C[C@H]2C	260717165	IOMCSKQDJQBWJE-CQSZACIVSA-N	306.469	4.824	10	40	DJCB	
COc1cccc(/N=N/c2sc(N)nc2-c2ccccc2)c1	18323876	ICWLRERHAJYQMT-FMQUCBEESA-N	310.382	4.816	10	40	DJCB	
Cc1ccc(C)c(C2=C/C(=C\c3cccc(Cl)c3)C(=O)O2)c1	409053976	KYTJPBWIMJECNR-OQLLNIDSSA-N	310.780	4.938	10	40	DJCB	
CCCN1c2cc(F)c(CNC(C)C)cc2C(C)=CC1(C)C	223822693	WLULPVKCPHBXFR-UHFFFAOYSA-N	304.453	4.736	10	40	DJCB	
CN(C)c1ccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc1	7277067	CTRWQOHZVJCELE-DLIHROTGSA-N	312.501	4.591	10	40	DJCB	
CC(C)(C)CC(C)(C)c1cc(O)c(O)c(CN2CCCCC2)c1	1706300	RTSMCCDWYFYEBH-UHFFFAOYSA-N	319.489	4.798	10	40	DJCB	in-vitro
COc1ccccc1-c1ccc(C)n1-c1ccc(N(C)C)cc1	228925429	HXCWHDAOCWCXFJ-UHFFFAOYSA-N	306.409	4.527	10	40	DJCB	
CCN1C(=O)/C(=C/c2cn(CC)c3ccccc23)c2ccccc21	409207475	UTAWQABUUUPXGG-QGOAFFKASA-N	316.404	4.568	10	40	DJCB	
Cc1ccc(Cl)cc1-n1c(C)cc(CNCC(C)C)c1C	223673329	AOBALXDCZGCKKK-UHFFFAOYSA-N	304.865	4.802	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21	4172190	QQFIKDKDKKJVEU-GJYPPUQNSA-N	323.367	4.659	10	40	DJCB	
CC1=Nc2c(-c3ccccc3)c(C)nn2[C@@H](c2ccccc2O)C1	4999296	DXXVDORGAKJCJQ-QGZVFWFLSA-N	317.392	4.650	10	40	DJCB	
Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc3ccccc3c2)=NN1	28467445	DJWIYYORYIQCFG-SFHVURJKSA-N	322.795	4.638	10	40	DJCB	
Nc1nc(-c2ccccc2)c(/N=N/c2ccccc2C(=O)O)s1	4830641	GOPCMSKLJOMTAR-FMQUCBEESA-N	324.365	4.506	10	40	DJCB	
Cc1ccc2c(c1C)N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@H]21	4140512	PTWQWLFQYBEVEG-SQGPQFPESA-N	319.404	4.828	10	40	DJCB	
Cc1ccccc1Nc1c(-c2ccco2)nc2c(C)cccn12	101265042	NOZUYKHBEZEYRP-UHFFFAOYSA-N	303.365	4.955	10	40	DJCB	
O=Cc1ccc(CCc2ccccc2)n1Cc1ccc(Cl)cc1	226029016	ZJXSBYSNTMDHCD-UHFFFAOYSA-N	323.823	4.788	10	40	DJCB	
CCCN1c2cc(F)c(CNC(C)C)cc2[C@@H](C)CC1(C)C	223790126	KWSQBZNEUIZFFE-AWEZNQCLSA-N	306.469	4.826	10	40	DJCB	
O=[N+]([O-])c1cccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)c1	14165859	UVVRESXMEXLVFM-KEYYUXOJSA-N	310.328	4.560	10	40	DJCB	
Oc1ccc(Cl)cc1CNc1cccc(C(F)(F)F)c1	21501033	CXINBEUVXLJHMH-UHFFFAOYSA-N	301.695	4.677	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@@H]21	409152667	FWTDFBMUNCZAIX-XJKCOSOUSA-N	316.326	4.927	10	40	DJCB	
COC(=O)c1ccc([C@H]2Nc3c(C)cccc3[C@H]3C=CC[C@@H]32)cc1	4140489	ADEBLGYHVFGESX-IMFGXOCKSA-N	319.404	4.608	10	40	DJCB	
Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1	94870	GPCKZFBQUKPEKX-UHFFFAOYSA-N	311.406	4.531	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21	409168636	NIYADONCGOAQFU-TXPKVOOTSA-N	309.384	4.969	10	40	DJCB	
Cc1ccc(C(=O)C(=O)C23CC4CC(CC(C4)C2)C3)c(Cl)c1	8369810	PKKZCPPKGUQFCO-UHFFFAOYSA-N	316.828	4.617	10	40	DJCB	
Cc1cccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)c1	408736637	YJYKBXAPXXBDNN-GJYPPUQNSA-N	305.377	4.520	10	40	DJCB	
Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2	4140506	LDQLPRPWQWKHCD-UWVAXJGDSA-N	319.404	4.828	10	40	DJCB	
CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C	113318	YHEGUULWFOVVRG-UHFFFAOYSA-N	305.377	4.629	10	40	DJCB	
CC(C)NCc1cc2c(cc1F)N(C(C)C)C(C)(C)C[C@@H]2C	223790211	IOMCSKQDJQBWJE-AWEZNQCLSA-N	306.469	4.824	10	40	DJCB	
Cc1ccc(C)n1-c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1	226233754	WEAMAQGZZGRJHT-UHFFFAOYSA-N	307.353	4.746	10	40	DJCB	
Cc1cc(C)cc(-n2c(CCC(=O)O)ccc2-c2ccccc2)c1	408947504	NTNHXYOOWVFPRY-UHFFFAOYSA-N	319.404	4.778	10	40	DJCB	
CSc1ccc(-n2c(-c3ccccc3)cc(C(=O)O)c2C)cc1	114943	QBOWQXIOUVDLBT-UHFFFAOYSA-N	323.417	4.873	10	40	DJCB	
Nc1ccc(Nc2ccnc3ccc(C(F)(F)F)cc23)cc1	64875341	VDYQREZXDGORDO-UHFFFAOYSA-N	303.287	4.579	10	40	DJCB	
O=[N+]([O-])c1ccc(/N=N/c2[nH]c3ccccc3c2O)c(Cl)c1	4839178	NEUJDZHPMKFYHA-ISLYRVAYSA-N	316.704	4.851	10	40	DJCB	
C[C@H](N[C@@H](C)c1ccccc1Cl)c1ccc(N(C)C)cc1	37219087	CONRCXRZXARQDW-KBPBESRZSA-N	302.849	4.818	10	40	DJCB	
Cc1cccc2c1N[C@@H](c1ccc3c(c1)OCO3)[C@H]1CC=C[C@@H]21	408737376	NDCBHHFUAOVHMD-UVFQYZLESA-N	305.377	4.550	10	40	DJCB	
CCc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]32)cc1	409175414	RHYPJQFOPQPMFE-HLIPFELVSA-N	320.392	4.984	10	40	DJCB	
CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccsc1	16739964	IQSCIPWVDDNGNV-PTNGSMBKSA-N	310.422	4.580	10	40	DJCB	
CCCCC1(c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	59500916	JIYNTLUQGDWGBS-UHFFFAOYSA-N	312.796	4.847	10	40	DJCB	
CCCCCCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S	2707214	PAMBJHBJKXTONL-QINSGFPZSA-N	319.495	4.777	10	40	DJCB	
CCCCSc1ccc2c3c(onc13)-c1ccccc1C2=O	4539610	RMIKTUUCVKFXHC-UHFFFAOYSA-N	309.390	4.931	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21	32121238	HZXHOGSFVMQWDZ-SPYBWZPUSA-N	305.377	4.520	10	40	DJCB	
Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N2	36081544	ZYAALYHNXCOYDW-SIFCLUCFSA-N	305.377	4.550	10	40	DJCB	
COc1cc(/C=C2/C=C(c3ccc(C)c(C)c3)OC2=O)ccc1C	320105	QKEFBSIDILJIGH-ZDLGFXPLSA-N	320.388	4.602	10	40	DJCB	
Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1C(=O)O)N2	409150983	FSQNGDOCRZYRQM-SXGZJXTBSA-N	319.404	4.828	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2	4601349	HLIJPHZYWLPZON-DAYGRLMNSA-N	310.328	4.560	10	40	DJCB	
CCC1(c2c(C)c(C)c(C)c(C)c2C)C(=O)c2ccccc2C1=O	408733554	JOKYKJFLSZOJCZ-UHFFFAOYSA-N	320.432	4.956	10	40	DJCB	
CCCCOc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1	2976940	PKQZEYOQWGOIQG-NBVRZTHBSA-N	320.388	4.847	10	40	DJCB	
COc1ccc(OC)c(/N=N/c2c(O)ccc3ccccc23)c1	5733059	GJUABKCEXOMRPQ-FMQUCBEESA-N	308.337	4.978	10	40	DJCB	endogenous,in-man
O=C1OC(c2cccs2)=C/C1=C\c1c(O)ccc2ccccc12	409052509	ICYHFKOSRBECMT-JLHYYAGUSA-N	320.369	4.588	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@@H](c1ccccc1F)[C@@H]1CC=C[C@H]21	6546325	FEAVRUBFRJIVQG-XEKQOVJPSA-N	323.367	4.659	10	40	DJCB	
Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccccc2)o1	3909748	KVDYDRSKOLLRQY-UHFFFAOYSA-N	303.365	4.955	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@@H]21	6721367	SCALKYQRNSCLNJ-KVSKMBFKSA-N	305.377	4.520	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21	20757593	KDSOCONBWBIUGP-JTDSTZFVSA-N	306.365	4.730	10	40	DJCB	
CNCC/C=C1\c2ccccc2Sc2ccc(Cl)cc21	205489715	MFNIWJBWDRDXPK-AWNIVKPZSA-N	301.842	4.846	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2	4601347	HLIJPHZYWLPZON-HDMKZQKVSA-N	310.328	4.560	10	40	DJCB	
CCOc1ccc(/C=C2/C=C(c3ccc(CC)cc3)OC2=O)cc1	199961	KXNJKGAEUJXLCC-AQTBWJFISA-N	320.388	4.629	10	40	DJCB	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1sccc1C	85457	ARCJEWWZMAPCKX-NTEUORMPSA-N	316.813	4.516	10	40	DJCB	
O=[N+]([O-])c1cccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)c1	4110470	UVVRESXMEXLVFM-JJRVBVJISA-N	310.328	4.560	10	40	DJCB	
Cc1ccc(/C=C2\SC(Nc3ccc(C)c(C)c3)=NC2=O)cc1	5588075	ZBCDNZLLWDHCDJ-BOPFTXTBSA-N	322.433	4.694	10	40	DJCB	
CCCCN1c2ccc(CNCCC)cc2C(C)=CC1(C)C	223801517	ZOVYFNHSWQUPFB-UHFFFAOYSA-N	300.490	4.988	10	40	DJCB	
Nc1ccc(/N=N/c2cccc3c2Oc2ccccc2O3)c(N)n1	17139598	WWWIHMIRJCCOJK-QURGRASLSA-N	319.324	4.559	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2	4004291	FSQBWEBXNBGAOY-ZQIUZPCESA-N	316.326	4.927	10	40	DJCB	
Cc1ccc2c(c1C)N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21	94428	PTWQWLFQYBEVEG-UWVAXJGDSA-N	319.404	4.828	10	40	DJCB	
Oc1ccccc1C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1	13121808	SGFFIDOKYSINHW-HXUWFJFHSA-N	314.388	4.748	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2	409167966	KMCUOFZXCLRFLD-XNJGSVPQSA-N	316.326	4.927	10	40	DJCB	
Cc1cccc2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@H]21	302509	SCALKYQRNSCLNJ-SUMDDJOVSA-N	305.377	4.520	10	40	DJCB	
Cc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21	4959520	JXVCZFILARQPOJ-AYBZRNKSSA-N	306.365	4.730	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@H]21	7099966	GYBNCPQYNUUIAS-ZUCKAHLUSA-N	316.326	4.927	10	40	DJCB	
O=C1/C(=C\c2ccccc2)C(c2ccccc2)=NN1c1ccccc1	4812627	SKMUCGLPDCMKBF-SILNSSARSA-N	324.383	4.521	10	40	DJCB	
COC(=O)c1ccc(C)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2	409168743	NHPNOQPROQMVEA-GQIGUUNPSA-N	319.404	4.608	10	40	DJCB	
CCN1CCC(=C2c3ccccc3CCc3ccccc32)[C@@H]1C	2020004	NKJQZSDCCLDOQH-INIZCTEOSA-N	303.449	4.701	10	40	DJCB	in-man
O=C1OC(c2cccs2)=C/C1=C\c1cccc2ccccc12	409054144	RWAYHYOETJHMPI-RVDMUPIBSA-N	304.370	4.883	10	40	DJCB	
CN1CCCc2cc(/C=C/c3ccnc4ccccc34)ccc21	37866098	IUOSGMBZMKHNBN-CSKARUKUSA-N	300.405	4.788	10	40	DJCB	
CC[C@H](c1ccc(O)c(F)c1)[C@@H](CC)c1ccc(O)c(O)c1	2048447	KQEVCJREQULIOL-KGLIPLIRSA-N	304.361	4.630	10	40	DJCB	
Cc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21	1022860	JXKKNDYTETZPSK-IEZWGBDMSA-N	306.365	4.730	10	40	DJCB	
Cc1ccccc1/C=C1\SC(=S)N(C2CCCCC2)C1=O	59459823	QYPDDTRPXFGQLH-PTNGSMBKSA-N	317.479	4.529	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@H]21	6968699	NFNQYEDNERMVFL-MUKKUYKPSA-N	306.365	4.730	10	40	DJCB	
O=C(O)[C@@H](Nc1ccc(Nc2ccccc2)cc1)c1ccccc1	5593542	CHVAKTKXWMQPKW-IBGZPJMESA-N	318.376	4.668	10	40	DJCB	
CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2	4019522	SIJRGKYNGJHRSQ-AUSJPIAWSA-N	322.383	4.611	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@@H]21	409154013	NFNQYEDNERMVFL-RFUYNDQBSA-N	306.365	4.730	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21	409168633	NIYADONCGOAQFU-FRQCXROJSA-N	309.384	4.969	10	40	DJCB	
CC(C)c1ccc(C2=C/C(=C\c3ccc(F)cc3)C(=O)O2)cc1	4713889	ATXDQTNBCZIBTA-GZTJUZNOSA-N	308.352	4.930	10	40	DJCB	
CCc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@@H]21	409159584	RFAZJFFBZXQAHT-UVFQYZLESA-N	320.392	4.984	10	40	DJCB	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2	293657	UWPLCLHUUVTLHP-FUHIMQAGSA-N	307.368	4.855	10	40	DJCB	
COc1cc2c(cc1NCc1cc(C)on1)oc1ccccc12	24224095	XTNRILKAHWJAKQ-UHFFFAOYSA-N	308.337	4.503	10	40	DJCB	
COC(=O)c1ccc2c(c1C)N[C@H](c1ccccc1)[C@H]1CC=C[C@H]21	6960300	LSCOPPBSQTYEIW-ABSDTBQOSA-N	319.404	4.608	10	40	DJCB	
CCCN1c2cc(F)c(CNC(C)C)cc2[C@H](C)CC1(C)C	260719641	KWSQBZNEUIZFFE-CQSZACIVSA-N	306.469	4.826	10	40	DJCB	
Cc1ccc(C)n1-c1ncccc1[C@@H]1CCCCN1CC(C)C	72216844	JEYGHXOLGQMURT-IBGZPJMESA-N	311.473	4.672	10	40	DJCB	
CCc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@@H]3C=CC[C@H]32)cc1	409166820	GRSSZWIPDDVUBY-MDZRGWNJSA-N	320.392	4.984	10	40	DJCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(C(C)C)cc1	102570142	MRYGEUVZXKOCOA-CPNJWEJPSA-N	319.408	4.529	10	40	DJCB	
CCC1(c2c(C)cc(C)c(C)c2C)C(=O)c2ccccc2C1=O	408733776	QKWMLUBRZZOWGN-UHFFFAOYSA-N	306.405	4.647	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2	802427	LGMXDHBBBILZKB-JKIFEVAISA-N	316.326	4.927	10	40	DJCB	
CCCN1c2cc(OC)c(CNC(C)C)cc2[C@H](C)CC1(C)C	260722765	SKIDDUITRRIHLT-OAHLLOKOSA-N	318.505	4.695	10	40	DJCB	
Oc1ccc(-c2csc(Nc3cccc(Cl)c3)n2)cc1O	573289	HDQSFAXEEUHOSD-UHFFFAOYSA-N	318.785	4.618	10	40	DJCB	
Cc1ccc(C2=C/C(=C/c3ccc(Cl)cc3)C(=O)O2)c(C)c1	4832527	RGRGVAXSXOSICT-GDNBJRDFSA-N	310.780	4.938	10	40	DJCB	
Cc1cccc2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21	4959574	SCALKYQRNSCLNJ-AYBZRNKSSA-N	305.377	4.520	10	40	DJCB	
O=C(c1ccccc1)[C@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@@H]12	5759616	CKBZCXVANQNXFG-DAYGRLMNSA-N	309.796	4.677	10	40	DJCB	
Cc1ccc(Cc2ccc(C=O)n2Cc2ccc(Cl)cc2)cc1	226029973	UFBDTDIKBAENBC-UHFFFAOYSA-N	323.823	4.902	10	40	DJCB	
CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1)N2	4126713	GSKKZQXPDXIHTN-QKLQHJQFSA-N	319.404	4.690	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2	59267171	XSXZVZNFOJWNCU-FUHIMQAGSA-N	319.404	4.774	10	40	DJCB	
COc1cc(/N=N/c2cccc(Cl)c2C)cc(C=O)c1O	70461982	ZFBFKPNQHKTVKT-ISLYRVAYSA-N	304.733	4.591	10	40	DJCB	
CSC(=S)n1nc(C)c(/N=N\c2ccc(F)cc2)c1C	104225405	VGPMOJQCTQUSIW-NXVVXOECSA-N	308.407	4.550	10	40	DJCB	
CCCCCn1c(NCc2ccccc2O)nc2ccccc21	1798220	HIOFCMIGLAJKPN-UHFFFAOYSA-N	309.413	4.544	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@H]21	6963501	WTFSSGXRWZLRGO-NJSLBKSFSA-N	324.355	4.869	10	40	DJCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C(C)(C)C)cc1	14011437	DRQRHXFJVQLESL-RGEXLXHISA-N	318.420	4.790	10	40	DJCB	
Cc1n[nH]c(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-]	9087663	BLNPQEBOPWZMOX-FMQUCBEESA-N	322.328	4.785	10	40	DJCB	
Cc1ccc(C(=O)Oc2ccc(-n3c(C)ccc3C)cc2)cc1	295126	WVCINHFMVXJJSF-UHFFFAOYSA-N	305.377	4.622	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@@H]21	409170476	UYIQAXSHTDISJI-OHNRDTAOSA-N	305.377	4.520	10	40	DJCB	
Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C)cc2)cc1	94828	DFLMOFZKJGHINO-UHFFFAOYSA-N	319.404	4.778	10	40	DJCB	
COc1ccc2ccc(O)c(CN3CC[C@H]3c3ccccc3)c2c1	65541261	MLPPJNZCJSTOEZ-FQEVSTJZSA-N	319.404	4.501	10	40	DJCB	
Oc1ccc2ccccc2c1CNc1cnc2ccccc2c1	554314	LNVSFKTWZHFXGK-UHFFFAOYSA-N	300.361	4.706	10	40	DJCB	
Fc1cccc([C@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@@H]32)c1	4664578	YXWOYHFELACIKY-GRDNDAEWSA-N	301.311	4.930	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@H]21	6968675	NFNQYEDNERMVFL-WTANOLMUSA-N	306.365	4.730	10	40	DJCB	
CCCN1c2cc(Cl)c(CNCC)cc2[C@H](C)CC1(C)C	260725497	XEADJTQHDZBWJE-CYBMUJFWSA-N	308.897	4.952	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@@H]21	409154009	NFNQYEDNERMVFL-OHNRDTAOSA-N	306.365	4.730	10	40	DJCB	
CCCN1c2cc(C)c(CNC(C)C)cc2[C@@H](C)CC1(C)C	223789254	DWNVRHPXTJHYOU-INIZCTEOSA-N	302.506	4.995	10	40	DJCB	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2	4663101	UWPLCLHUUVTLHP-HLIPFELVSA-N	307.368	4.855	10	40	DJCB	
Cc1ccc(C)c(C2=C/C(=C\c3ccc(Cl)cc3)C(=O)O2)c1	409051080	IJIQTSMNHSPEMF-XNTDXEJSSA-N	310.780	4.938	10	40	DJCB	
CC(C)c1ccc(/C=C2/SC(=S)N(C(C)(C)C)C2=O)cc1	35040194	KXDXIEHMXDOVJI-GXDHUFHOSA-N	319.495	4.810	10	40	DJCB	
Cc1ccccc1/N=N\c1c(C)nc(N)nc1-c1ccccc1	16951202	JODYCTJVPQMNJH-FCQUAONHSA-N	303.369	4.758	10	40	DJCB	
COc1ccc(/N=N\c2sc(N)nc2-c2ccccc2)cc1	104108812	KWZAFIFHUGHTGJ-VXPUYCOJSA-N	310.382	4.816	10	40	DJCB	
CC[C@H](c1ccc(O)c(O)c1)[C@H](CC)c1ccc(O)c(F)c1	1664652	KQEVCJREQULIOL-ZIAGYGMSSA-N	304.361	4.630	10	40	DJCB	
Cc1ccc([C@H]2Nc3c(C)ccc(C(=O)O)c3[C@H]3C=CC[C@@H]32)cc1	359350	QYCOXSOPVQBWGK-TWOQFEAHSA-N	319.404	4.828	10	40	DJCB	
O=[N+]([O-])c1cccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)c1	4110472	UVVRESXMEXLVFM-ZQIUZPCESA-N	310.328	4.560	10	40	DJCB	
Cc1ccc2c(c1C)N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@@H]21	409152343	DZZJDJHSANKVNI-SXGZJXTBSA-N	319.404	4.828	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(F)c1)N2	409167600	IUKBHMGCMBDQNA-RKVPGOIHSA-N	310.328	4.560	10	40	DJCB	
CCCCN1c2cc(Cl)c(CNC)cc2[C@@H](C)CC1(C)C	223783273	MZQBYQVEAALGPP-ZDUSSCGKSA-N	308.897	4.952	10	40	DJCB	
CCc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@H]32)cc1	4168291	NJDLNYNHYLVXMR-QKLQHJQFSA-N	319.404	4.774	10	40	DJCB	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@@H]32)c1	226689090	QBIJBQIPPFSWBH-VKJFTORMSA-N	310.328	4.560	10	40	DJCB	
O=[N+]([O-])c1cccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)c1	4110471	UVVRESXMEXLVFM-VBQJREDUSA-N	310.328	4.560	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@H]21	4959575	SCALKYQRNSCLNJ-SZVBFZGTSA-N	305.377	4.520	10	40	DJCB	
CCCCN1CCCC[C@@H]1c1cccnc1-n1c(C)ccc1C	72216846	CXTYDZPDGXNLNI-LJQANCHMSA-N	311.473	4.816	10	40	DJCB	
Cc1ccc2nc(-c3ccccn3)c(Nc3ccc(F)cc3)n2c1	3909808	VZMJFGUGCKWAHA-UHFFFAOYSA-N	318.355	4.587	10	40	DJCB	
CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3	13383630	XCVWKCGUFCXDHN-AUSJPIAWSA-N	316.441	4.760	10	40	DJCB	biogenic,in-vitro
COc1cc(/C=C2\C=C(c3ccc(C)cc3C)OC2=O)ccc1C	33301690	DHYRPVIRWUSMAX-LICLKQGHSA-N	320.388	4.602	10	40	DJCB	
COC(=O)c1ccc2c(c1C)N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21	6960429	LSCOPPBSQTYEIW-SQGPQFPESA-N	319.404	4.608	10	40	DJCB	
Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@@H]2CCCC[C@@H]2N1	16956586	FAXYOLVJOUGVAO-RNQOJCNYSA-N	307.437	4.769	10	40	DJCB	
Cc1cccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)c1	94796	RXHUNISPPXVVMX-UHFFFAOYSA-N	323.367	4.609	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2	4168276	LGMXDHBBBILZKB-ZQIUZPCESA-N	316.326	4.927	10	40	DJCB	
Nc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	34746	BUROQFHRHNMPDU-UHFFFAOYSA-N	301.802	4.789	10	40	DJCB	
CCc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@@H]3C=CC[C@@H]32)cc1	409166816	GRSSZWIPDDVUBY-GJYPPUQNSA-N	320.392	4.984	10	40	DJCB	
C[C@H](Sc1nccs1)c1nnc(-c2cccc(Cl)c2)o1	71910338	OYWUHIRTNVUCLV-QMMMGPOBSA-N	323.830	4.700	10	40	DJCB	
COC(=O)c1ccc2c(c1C)N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21	409153200	LSCOPPBSQTYEIW-MBOZVWFJSA-N	319.404	4.608	10	40	DJCB	
O=C1N=C(c2ccccc2)S/C1=C\c1ccc2ccccc2c1	287998	XASVKZMZIKLRQM-AQTBWJFISA-N	315.397	4.901	10	40	DJCB	
O=C(c1ccccc1)[C@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@H]12	5759618	CKBZCXVANQNXFG-MPGHIAIKSA-N	309.796	4.677	10	40	DJCB	
Cc1ccc(C)c2c1N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21	20033493	SOHPAIYAFCOCAX-ABSDTBQOSA-N	319.404	4.828	10	40	DJCB	
COc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1OC	58928476	BGLAFZMGIAXITM-UVFQYZLESA-N	307.393	4.530	10	40	DJCB	
FC(F)Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1	70453950	XQDATKQLBFZYGX-UHFFFAOYSA-N	312.319	4.977	10	40	DJCB	
S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCCC1	180400	YZTBTZNAEKVACW-UHFFFAOYSA-N	305.830	4.761	10	40	DJCB	
CCc1c(-c2ccc(OC)cc2)cn2c1-c1ccc(C)n1CC2	507447	DYWIRDSCFUCWBW-UHFFFAOYSA-N	306.409	4.517	10	40	DJCB	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2	1515184	UWPLCLHUUVTLHP-UWVAXJGDSA-N	307.368	4.855	10	40	DJCB	
CN(Cc1ccc(Cl)cc1)Cc1c(O)ccc2ccccc12	6786530	XYWRBPKBAQIINM-UHFFFAOYSA-N	311.812	4.831	10	40	DJCB	
Cc1cccc2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21	14165862	SCALKYQRNSCLNJ-IEZWGBDMSA-N	305.377	4.520	10	40	DJCB	
CCC1(c2c(C)c(C)cc(C)c2C)C(=O)c2ccccc2C1=O	408733985	UEDZJTLFZMLKKT-UHFFFAOYSA-N	306.405	4.647	10	40	DJCB	
Nc1ncc(/N=N\c2ccccc2Cl)c(-c2ccccc2)n1	100425536	IYSNZQJZBZZHRV-DQRAZIAOSA-N	309.760	4.795	10	40	DJCB	
CCCCCCN1C(=O)/C(=C/c2ccccc2F)SC1=S	2666913	OTKZDUHVBCPSLJ-KAMYIIQDSA-N	323.458	4.607	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@@H](c1ccccc1F)[C@H]1CC=C[C@@H]21	5612539	KGUUTDNUDFPRBO-BIENJYKASA-N	323.367	4.659	10	40	DJCB	
CC(=O)N(C(C)=O)c1ccc(/N=N\c2ccccc2C)cc1C	16362544	YIEDSISPYKQADU-VXPUYCOJSA-N	309.369	4.618	10	40	DJCB	
CCOC(=O)CCCC(=O)c1sc2ccc(Cl)cc2c1C	575362089	ASZQWUOBEHWNIR-UHFFFAOYSA-N	324.829	4.779	10	40	DJCB	
Oc1c([C@H](c2cccs2)N2CCCCC2)ccc2cccnc12	20507271	SEQAWAGFJKHOJR-GOSISDBHSA-N	324.449	4.577	10	40	DJCB	
CCCCCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S	2666815	CHUJMLPRLXGPQG-KAMYIIQDSA-N	323.458	4.607	10	40	DJCB	
COc1ccccc1[C@@H]1Nc2c(F)cc(F)cc2[C@@H]2C=CC[C@H]21	409172874	MHUMOYPKQYGXRM-SNUQEOBHSA-N	313.347	4.800	10	40	DJCB	
C[C@H]1c2ccsc2CCN1Cc1c(O)ccc2ccccc12	23854484	VQLARIGYLSVNPR-ZDUSSCGKSA-N	309.434	4.726	10	40	DJCB	
CCCCN1c2cc(Cl)c(CNC)cc2C(C)=CC1(C)C	223798199	SFFRZCKRRKAIGP-UHFFFAOYSA-N	306.881	4.861	10	40	DJCB	
Cc1cc(C)c2oc(-c3ccc(-n4cccc4)cc3O)nc2c1	226281879	UDISTSDKBMLULG-UHFFFAOYSA-N	304.349	4.608	10	40	DJCB	
Oc1ccc2ccccc2c1CN1CC[C@@H](c2ccccc2)C1	16478369	VCLXWKAESVOGIE-GOSISDBHSA-N	303.405	4.535	10	40	DJCB	
[N-]=[N+]=N[P@@]1(=O)OC(c2ccccc2)=CCN1c1ccccc1	5707108	DFOMIQWZCLKTLU-JOCHJYFZSA-N	312.269	4.983	10	40	DJCB	
Cc1ccc(C2=C/C(=C\c3ccc(Cl)cc3)C(=O)O2)c(C)c1	8572834	RGRGVAXSXOSICT-XNTDXEJSSA-N	310.780	4.938	10	40	DJCB	
Cc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1C	408945091	KCACSRGADCVVGB-UHFFFAOYSA-N	319.404	4.778	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2	101280670	LGMXDHBBBILZKB-KEYYUXOJSA-N	316.326	4.927	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@@H]21	409165094	SFQFNYVGCCIDHS-XJKCOSOUSA-N	316.326	4.927	10	40	DJCB	
CCc1ccccc1NC(=O)c1cccc(-n2c(C)ccc2C)c1	7468201	JLJWWAZEGSHAOI-UHFFFAOYSA-N	318.420	4.909	10	40	DJCB	
Cc1ccc(C(=O)C(=O)c2ccc(C)cc2Cl)c(Cl)c1	8369817	LHZPSTVVGXOVAK-UHFFFAOYSA-N	307.176	4.676	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@H]21	4123725	KGUUTDNUDFPRBO-NJSLBKSFSA-N	323.367	4.659	10	40	DJCB	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(F)c1)N2	4676927	ZYHQOPDEMJRKKP-HLIPFELVSA-N	307.368	4.855	10	40	DJCB	
CCCCN1c2cc(F)c(CNCC)cc2[C@@H](C)CC1(C)C	223785893	UMETUJVYRLCXLR-AWEZNQCLSA-N	306.469	4.828	10	40	DJCB	
S=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCC1	126650	LTRCXISQOXRLRM-UHFFFAOYSA-N	305.830	4.761	10	40	DJCB	
CCCCCCOc1ccc(/C=C2/SC(S)=NC2=O)cc1	59272230	WPNFEOLNZDWAAJ-SDNWHVSQSA-N	321.467	4.546	10	40	DJCB	
CCCNCc1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C	223674867	HQIVLPUNSQYTQE-UHFFFAOYSA-N	310.363	4.613	10	40	DJCB	
CCc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1	408949063	QHYBXKATFZYNTO-UHFFFAOYSA-N	319.404	4.724	10	40	DJCB	
Cc1cc(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)no1	9206297	FJNALSYWJBXLOA-FMQUCBEESA-N	306.325	4.651	10	40	DJCB	
CCc1ccc(C2=C/C(=C/c3ccc(C)c(OC)c3)C(=O)O2)cc1	199964	YZACTTYQAIAFJC-WQRHYEAKSA-N	320.388	4.547	10	40	DJCB	
CCN(CC)c1ccc(/N=N/c2ccc(NC(C)=O)cc2)cc1	96191709	LCSQYLWYXDHJLH-QZQOTICOSA-N	310.401	4.907	10	40	DJCB	
CCCCN1c2cc(OC)c(CNCC)cc2C(C)=CC1(C)C	223801119	GFAMOOIAXZHQSC-UHFFFAOYSA-N	316.489	4.607	10	40	DJCB	
Cc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)[nH]1	574748	SKNWDEXRSLSQRP-CPNJWEJPSA-N	314.388	4.850	10	40	DJCB	
CCn1nccc1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1	101342090	RJOVZBGIMYTFRK-QURGRASLSA-N	319.368	4.571	10	40	DJCB	
Oc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1O	12804968	AGBIYNFCHAEZIU-UHFFFAOYSA-N	303.770	4.542	10	40	DJCB	
Cc1cc2c(cc1CNC(C)C)[C@@H](C)CC(C)(C)N2C(C)C	223789330	UOYKWKXUGXARCI-INIZCTEOSA-N	302.506	4.994	10	40	DJCB	
CCN(CC)c1ccc(/N=N/c2nc3ccccc3n2C)cc1	4725860	FAXYEVJTWSTZGK-QZQOTICOSA-N	307.401	4.835	10	40	DJCB	
CSc1ccc(/C=C2/C=C(c3ccc(F)cc3)OC2=O)cc1	14406224	AAEFUKWTPWUFMF-UVTDQMKNSA-N	312.365	4.529	10	40	DJCB	
CC(=O)N(C)c1ccc(/N=N/c2ccc3ncccc3c2)cc1	17857871	DMUWCUMPBHNURH-QZQOTICOSA-N	304.353	4.633	10	40	DJCB	
Nc1ccc(/N=N\c2cccc3c2Oc2ccccc2O3)c(N)n1	104229738	WWWIHMIRJCCOJK-DQRAZIAOSA-N	319.324	4.559	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@@H](c1ccccc1F)[C@@H]1CC=C[C@@H]21	96006218	FEAVRUBFRJIVQG-VLXJIEOASA-N	323.367	4.659	10	40	DJCB	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(F)c1)N2	4676924	ZYHQOPDEMJRKKP-UWVAXJGDSA-N	307.368	4.855	10	40	DJCB	
Cc1cc(C)cc(NC(=O)c2ccccc2-n2c(C)ccc2C)c1	7468171	OKDLKOHXGTZRCF-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
Cc1cc(Cl)ccc1/N=N/c1cc(C)c(O)c(C(=O)O)c1	70461947	NUZOFNXOXFYMRE-ISLYRVAYSA-N	304.733	4.776	10	40	DJCB	
Cc1cccc(C)c1Nc1c(-c2ccccn2)nc2ccccn12	201187	QXNRUILQSWKHJS-UHFFFAOYSA-N	314.392	4.757	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2	13381886	FNETYLTWTZNIJX-VFVRVIDISA-N	310.328	4.560	10	40	DJCB	
Nc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1	67321813	UFUXBZVDNXFXDK-UHFFFAOYSA-N	301.802	4.789	10	40	DJCB	
Fc1cccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@H]32)c1	4664577	YXWOYHFELACIKY-VBQJREDUSA-N	301.311	4.930	10	40	DJCB	
CCCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)SC1=S	9188425	YGFKSEMMBUIGME-KAMYIIQDSA-N	319.495	4.595	10	40	DJCB	
Cc1cc2c(cc1/C=C\[N+](=O)[O-])[C@H](C)CC(C)(C)N2C(C)C	223611289	CIVCFXTUFQVFHS-WBTMPAOCSA-N	302.418	4.743	10	40	DJCB	
Cc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1C	4688521	NDLAGFSPRSLTSW-UHFFFAOYSA-N	316.455	4.518	10	40	DJCB	
CCCN1c2cc(OC)c(CNC(C)C)cc2[C@@H](C)CC1(C)C	223790615	SKIDDUITRRIHLT-HNNXBMFYSA-N	318.505	4.695	10	40	DJCB	
CCN(CC)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1	118416581	KTZQPPQTSSGPMO-UHFFFAOYSA-N	300.789	4.994	10	40	DJCB	
Cc1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@H]21	4959521	JXVCZFILARQPOJ-SZVBFZGTSA-N	306.365	4.730	10	40	DJCB	
Oc1c([C@@H](c2cccs2)N2CCCCC2)ccc2cccnc12	20507273	SEQAWAGFJKHOJR-SFHVURJKSA-N	324.449	4.577	10	40	DJCB	
COc1ccc2ccc(O)c(CN3CC[C@@H]3c3ccccc3)c2c1	65541257	MLPPJNZCJSTOEZ-HXUWFJFHSA-N	319.404	4.501	10	40	DJCB	
Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2	81150	DDTLBMYOQHHJEK-IQUTYRLHSA-N	306.365	4.730	10	40	DJCB	
CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2	4019524	SIJRGKYNGJHRSQ-BXTJHSDWSA-N	322.383	4.611	10	40	DJCB	
CCc1ccc(-c2ccc(/C=C3\SC(=O)NC3=S)o2)cc1	12414280	AIDYPHNPYKJVJC-ZROIWOOFSA-N	315.419	4.634	10	40	DJCB	
Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1	359736	VFNQQDMMYMYSLD-UHFFFAOYSA-N	323.367	4.722	10	40	DJCB	aggregator
CCc1ccc2oc(-c3ccc(-n4cccc4)cc3O)nc2c1	226281906	FLULKCPUPOZMHL-UHFFFAOYSA-N	304.349	4.554	10	40	DJCB	
Cc1ccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1	15015254	ONQANSTVUADLOX-PTNGSMBKSA-N	317.479	4.529	10	40	DJCB	
Oc1ccc(Cl)cc1[C@H]1CC(c2ccc3ccccc3c2)=NN1	28467449	DJWIYYORYIQCFG-GOSISDBHSA-N	322.795	4.638	10	40	DJCB	
Cc1cc(C)cc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)c1	7468166	PNWFBIUVQHQNRV-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
CCCNCc1cc2c(cc1C)N(CCC)C(C)(C)C[C@@H]2C	223787092	HBIVBGLCAJDMKU-INIZCTEOSA-N	302.506	4.997	10	40	DJCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(C(C)C)cc1	103557460	YAZHXWOCOAHPRF-CPNJWEJPSA-N	304.393	4.616	10	40	DJCB	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2	84466	AVWYSRYYFKXWEG-SIFCLUCFSA-N	307.368	4.855	10	40	DJCB	
Cc1ccccc1NC(=O)c1cc(C)n(-c2ccccc2C)c1C	33019641	AGMMYORRWIWKAA-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@@H]21	409165139	TTYQTKAZIOYRSP-LPMFXHHGSA-N	309.384	4.969	10	40	DJCB	
CCn1ccc(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)n1	11738268	UCLNHWATCBWTGA-QZQOTICOSA-N	319.368	4.571	10	40	DJCB	
Cc1ccc(-c2cnc(SCc3ccc(F)cc3)n2C)cc1	44085587	OJAOMVFFARATCC-UHFFFAOYSA-N	312.413	4.827	10	40	DJCB	
Oc1ccc(Cl)cc1CNc1cccc(OC(F)(F)F)c1	21050102	FYNLUFROMXUMJA-UHFFFAOYSA-N	317.694	4.556	10	40	DJCB	
CCc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1	33302267	DPCYTLIZUORDTG-PDGQHHTCSA-N	324.811	4.709	10	40	DJCB	
O=C1OC(c2ccc(Cl)cc2)=C/C1=C\C=C\c1ccccc1	171628	PELJWDDIRVGICS-LHQXNBGVSA-N	308.764	4.878	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@H]21	6546318	FEAVRUBFRJIVQG-QUJCMNEKSA-N	323.367	4.659	10	40	DJCB	
COc1ccccc1[C@@H]1Nc2c(F)cc(F)cc2[C@H]2C=CC[C@@H]21	8169420	MHUMOYPKQYGXRM-ZJNRKIDTSA-N	313.347	4.800	10	40	DJCB	
Cc1ccc(C)c(-n2c(CCC(=O)O)ccc2-c2ccccc2)c1	408944274	IXLSTSYHGLESLR-UHFFFAOYSA-N	319.404	4.778	10	40	DJCB	
Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2	409158291	XWIAHSSEWKPSAQ-PEBVRCNWSA-N	301.311	4.930	10	40	DJCB	
O=C1OC(c2cccc3ccccc23)=C/C1=C/c1ccc(F)cc1	408723233	ROKYVSWYDRZOTC-VBKFSLOCSA-N	316.331	4.960	10	40	DJCB	
O=C1/C(=C\c2ccccc2)N=C(c2ccccc2)N1c1ccccc1	102299	FANWRBCDDXMKRD-CAPFRKAQSA-N	324.383	4.521	10	40	DJCB	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2c(F)cccc2[C@H]2C=CC[C@@H]21	14478108	SZAUYQKHIAJWBN-NVGCLXPQSA-N	310.328	4.560	10	40	DJCB	
Cc1ccc(C(=O)C(=O)c2ccc(C)c(Cl)c2)c(Cl)c1	8369815	RZRFJLYWGCWCDO-UHFFFAOYSA-N	307.176	4.676	10	40	DJCB	
CCc1ccc(NC2=NC(=O)/C(=C/c3cccc(C)c3)S2)cc1	39870219	SMOFUZABMQFHTL-ATVHPVEESA-N	322.433	4.640	10	40	DJCB	
O=C(c1ccccc1)[C@@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@H]21	5759617	CKBZCXVANQNXFG-HDMKZQKVSA-N	309.796	4.677	10	40	DJCB	
COc1cc2c(cc1CNC(C)C)[C@@H](C)CC(C)(C)N2C(C)C	223790704	AUWLIGDYWNOEOC-HNNXBMFYSA-N	318.505	4.694	10	40	DJCB	
CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2C)cc1	1780666	GMEBKRPJRUGDMP-UHFFFAOYSA-N	321.469	4.518	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2	13381885	FNETYLTWTZNIJX-SNUQEOBHSA-N	310.328	4.560	10	40	DJCB	
COc1cc(/C=C2\C=C(c3cc(C)ccc3C)OC2=O)ccc1C	409053057	WQXAUYKQYRFKID-LICLKQGHSA-N	320.388	4.602	10	40	DJCB	
O=C1NC(=S)/C(=C/c2cccc(Oc3ccccc3)c2)S1	15057000	LNHJJSGWVRZFLV-UVTDQMKNSA-N	313.403	4.604	10	40	DJCB	
CCCN1c2cc(OC)c(CNC(C)C)cc2C(C)=CC1(C)C	223823105	DPGLBAHXRGEGDE-UHFFFAOYSA-N	316.489	4.605	10	40	DJCB	
Cc1ccc(C)c2c1N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21	4639597	SOHPAIYAFCOCAX-FUHIMQAGSA-N	319.404	4.828	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@@H]21	409165141	TTYQTKAZIOYRSP-TYILLQQXSA-N	309.384	4.969	10	40	DJCB	
COc1cc(/N=N/c2ccc(Cl)cc2C)cc(C=O)c1O	70461979	OSVJNDFVZBUPPS-ISLYRVAYSA-N	304.733	4.591	10	40	DJCB	
Oc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)cc1	17315908	QFAHQNWUNXVQES-NRFANRHFSA-N	314.388	4.748	10	40	DJCB	
Cc1ccn2c(Nc3ccc(F)cc3)c(-c3ccco3)nc2c1	3909848	KDJVNDHWGRBDNC-UHFFFAOYSA-N	307.328	4.785	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2	4168273	LGMXDHBBBILZKB-GRDNDAEWSA-N	316.326	4.927	10	40	DJCB	
Cc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@H]32)cc1	6966460	SAIRPPPZTUITPR-DAYGRLMNSA-N	306.365	4.730	10	40	DJCB	
Oc1cc(-n2cccc2)ccc1-c1nc2cc(Cl)ccc2o1	226281927	YQNVBRFBPLFXIV-UHFFFAOYSA-N	310.740	4.645	10	40	DJCB	
O=C(/N=N/c1ccccc1)Nc1ccc(Br)cc1	17130347	KJZRCQXEPZXZEG-WUKNDPDISA-N	304.147	4.765	10	40	DJCB	
Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCC[C@@H]2N1	6598115	FAXYOLVJOUGVAO-LMCOJAPRSA-N	307.437	4.769	10	40	DJCB	
CCN1c2cc(Cl)c(CNC(C)C)cc2[C@H](C)CC1(C)C	260722710	RTYWMSBGGKHQMS-CYBMUJFWSA-N	308.897	4.950	10	40	DJCB	
Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3)cc1	390822648	FRKCHTIEERPQER-UHFFFAOYSA-N	315.372	4.579	10	40	DJCB	
Oc1ccccc1[C@H]1C[C@H](c2ccccc2)[C@H]2CCCC[C@@H]2N1	5769807	FAXYOLVJOUGVAO-RSPOEFSDSA-N	307.437	4.769	10	40	DJCB	
CCNCc1cc2c(cc1Cl)N(C(C)C)C(C)(C)C[C@@H]2C	223785420	XYEARQRAVDNWER-ZDUSSCGKSA-N	308.897	4.950	10	40	DJCB	
CCCNCc1cc2c(cc1OC)N(C(C)C)C(C)(C)C=C2C	223821251	DTNDOJXOBMDHLS-UHFFFAOYSA-N	316.489	4.605	10	40	DJCB	
CCc1cccc2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21	4172106	BDICVPOUDKGURW-QRFRQXIXSA-N	319.404	4.774	10	40	DJCB	
CC1=CC(C)(C)N(C(C)C)c2cc(C)c(CNC(C)C)cc21	223821943	CNDHJBZZBGEJEB-UHFFFAOYSA-N	300.490	4.903	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccnc1)N2	3644748	LGMXDHBBBILZKB-VBQJREDUSA-N	316.326	4.927	10	40	DJCB	
Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc(C(C)C)cc1	41543211	LXDIQURFFQZBAS-UHFFFAOYSA-N	309.331	4.963	10	40	DJCB	
Cc1ccc(-c2nc3ccccn3c2Nc2ccccc2C)o1	3906236	NIGYABOOHIQLMM-UHFFFAOYSA-N	303.365	4.955	10	40	DJCB	
Oc1ccc2ccccc2c1CN(Cc1cccs1)C1CC1	26636732	GEIGCWKYRKHHJR-UHFFFAOYSA-N	309.434	4.772	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@@H](c1ccccc1)[C@H]1CC=C[C@@H]21	408869900	SQFRMOZTTHGJER-GJYPPUQNSA-N	305.377	4.520	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21	409155394	QZGMAZRZQQJPOH-JTDSTZFVSA-N	324.355	4.869	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@@H](c1ccccc1F)[C@H]1CC=C[C@@H]21	4030037	FEAVRUBFRJIVQG-QHRIQVFBSA-N	323.367	4.659	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccn1)N2	409167964	KMCUOFZXCLRFLD-PBFPGSCMSA-N	316.326	4.927	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@@H]21	409175811	VEENZDWULOECEA-GPMSIDNRSA-N	309.384	4.969	10	40	DJCB	
COc1ccccc1[C@@H]1Nc2c(F)cc(F)cc2[C@H]2C=CC[C@H]21	8169411	MHUMOYPKQYGXRM-VEVIJQCQSA-N	313.347	4.800	10	40	DJCB	
CCOC(=O)c1cccc2c1N[C@@H](c1ccccc1)[C@H]1CC=C[C@@H]21	408736200	KYOJYFYNKWRALC-GJYPPUQNSA-N	319.404	4.690	10	40	DJCB	
O=C1OC(c2ccc(-c3ccccc3)cc2)=C/C1=C\c1ccco1	409052646	LIGCGGIFWRRDQE-QGOAFFKASA-N	314.340	4.928	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1cccnc1)[C@H]1CC=C[C@@H]21	409152664	FWTDFBMUNCZAIX-DVOMOZLQSA-N	316.326	4.927	10	40	DJCB	
CCC1(CC)O[C@H](c2ccc(N(C)C)cc2)Nc2ccccc21	58933	HAPTWPNQMPYGOW-LJQANCHMSA-N	310.441	4.909	10	40	DJCB	
Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	4008026	ZJHLKJLAMBBYBN-BXWFABGCSA-N	306.365	4.730	10	40	DJCB	
COc1ccc(/N=N/c2sc(N)nc2-c2ccccc2)cc1	16926489	KWZAFIFHUGHTGJ-FMQUCBEESA-N	310.382	4.816	10	40	DJCB	
CCOc1cccc(CNc2cc(Cl)cc(Cl)c2)c1O	21018384	DLIJXCVWDGMRMW-UHFFFAOYSA-N	312.196	4.710	10	40	DJCB	
Cc1ccn2c(Nc3ccc(F)cc3)c(-c3ccccn3)nc2c1	3911556	LVQKVQKIAUNNEF-UHFFFAOYSA-N	318.355	4.587	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@H]21	4123727	KGUUTDNUDFPRBO-KSMMKXTCSA-N	323.367	4.659	10	40	DJCB	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(F)cc2[C@@H]2C=CC[C@H]21	250186448	GRDLBGBBMQJSAV-SNUQEOBHSA-N	310.328	4.560	10	40	DJCB	
COc1cc2c(cc1CNC(C)C)[C@H](C)CC(C)(C)N2C(C)C	223790761	AUWLIGDYWNOEOC-OAHLLOKOSA-N	318.505	4.694	10	40	DJCB	
CCCN1c2cc(Cl)c(CNCC)cc2[C@@H](C)CC1(C)C	223785330	XEADJTQHDZBWJE-ZDUSSCGKSA-N	308.897	4.952	10	40	DJCB	
Cc1cccc([C@@H]2Nc3c(ccc(C(=O)O)c3C)[C@@H]3C=CC[C@@H]32)c1	408861607	DKMFBCQLMVZCEZ-UWVAXJGDSA-N	319.404	4.828	10	40	DJCB	
Cc1cc(C)c2c(c1)N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@@H]21	409169077	PMPWNXTZBCOVFP-SXGZJXTBSA-N	319.404	4.828	10	40	DJCB	
O=C1/C(=C\C=C\c2ccccc2)SC(=S)N1c1ccccc1	13476505	CMZJMGZKBBMYBY-NJKRNUQASA-N	323.442	4.649	10	40	DJCB	
Cc1cc2c(n1-c1cc(Cl)cc(Cl)c1)C[C@@H](C)CC2=O	2512787	QQLNQZSXHJSAHN-SECBINFHSA-N	308.208	4.858	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	408774011	VEHCJNPDTDBNDR-HLIPFELVSA-N	320.392	4.984	10	40	DJCB	
Cc1ccc(C)c2c1N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@H]21	409160200	WHWSAJMMWZCNTR-AVYPCKFXSA-N	319.404	4.828	10	40	DJCB	
CC1(C)C[C@@H]2C[C@@](C)(CN2Cc2c(O)ccc3ccccc23)C1	1085394	ZKFWBQZWZFPJSL-IIBYNOLFSA-N	309.453	4.946	10	40	DJCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@@H]21	409151840	IFEYTHBEGYYOTC-CKEIUWERSA-N	310.328	4.560	10	40	DJCB	
Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2	5811831	LDQLPRPWQWKHCD-MBOZVWFJSA-N	319.404	4.828	10	40	DJCB	
CN(Cc1c(O)ccc2ccccc12)[C@@H]1CCc2ccccc21	23199793	CALKPNRSWZTFPS-HXUWFJFHSA-N	303.405	4.665	10	40	DJCB	
COc1ccc(C2=C/C(=C\c3ccc(C(C)C)cc3)C(=O)O2)cc1	408741986	MHQUQPBSPUBADS-LDADJPATSA-N	320.388	4.800	10	40	DJCB	
Oc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)cc1	4727086	QFAHQNWUNXVQES-OAQYLSRUSA-N	314.388	4.748	10	40	DJCB	
CCCCN1c2cc(F)c(CNCC)cc2[C@H](C)CC1(C)C	260725307	UMETUJVYRLCXLR-CQSZACIVSA-N	306.469	4.828	10	40	DJCB	
O=[N+]([O-])c1cccc2c1N[C@@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21	4714156	WTNZLFKAPPZCIH-VBQJREDUSA-N	310.328	4.560	10	40	DJCB	
CCCNCc1cc2c(cc1F)N(CCC)C(C)(C)C=C2C	223802633	VIKHCLRYVJDACK-UHFFFAOYSA-N	304.453	4.737	10	40	DJCB	
Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2	4697104	HVEDJTMSRDCWDK-BXWFABGCSA-N	306.365	4.730	10	40	DJCB	
CCc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@@H]32)cc1	4168294	NJDLNYNHYLVXMR-ZWOKBUDYSA-N	319.404	4.774	10	40	DJCB	
CCc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@H]32)cc1	6943583	GRSSZWIPDDVUBY-FCEWJHQRSA-N	320.392	4.984	10	40	DJCB	
CCN(CC)c1ccc(CNc2ccnc3ccccc23)cc1	1683234	KULWGPIYQLUANB-UHFFFAOYSA-N	305.425	4.693	10	40	DJCB	
O=C1OC(c2ccc3ccccc3c2)=C/C1=C/c1ccccc1F	408722826	NQHOAYGHHYVMSM-PDGQHHTCSA-N	316.331	4.960	10	40	DJCB	
Nc1ccc(Oc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1	1207860	YWBOADWWDTWLMW-UHFFFAOYSA-N	301.349	4.604	10	40	DJCB	
Cc1c(Cl)cccc1-n1c(C)cc(CNCC(C)C)c1C	223672195	JTLCPHUTEIWQKV-UHFFFAOYSA-N	304.865	4.802	10	40	DJCB	
Cc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1	4600901	LMJVMVCQHQVJDB-UHFFFAOYSA-N	313.356	4.514	10	40	DJCB	
Cc1cccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)c1C	7468184	BPDJJBOVOYRUNC-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
Cc1ccc2nc(-c3ccc(C)o3)c(Nc3ccccc3)n2c1	3909784	DZBNWWYTLIQSQH-UHFFFAOYSA-N	303.365	4.955	10	40	DJCB	
C(=C/c1nc(-c2ccc(-n3cccc3)cc2)no1)\c1ccccc1	4167888	DGEYQIBPSFPTPW-MDWZMJQESA-N	313.360	4.698	10	40	DJCB	
O=C1OC(c2ccccc2)=C/C1=C\c1ccc(Cl)cc1Cl	32116596	WLQLZDVCJSAMMX-MDWZMJQESA-N	317.171	4.975	10	40	DJCB	
CCOc1ccc(-c2cn3c(c2C)-c2ccc(C)n2CC3)cc1	271214	NMHWILUPCOAOBB-UHFFFAOYSA-N	306.409	4.653	10	40	DJCB	
CCCCN1c2cc(C)c(CNCC)cc2[C@H](C)CC1(C)C	260717108	IEIVTSDXYXAPHT-MRXNPFEDSA-N	302.506	4.997	10	40	DJCB	
Oc1c(Cl)cc(Cl)cc1[C@H](c1ccccc1)N1CCCC1	32801382	FSVHXEZIOSQDFI-INIZCTEOSA-N	322.235	4.884	10	40	DJCB	
O=[N+]([O-])c1cccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)c1	1461885	UVVRESXMEXLVFM-GRDNDAEWSA-N	310.328	4.560	10	40	DJCB	
COc1ccc(Cl)c2c1N[C@@H](c1ccncc1)[C@H]1CC=C[C@H]21	4758656	HYYVVFYGGYWNIF-DCGLDWPTSA-N	312.800	4.570	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@H]21	6971384	SFQFNYVGCCIDHS-WOSRLPQWSA-N	316.326	4.927	10	40	DJCB	
Oc1ccccc1CNc1ccc(Cl)c(C(F)(F)F)c1	37009886	GYKVVODCKLRATE-UHFFFAOYSA-N	301.695	4.677	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])N2	6943992	VDRKEWJDSWNESJ-QEEYODRMSA-N	320.392	4.984	10	40	DJCB	
O=C1c2ccccc2C(=O)c2cc3c(cc21)sc1ccccc13	4973204	GTQCZMZQLQCVNV-UHFFFAOYSA-N	314.365	4.830	10	40	DJCB	
CN(C)c1ccc(/C=C/c2nc3ccc(N(C)C)cc3s2)cc1	82150649	MJUUNUGPLWUXRC-KPKJPENVSA-N	323.465	4.599	10	40	DJCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc2ccccc12	101477166	IJGUBFMDAYWGLY-XSFVSMFZSA-N	312.372	4.646	10	40	DJCB	
Cc1cccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c1	9189192	GLGCXUFBPDSLEK-PTNGSMBKSA-N	317.479	4.529	10	40	DJCB	
Cc1cc(C(=O)N(C)c2ccccc2)c(C)n1-c1ccccc1F	25464701	DTMLSZVBAWWACU-UHFFFAOYSA-N	322.383	4.510	10	40	DJCB	
C[C@H](N[C@H](C)c1ccccc1Cl)c1ccc(N(C)C)cc1	37219089	CONRCXRZXARQDW-UONOGXRCSA-N	302.849	4.818	10	40	DJCB	
COc1cccc(-n2c(C)ccc2-c2ccc(OC)c(F)c2)c1	199744233	MEIXRJGHZFTMDQ-UHFFFAOYSA-N	311.356	4.609	10	40	DJCB	
CCSc1ncc(-c2ccc(OC)cc2)n1Cc1ccccc1	44085441	CMKCTBZONVUPDU-UHFFFAOYSA-N	324.449	4.719	10	40	DJCB	
Oc1ccccc1[C@@H]1C[C@@H](c2ccccc2)[C@H]2CCCC[C@@H]2N1	6598003	FAXYOLVJOUGVAO-GTAWCEEGSA-N	307.437	4.769	10	40	DJCB	
CC(=O)N(Cl)c1ccc(/N=N/c2ccccc2)cc1[N+](=O)[O-]	18206245	ZHHGVGHUVOFVIT-WUKNDPDISA-N	318.720	4.517	10	40	DJCB	
O=C1c2ccc3ccccc3c2C(=O)c2ccc3ccccc3c21	4769058	JJICAJDVPJCZAY-UHFFFAOYSA-N	308.336	4.768	10	40	DJCB	
O=C1c2ccccc2C(=O)c2cc(-c3ccc(Cl)cc3)ccc21	5699389	XMZWGZOUBDJOEI-UHFFFAOYSA-N	318.759	4.782	10	40	DJCB	
CCc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	98720	AUAHZKCBEFNCBU-QKLQHJQFSA-N	320.392	4.984	10	40	DJCB	
CC[n+]1c(/C=C/N2CCCc3ccccc32)sc2ccccc21	1307720	URSFCMOGJAJHIA-UHFFFAOYSA-N	321.469	4.632	10	40	DJCB	
COc1cccc(/C=C2\C=C(c3ccc(C(C)C)cc3)OC2=O)c1	17264712	PCMOBICACLMJDW-WOJGMQOQSA-N	320.388	4.800	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21	409175448	RLZNBEGYISLJLI-ZRGWGRIASA-N	323.367	4.659	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1[N+](=O)[O-])N2	409165239	VDRKEWJDSWNESJ-SXGZJXTBSA-N	320.392	4.984	10	40	DJCB	
CC(C)CN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S	1446656	ISZHWTAEGDMOCZ-DHDCSXOGSA-N	319.495	4.667	10	40	DJCB	
Cc1cc(CNCC(C)C)c(C)n1-c1cccc(C(F)(F)F)c1	223674958	QIDIOYZHVGGSLI-UHFFFAOYSA-N	324.390	4.859	10	40	DJCB	
Oc1c(C2=NCCO2)cc2ccccc2c1/N=N\c1ccccc1	4697445	UWSXTDLBZNVEOV-DQRAZIAOSA-N	317.348	4.738	10	40	DJCB	
C[C@H](NCc1ccc(N(C)C)cc1)c1cccc2ccccc12	22787553	QARKCQNDLRWRHE-INIZCTEOSA-N	304.437	4.757	10	40	DJCB	
Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1ccc(Cl)c(Cl)c1	559504	XUHKZVVDWISXIF-AATRIKPKSA-N	311.168	4.648	10	40	DJCB	
Cc1ccc([C@@H]2Nc3c(ccc(C(=O)O)c3C)[C@@H]3C=CC[C@@H]32)cc1	4363244	PTVNBGNXUYSSTK-UWVAXJGDSA-N	319.404	4.828	10	40	DJCB	
COc1ccc(-c2ccc(C)n2-c2ccc(N(C)C)cc2)cc1F	228980153	BILDRVKMIOUUKG-UHFFFAOYSA-N	324.399	4.666	10	40	DJCB	
Cc1ccc(C2=C/C(=C\c3ccccc3Cl)C(=O)O2)c(C)c1	409053975	KYMXQPBQEVLROM-XNTDXEJSSA-N	310.780	4.938	10	40	DJCB	
Cc1cccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1C	5898135	ODCGRNLXQRPVBW-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
Cc1cc(O)c(CN(C2CC2)[C@@H]2CCc3ccccc32)cc1C	60030946	MLFWFKYPCLYXKP-HXUWFJFHSA-N	307.437	4.661	10	40	DJCB	
Fc1ccc(NCc2ccc(N3CCCC3)cc2)cc1Cl	35018415	CMRLSZIXNXGFJC-UHFFFAOYSA-N	304.796	4.691	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@H]21	6963535	WTFSSGXRWZLRGO-KSMMKXTCSA-N	324.355	4.869	10	40	DJCB	
O=C(/N=N\c1ccccc1)Nc1ccc(Br)cc1	104224964	KJZRCQXEPZXZEG-MSUUIHNZSA-N	304.147	4.765	10	40	DJCB	
O=C(c1ccccc1)[C@@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@@H]21	5759619	CKBZCXVANQNXFG-RLFYNMQTSA-N	309.796	4.677	10	40	DJCB	
Oc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1O	573291	OLGBXMUEWLMPMA-UHFFFAOYSA-N	318.785	4.618	10	40	DJCB	
CCCNCc1cc2c(cc1OC)N(C(C)C)C(C)(C)C[C@H]2C	260719607	KENJLFMSZSVKFO-OAHLLOKOSA-N	318.505	4.695	10	40	DJCB	
Fc1cccc([C@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@H]32)c1	4664576	YXWOYHFELACIKY-JJRVBVJISA-N	301.311	4.930	10	40	DJCB	
Cc1ccc(C2=C/C(=C\c3cccc(Cl)c3)C(=O)O2)c(C)c1	409052308	JHYBWEFPPMDNIB-OQLLNIDSSA-N	310.780	4.938	10	40	DJCB	
Cc1cc2c(n1-c1ccc(Cl)c(Cl)c1)C[C@H](C)CC2=O	6793010	INAJPCNHNXZJFE-VIFPVBQESA-N	308.208	4.858	10	40	DJCB	
O=C1c2ccccc2C(=O)c2c1ccc1sc3ccccc3c21	66091776	RMZJRTCONARKDY-UHFFFAOYSA-N	314.365	4.830	10	40	DJCB	
COC(=O)c1ccccc1/N=N/Nc1ccc(C)c(Cl)c1	17023279	BBBQODHWQZLOSL-UHFFFAOYSA-N	303.749	4.546	10	40	DJCB	
CCc1ccc(NC2=NC(=O)/C(=C/c3ccccc3C)S2)cc1	39870218	POKSAGVLEZBDOK-ATVHPVEESA-N	322.433	4.640	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@@H]21	111441684	KGUUTDNUDFPRBO-LPMFXHHGSA-N	323.367	4.659	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@H]21	6715049	HZXHOGSFVMQWDZ-YZVOILCLSA-N	305.377	4.520	10	40	DJCB	
CCCNCc1cc2c(cc1F)N(CCC)C(C)(C)C[C@@H]2C	223787858	NAIKALHDOPMQKU-AWEZNQCLSA-N	306.469	4.828	10	40	DJCB	
CCCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(C)s1	100320376	PRFFYHAODOVMPE-FOWTUZBSSA-N	310.422	4.643	10	40	DJCB	
Cc1ccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc1C	7468175	KINKSYHGAADXPQ-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
Oc1c(Cl)cc(Cl)cc1[C@@H](c1ccccc1)N1CCCC1	32801385	FSVHXEZIOSQDFI-MRXNPFEDSA-N	322.235	4.884	10	40	DJCB	
Cc1ccc(C)n1-c1ccc([C@@H]2CCCCN2CC(C)C)cn1	72216784	MUBRGFMPKUETEC-IBGZPJMESA-N	311.473	4.672	10	40	DJCB	
Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(F)cc2)cc1	94859	LGQCXWQRMIKQCD-UHFFFAOYSA-N	323.367	4.609	10	40	DJCB	
CCOc1cccc(CN[C@H](C)c2cccc3ccccc23)c1O	58392631	YLYRGTNJBKTRAG-OAHLLOKOSA-N	321.420	4.795	10	40	DJCB	
CC[C@H](c1ccc(O)c(O)c1)[C@@H](CC)c1ccc(O)c(F)c1	1664651	KQEVCJREQULIOL-UONOGXRCSA-N	304.361	4.630	10	40	DJCB	
CCc1ccccc1NC(=O)c1ccccc1-n1c(C)ccc1C	9371596	UMNDCEJUMBLMDY-UHFFFAOYSA-N	318.420	4.909	10	40	DJCB	
CCc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@@H]21	409159583	RFAZJFFBZXQAHT-NBQZKYEYSA-N	320.392	4.984	10	40	DJCB	
Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2	4639593	LDQLPRPWQWKHCD-FUHIMQAGSA-N	319.404	4.828	10	40	DJCB	
Oc1ccccc1C1=NN(c2ccccc2)[C@H](c2ccccc2)C1	13121807	SGFFIDOKYSINHW-FQEVSTJZSA-N	314.388	4.748	10	40	DJCB	
Cc1ccc([C@H]2Nc3c(C)ccc(C(=O)O)c3[C@@H]3C=CC[C@H]23)cc1	38193395	QYCOXSOPVQBWGK-GQIGUUNPSA-N	319.404	4.828	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(F)c1)N2	409167602	IUKBHMGCMBDQNA-RVKKMQEKSA-N	310.328	4.560	10	40	DJCB	
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1ccccc1Cl	5417255	CBZKKIGHEHLWCZ-BOPFTXTBSA-N	324.811	4.763	10	40	DJCB	
Cc1cc(C(=O)C(Cl)(Cl)Cl)c(C)n1-c1ccccc1	3200322	YQPLECAVMKNVPA-UHFFFAOYSA-N	316.615	4.647	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@@H]21	409170478	UYIQAXSHTDISJI-RFUYNDQBSA-N	305.377	4.520	10	40	DJCB	
Cc1ccc2c(c1C)N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21	1461993	PTWQWLFQYBEVEG-FUHIMQAGSA-N	319.404	4.828	10	40	DJCB	
Cc1ccc2c(c1C)N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21	4140510	PTWQWLFQYBEVEG-ABSDTBQOSA-N	319.404	4.828	10	40	DJCB	
O=C1c2ccccc2C(=O)c2c1c1ccccc1c1ccccc21	4768996	SZMVHOFGIOFVTO-UHFFFAOYSA-N	308.336	4.768	10	40	DJCB	
CCN(CC)c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1	6869660	WRQSBFFSUHQVFI-UHFFFAOYSA-N	312.501	4.591	10	40	DJCB	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2c(F)cccc2[C@@H]2C=CC[C@H]21	250203743	SZAUYQKHIAJWBN-PSTGCABASA-N	310.328	4.560	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@@H]21	409165339	WTFSSGXRWZLRGO-LPMFXHHGSA-N	324.355	4.869	10	40	DJCB	
CCN(CC)c1ccc(CNc2ccc3c(c2)ncn3CC)cc1	423340	GPGCJEGPLWKQII-UHFFFAOYSA-N	322.456	4.515	10	40	DJCB	
Cc1cccc2nc(-c3ccccn3)c(Nc3ccc(F)cc3)n12	3909765	JPSJJWRBXNNWCJ-UHFFFAOYSA-N	318.355	4.587	10	40	DJCB	
Cc1cc(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)on1	12422544	RYIZLSSDUFUFTO-FMQUCBEESA-N	306.325	4.651	10	40	DJCB	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@@H]21	14477957	GRDLBGBBMQJSAV-ZJNRKIDTSA-N	310.328	4.560	10	40	DJCB	
O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccccc1Cl	43078774	ZRVYEZAURKDKTG-UKTHLTGXSA-N	317.171	4.975	10	40	DJCB	
COc1ccc(Cl)c2c1N[C@@H](c1ccccn1)[C@H]1CC=C[C@@H]21	58850848	LISGMSUUJFAQGD-BWACUDIHSA-N	312.800	4.570	10	40	DJCB	
Cc1ccc(/C=C2/SC(Nc3ccc(C)cc3C)=NC2=O)cc1	8411297	WGTBHAKDCAQIIS-GZTJUZNOSA-N	322.433	4.694	10	40	DJCB	
CCCNCc1cc2c(cc1Cl)N(CC)C(C)(C)C[C@H]2C	260722548	PSROYCIZYYVGNA-CYBMUJFWSA-N	308.897	4.952	10	40	DJCB	
CN(C)c1ccc(/N=N/c2nc3ccccc3n2C)c(Cl)c1	4786142	BEMFMAZSVDHBGL-FMQUCBEESA-N	313.792	4.708	10	40	DJCB	
C[C@@H]1Cc2ccccc2N1/C=C/C1=[N+](C)c2ccccc2C1(C)C	38611022	HRPFVPLQLXAHTA-MRXNPFEDSA-N	317.456	4.658	10	40	DJCB	
CCCC1=C/C(=C/c2ccc(-c3ccccc3OC)o2)C(=O)O1	507477	RIIYKTIFYMSKGL-SEYXRHQNSA-N	310.349	4.579	10	40	DJCB	aggregator
CCn1c(-c2ccc(OC)cc2)cnc1SCc1ccccc1	44085630	CIBUCKPDEYXJKK-UHFFFAOYSA-N	324.449	4.871	10	40	DJCB	
Cc1nnsc1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1	4584567	GGJDRFJFSZFCDJ-FMQUCBEESA-N	323.381	4.514	10	40	DJCB	
Cc1cccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)c1C	408941627	DZJAUSYAIZTCQL-UHFFFAOYSA-N	319.404	4.778	10	40	DJCB	
Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2	36080989	PFLUUTNAKZWCLL-GJYPPUQNSA-N	305.377	4.520	10	40	DJCB	
CC(C)Cn1c(/C=C/c2ccc(N(C)C)cc2)nc2ccccc21	5235208	AIJPUURJLNSATM-SDNWHVSQSA-N	319.452	4.929	10	40	DJCB	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@H]21	14477955	GRDLBGBBMQJSAV-VEVIJQCQSA-N	310.328	4.560	10	40	DJCB	
CCc1cccc2c(/C=C3/C(=O)Nc4cc(Cl)ccc43)c[nH]c12	573461	LFSYREGNTJJRGX-LZYBPNLTSA-N	322.795	4.876	10	40	DJCB	
COc1ccc(N(Cc2ccccc2)Cc2c(C)noc2C)cc1	57623523	YSLXFGGGPNSRTA-UHFFFAOYSA-N	322.408	4.507	10	40	DJCB	
O=C1/C(=C/c2ccccc2)C(c2ccccc2)=NN1c1ccccc1	32224753	SKMUCGLPDCMKBF-CAPFRKAQSA-N	324.383	4.521	10	40	DJCB	
O=C1OC(c2ccc3ccccc3c2)=C/C1=C/c1ccc(F)cc1	408722350	HNXAPVLNLRLGIB-WQRHYEAKSA-N	316.331	4.960	10	40	DJCB	
Ic1ccc(/N=N\c2ccccc2)cc1	100433432	FZGGOXVHDTXWIK-PFONDFGASA-N	308.122	4.707	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@@H]21	409152755	LEXLWFFOUXASJD-GPMSIDNRSA-N	323.367	4.659	10	40	DJCB	
Nc1ccc(Oc2ccnc3cc(C(F)(F)F)ccc23)cc1	64875278	IIGWISFGERNRHS-UHFFFAOYSA-N	304.271	4.628	10	40	DJCB	
CCNCc1cc2c(cc1Cl)N(C(C)C)C(C)(C)C=C2C	223800202	MAFMNSKCVCVKSU-UHFFFAOYSA-N	306.881	4.860	10	40	DJCB	
Cc1cccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)c1	226887528	MSFZRZWROBJJLX-GJYPPUQNSA-N	306.365	4.730	10	40	DJCB	
Cc1ccc2c(c1C)N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@@H]21	409152340	DZZJDJHSANKVNI-SIFCLUCFSA-N	319.404	4.828	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2	4168268	LGMXDHBBBILZKB-JJRVBVJISA-N	316.326	4.927	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2	4623305	LGMXDHBBBILZKB-CKEIUWERSA-N	316.326	4.927	10	40	DJCB	
Cc1nn(-c2ccccc2)c(C)c1/N=N/c1cccnc1Cl	100150249	CCQPXKOAWFONIL-FMQUCBEESA-N	311.776	4.953	10	40	DJCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1cccc2ccccc12	409053646	NULLENAUVYZCJG-SFQUDFHCSA-N	316.331	4.960	10	40	DJCB	
Oc1ccc(O)c2c1N=NC21c2ccccc2Oc2ccccc21	5732118	WZGLLGFNWAQZNW-UHFFFAOYSA-N	316.316	4.593	10	40	DJCB	
CC(C)(C)/C=C/N=N/Nc1ccccc1C(=O)NC(C)(C)C	17141720	OGOHNRVVDPCSAW-VAWYXSNFSA-N	302.422	4.554	10	40	DJCB	
Cc1ccc(Nc2c(-c3ccccn3)nc3cccc(C)n23)cc1	3909750	LPDMVULPSZEHFT-UHFFFAOYSA-N	314.392	4.757	10	40	DJCB	
COc1cc(Cl)c(C)cc1NCc1cc(Cl)ccc1O	20546112	ATDUSCAUTHGCMK-UHFFFAOYSA-N	312.196	4.628	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@H]21	409165138	TTYQTKAZIOYRSP-KSMMKXTCSA-N	309.384	4.969	10	40	DJCB	
CSc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc1	463419	MKHLDQSAJCOVGT-WJDWOHSUSA-N	308.402	4.698	10	40	DJCB	
COc1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1OC	14479284	AIKVKEGVMRSWGB-XFQAVAEZSA-N	321.420	4.839	10	40	DJCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@H]21	6970089	IFEYTHBEGYYOTC-JJRVBVJISA-N	310.328	4.560	10	40	DJCB	
Cc1cc(C)c2c(c1)N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21	4151381	CCGQZCZMAOQAAK-ZWOKBUDYSA-N	319.404	4.828	10	40	DJCB	
Cc1cc2c(cc1/C=C\[N+](=O)[O-])[C@@H](C)CC(C)(C)N2C(C)C	223611231	CIVCFXTUFQVFHS-DANTVBBOSA-N	302.418	4.743	10	40	DJCB	
Cc1ccc2c(c1C)N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21	4140511	PTWQWLFQYBEVEG-ZWOKBUDYSA-N	319.404	4.828	10	40	DJCB	
COC(=O)c1ccc([C@@H]2Nc3c(C)cccc3[C@@H]3C=CC[C@H]32)cc1	13389468	ADEBLGYHVFGESX-HQRMLTQVSA-N	319.404	4.608	10	40	DJCB	
Cc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@@H]3C=CC[C@@H]32)cc1	58929305	SAIRPPPZTUITPR-VKJFTORMSA-N	306.365	4.730	10	40	DJCB	
O=C(O)c1cc(/N=N/c2ccc(Cl)c(Cl)c2)ccc1O	70462745	WJDBUVLMQYZYHD-WUKNDPDISA-N	311.124	4.813	10	40	DJCB	
Cc1cc(-n2c(C)ccc2-c2ccccc2)cc([N+](=O)[O-])c1C	408743673	UEZJMEIIDXFEER-UHFFFAOYSA-N	306.365	4.978	10	40	DJCB	
CCCCNCc1cc(C)n(-c2cccc(Cl)c2C)c1C	223672111	CSAOEAGSYWBKCE-UHFFFAOYSA-N	304.865	4.946	10	40	DJCB	
O=C1NC(=S)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S1	13615144	VURVLMIQBMKYOF-GHXNOFRVSA-N	321.810	4.725	10	40	DJCB	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\C=C\c1ccccc1	13517238	PQPLMTQVKJOXNZ-BIMFAPAISA-N	322.795	4.702	10	40	DJCB	
Oc1ccc(Cl)cc1CNc1cc(Cl)cc(Cl)c1	20559283	JIGKLUJWEBRQRY-UHFFFAOYSA-N	302.588	4.965	10	40	DJCB	
Cc1ccc(C)c2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21	4172114	SOHPAIYAFCOCAX-UWVAXJGDSA-N	319.404	4.828	10	40	DJCB	
CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2cc(C)ccc21	5027448	MUEZLBWKARGZTQ-UHFFFAOYSA-N	317.456	4.692	10	40	DJCB	
CN1CCCc2cc(/C=C\c3ccnc4ccccc34)ccc21	17323941	IUOSGMBZMKHNBN-NTMALXAHSA-N	300.405	4.788	10	40	DJCB	
COC(=O)c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@@H]32)cc1	4455938	WKEYSLKSQAMKKJ-UWVAXJGDSA-N	319.404	4.608	10	40	DJCB	
c1ccc(-c2nc(CN3CCCCC3)[nH]c2-c2ccccc2)cc1	5532114	NZDWIBGZTQGVON-UHFFFAOYSA-N	317.436	4.730	10	40	DJCB	
Cc1cc(=O)oc2cc(O)c(/N=N/c3ccc(Cl)cc3)cc12	4109571	GDLMUUVYXFNGIB-VHEBQXMUSA-N	314.728	4.876	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2	409167962	KMCUOFZXCLRFLD-IIYDPXPESA-N	316.326	4.927	10	40	DJCB	
Cc1nc(N)sc1-c1csc(Nc2ccc(Cl)cc2)n1	4116963	UVOYRRXVWKDTKA-UHFFFAOYSA-N	322.846	4.554	10	40	DJCB	
COc1cc(N)ccc1Nc1c2ccccc2nc2ccccc12	5393054	ZFZIUGOGRMNHQT-UHFFFAOYSA-N	315.376	4.722	10	40	DJCB	
S=C1NCCc2ccc(Cl)cc2[C@H]1c1ccccc1Cl	8829083	PMHOLNWLLZXPAH-OAHLLOKOSA-N	322.260	4.598	10	40	DJCB	
Cc1ccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1F	5688490	MOQFOGSCHIBJCR-UHFFFAOYSA-N	322.383	4.794	10	40	DJCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(C(C)(C)C)cc1	101696848	DRQRHXFJVQLESL-XMHGGMMESA-N	318.420	4.790	10	40	DJCB	
COc1cccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@@H]32)c1	8168458	CZXGKKFBHTVXRS-MPGHIAIKSA-N	313.347	4.800	10	40	DJCB	
Cc1cc2c(cc1CNC(C)C)[C@H](C)CC(C)(C)N2C(C)C	223789385	UOYKWKXUGXARCI-MRXNPFEDSA-N	302.506	4.994	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21	6963528	KDSOCONBWBIUGP-FRQCXROJSA-N	306.365	4.730	10	40	DJCB	
CCN(CC)c1ccc(CNc2ccc(F)c(Cl)c2)cc1	20310601	ZISITGBPPFJFHT-UHFFFAOYSA-N	306.812	4.937	10	40	DJCB	
COc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1	1043196	CFNHDBSFANUKKQ-UHFFFAOYSA-N	303.405	4.902	10	40	DJCB	
O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2	4003419	FNETYLTWTZNIJX-VEVIJQCQSA-N	310.328	4.560	10	40	DJCB	
Cc1ccc(C2=NN[C@H](c3c(O)ccc4ccccc34)S2)cc1	59488127	CZLRBPJYUXYMAP-IBGZPJMESA-N	320.417	4.551	10	40	DJCB	
CC1(C)C[C@@H]2C[C@](C)(CN2Cc2c(O)ccc3ccccc23)C1	100417816	ZKFWBQZWZFPJSL-IERDGZPVSA-N	309.453	4.946	10	40	DJCB	
CCc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@H]21	6944858	RFAZJFFBZXQAHT-IIMJZQEZSA-N	320.392	4.984	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccn1)N2	802461	KMCUOFZXCLRFLD-IGCXYCKISA-N	316.326	4.927	10	40	DJCB	
Fc1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@H]32)cc1	409156030	KAWWTPSIQABGMM-VBQJREDUSA-N	301.311	4.930	10	40	DJCB	
CC(C)n1c(NCc2cc(Cl)ccc2O)nc2ccccc21	520864	BFCCZMNFROWULC-UHFFFAOYSA-N	315.804	4.588	10	40	DJCB	
CCCCCn1c(NCc2cc(C)ccc2O)nc2ccccc21	13537115	LPLJROHLFFGBSA-UHFFFAOYSA-N	323.440	4.853	10	40	DJCB	
CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1	100075051	RLUWRGLWLRZYQC-NTCAYCPXSA-N	310.422	4.580	10	40	DJCB	
CN(C)c1ccc(/N=N/c2ccccc2Br)cc1	100559609	GRUMPROWLYTPSY-WUKNDPDISA-N	304.191	4.931	10	40	DJCB	
CCCCN1c2cc(OC)c(CNCC)cc2[C@@H](C)CC1(C)C	223786320	UDXHWUYFMOJTID-HNNXBMFYSA-N	318.505	4.697	10	40	DJCB	
CC(C)c1cccc(NCc2cc(Br)ccc2O)c1	44836134	LMKXLBPNJBWUDI-UHFFFAOYSA-N	320.230	4.890	10	40	DJCB	
Nc1ccc(Oc2ccnc3ccc(C(F)(F)F)cc23)cc1	64875275	XOFJEFPVDGVSIJ-UHFFFAOYSA-N	304.271	4.628	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@@H]21	409165340	WTFSSGXRWZLRGO-TYILLQQXSA-N	324.355	4.869	10	40	DJCB	
CCC(CC)NC(=O)c1cc(-n2c(C)ccc2C)ccc1Cl	9112532	VUGNRNYZAHZALF-UHFFFAOYSA-N	318.848	4.666	10	40	DJCB	
OCc1ccc(CC2CCCCC2)n1Cc1ccc(Cl)cc1	226024396	HLUPUJCPOYDCIR-UHFFFAOYSA-N	317.860	4.805	10	40	DJCB	
COC(=O)c1ccc([C@@H]2Nc3c(C)cccc3[C@H]3C=CC[C@H]32)cc1	94404	ADEBLGYHVFGESX-POAQFYNOSA-N	319.404	4.608	10	40	DJCB	
COc1cccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]32)c1	409151743	CZXGKKFBHTVXRS-VKJFTORMSA-N	313.347	4.800	10	40	DJCB	
Cc1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21	4959519	JXVCZFILARQPOJ-HHXXYDBFSA-N	306.365	4.730	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@@H]21	32121181	FEAVRUBFRJIVQG-VPZZIHKRSA-N	323.367	4.659	10	40	DJCB	
CC(C)c1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1	5371656	KXDXIEHMXDOVJI-UVTDQMKNSA-N	319.495	4.810	10	40	DJCB	
O=C1/C(=C/c2ccccc2)N=C(c2ccccc2)N1c1ccccc1	102306	FANWRBCDDXMKRD-SILNSSARSA-N	324.383	4.521	10	40	DJCB	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2c(F)cccc2[C@H]2C=CC[C@H]21	14478106	SZAUYQKHIAJWBN-XWCIJXRUSA-N	310.328	4.560	10	40	DJCB	
CCOc1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1	83526301	XNUYSTGSYNOMGU-UHFFFAOYSA-N	312.196	4.710	10	40	DJCB	
CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C\c1cccs1	17917618	RLUWRGLWLRZYQC-QINSGFPZSA-N	310.422	4.580	10	40	DJCB	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2	4117455	AVWYSRYYFKXWEG-STXHMFSFSA-N	307.368	4.855	10	40	DJCB	
Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	1187462	ZJHLKJLAMBBYBN-FCEWJHQRSA-N	306.365	4.730	10	40	DJCB	
CCc1nnc(Nc2c3ccccc3nc3ccccc23)s1	4151279	AIKDVQRKSXLRBC-UHFFFAOYSA-N	306.394	4.546	10	40	DJCB	
CN(Cc1c(O)ccc2ccccc12)Cc1c[nH]c2ccccc12	1569518	AGJVTQPICZNUFO-UHFFFAOYSA-N	316.404	4.659	10	40	DJCB	
CCc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@@H]32)cc1	6943701	GRSSZWIPDDVUBY-BXWFABGCSA-N	320.392	4.984	10	40	DJCB	
Cc1ccc(C2=C/C(=C\c3ccc(OC(C)C)cc3)C(=O)O2)cc1	408742511	PJRZAQMNAQUJOI-LDADJPATSA-N	320.388	4.764	10	40	DJCB	
Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2	409158298	XWIAHSSEWKPSAQ-PSTGCABASA-N	301.311	4.930	10	40	DJCB	
CN(C)c1ccc(C(=C2C=CC=C2)c2ccc(N(C)C)cc2)cc1	14982215	XBQPPZADIJTFCX-UHFFFAOYSA-N	316.448	4.747	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@@H](c1ccccc1)[C@H]1CC=C[C@@H]21	4030034	HZXHOGSFVMQWDZ-VCBZYWHSSA-N	305.377	4.520	10	40	DJCB	
Nc1ccc(Oc2ccnc3c(C(F)(F)F)cccc23)cc1	64875288	HZJNSLGQCHLPPV-UHFFFAOYSA-N	304.271	4.628	10	40	DJCB	
O=[N+]([O-])c1ccc(/N=N\c2nnc(Cl)c3ccccc23)cc1	100501568	QLGHSDOTBIDQBA-VLGSPTGOSA-N	313.704	4.607	10	40	DJCB	
Nc1ccc(Nc2ccnc3c(C(F)(F)F)cccc23)cc1	64875351	BRUQMDOAVJZYOX-UHFFFAOYSA-N	303.287	4.579	10	40	DJCB	
Cc1cc2c(n1-c1ccc(Cl)c(Cl)c1)C[C@@H](C)CC2=O	2512779	INAJPCNHNXZJFE-SECBINFHSA-N	308.208	4.858	10	40	DJCB	
CCc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21	4181989	SPJOVYLVKFEDSD-POAQFYNOSA-N	320.392	4.984	10	40	DJCB	
Cc1ccc(-c2ccc(F)c(F)c2)n1-c1ccc(N(C)C)cc1	228930020	UDLISKSDLVKZTB-UHFFFAOYSA-N	312.363	4.797	10	40	DJCB	
Cc1ccc(C)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1	4607721	OJWUDTBROXFDNA-UHFFFAOYSA-N	312.394	4.582	10	40	DJCB	
CCc1ccc(NC2=NC(=O)/C(=C\c3ccc(C)cc3)S2)cc1	35042450	QPVMMIGAOGQKAU-SFQUDFHCSA-N	322.433	4.640	10	40	DJCB	
Cc1ccc2c(c1S/C=C\Cl)C(=O)c1ccccc1C2=O	13403400	TWIUKFRNINBUOX-HJWRWDBZSA-N	314.793	4.573	10	40	DJCB	
Cc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)c(C)c1	408939808	BNLFATRCNBUMRP-UHFFFAOYSA-N	319.404	4.778	10	40	DJCB	
COC(=O)c1ccc2c(c1C)N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21	409153199	LSCOPPBSQTYEIW-FUHIMQAGSA-N	319.404	4.608	10	40	DJCB	
CCc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2	4455924	AUAHZKCBEFNCBU-ZWOKBUDYSA-N	320.392	4.984	10	40	DJCB	
CCCNCc1cc2c(cc1OC)N(CCC)C(C)(C)C[C@H]2C	260717057	HXMXNZJXZLESLQ-OAHLLOKOSA-N	318.505	4.697	10	40	DJCB	
COc1cc(/N=N/c2ccc(C)c(Cl)c2)cc(C=O)c1O	70461983	NWQNARWBGNZRNT-ISLYRVAYSA-N	304.733	4.591	10	40	DJCB	
Cc1ccc2c(c1C)N[C@@H](c1ccc3c(c1)OCO3)[C@H]1CC=C[C@@H]21	408736968	FJKGJRAHSIRUQY-XFQAVAEZSA-N	319.404	4.859	10	40	DJCB	
Oc1ccccc1[C@H]1CC(c2ccccc2)=NN1c1ccccc1	5602676	VSYAFLBYNAKQDC-HXUWFJFHSA-N	314.388	4.748	10	40	DJCB	
COC(=O)c1ccc(C)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccccc1)N2	409168748	NHPNOQPROQMVEA-QINHECLXSA-N	319.404	4.608	10	40	DJCB	
COc1ccc([C@@H]2Nc3ccc(C(C)=O)cc3[C@@H]3C=CC[C@@H]32)cc1	6159123	GLJAPTASGZBADL-LQWHRVPQSA-N	319.404	4.724	10	40	DJCB	
CCCCN1c2cc(C)c(CNCC)cc2C(C)=CC1(C)C	223799864	RPTZPUCYZGURNC-UHFFFAOYSA-N	300.490	4.907	10	40	DJCB	
Cc1cc(C)c2c(c1)N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@@H]21	409169075	PMPWNXTZBCOVFP-SIFCLUCFSA-N	319.404	4.828	10	40	DJCB	
CCc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21	4181986	SPJOVYLVKFEDSD-KPFFTGBYSA-N	320.392	4.984	10	40	DJCB	
O=C1OC(c2ccccc2)=C/C1=C\c1c(O)ccc2ccccc12	409050852	BGHJAMDNUCUTFP-FOWTUZBSSA-N	314.340	4.527	10	40	DJCB	
CCCNCc1cc2c(cc1C)N(C(C)C)C(C)(C)C=C2C	223801844	CLPVTVOGNJDKRK-UHFFFAOYSA-N	300.490	4.905	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21	409168634	NIYADONCGOAQFU-GPMSIDNRSA-N	309.384	4.969	10	40	DJCB	
COc1cccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@H]32)c1	8168406	CZXGKKFBHTVXRS-DAYGRLMNSA-N	313.347	4.800	10	40	DJCB	
CC1=Nc2c(-c3ccccc3)c(C)nn2[C@H](c2ccccc2O)C1	4999295	DXXVDORGAKJCJQ-KRWDZBQOSA-N	317.392	4.650	10	40	DJCB	
CC1(C)C[C@H]2C[C@](C)(CN2Cc2c(O)ccc3ccccc23)C1	2087370	ZKFWBQZWZFPJSL-KKSFZXQISA-N	309.453	4.946	10	40	DJCB	biogenic
CCCCN1CCCC[C@H]1c1cccnc1-n1c(C)ccc1C	72216847	CXTYDZPDGXNLNI-IBGZPJMESA-N	311.473	4.816	10	40	DJCB	
CC(C)(C)c1cnnn1-c1ccc(/N=N/c2ccccc2)cc1	5257990	WXNFMBNQTAASGJ-QZQOTICOSA-N	305.385	4.980	10	40	DJCB	
Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2	409158284	XWIAHSSEWKPSAQ-BWACUDIHSA-N	301.311	4.930	10	40	DJCB	
Cc1cc(/C=C2\C(=O)Nc3ccccc32)c(C)n1-c1ccccc1	575013	GYLLAYYAERSMGO-UYRXBGFRSA-N	314.388	4.587	10	40	DJCB	
O=C(O)c1cccc2nc3c4ccccc4c4ccccc4c3nc12	4017449	JLRDHQQYHWFUQX-UHFFFAOYSA-N	324.339	4.788	10	40	DJCB	
CCCCN1c2cc(F)c(CNCC)cc2C(C)=CC1(C)C	223800709	OMGWEASDYKAOQA-UHFFFAOYSA-N	304.453	4.737	10	40	DJCB	
Cc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@H]21	302478	JXVCZFILARQPOJ-SUMDDJOVSA-N	306.365	4.730	10	40	DJCB	
CCCCNCc1cc(C)n(-c2ccc(Cl)cc2C)c1C	223672711	FWGIFVYCQMUZBL-UHFFFAOYSA-N	304.865	4.946	10	40	DJCB	
c1ccc(C2(NCc3ccc(N4CCCCC4)cc3)CCC2)cc1	95957694	OPVPVNUVIQOEQG-UHFFFAOYSA-N	320.480	4.846	10	40	DJCB	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccncc1	4851907	NNIIVIQXDIUQJP-QURGRASLSA-N	302.337	4.749	10	40	DJCB	
COc1ccc(-c2nc(C)ncc2/N=N\c2ccccc2)cc1	13144808	YYWFBATXFXUFPP-DQRAZIAOSA-N	304.353	4.876	10	40	DJCB	
Cc1ccc(C)c(C2=C/C(=C\c3ccccc3Cl)C(=O)O2)c1	409054706	VUTNGZMRFPCPDU-XNTDXEJSSA-N	310.780	4.938	10	40	DJCB	
Cc1ccn2c(Nc3ccccc3)c(-c3ccc(C)o3)nc2c1	3909827	XMSLHODENRWVCD-UHFFFAOYSA-N	303.365	4.955	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@H]21	409165140	TTYQTKAZIOYRSP-NJSLBKSFSA-N	309.384	4.969	10	40	DJCB	
Cc1ccc2c(c1C)N[C@@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@H]21	4140513	PTWQWLFQYBEVEG-QKLQHJQFSA-N	319.404	4.828	10	40	DJCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccccc1C(C)C	44826951	QZMQANBVROOXFT-AQTBWJFISA-N	319.408	4.529	10	40	DJCB	
CCN1c2cc(Cl)c(CNC(C)C)cc2C(C)=CC1(C)C	223822197	XTNZDBNZLWRYTR-UHFFFAOYSA-N	306.881	4.860	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2	408774009	VEHCJNPDTDBNDR-FUHIMQAGSA-N	320.392	4.984	10	40	DJCB	
Ic1ccc(/N=N/c2ccccc2)cc1	17147519	FZGGOXVHDTXWIK-CCEZHUSRSA-N	308.122	4.707	10	40	DJCB	
COc1ccc(Nc2c(-c3ccco3)nc3ccc(C)cn23)cc1	3909795	AGHXRWAULYXZHV-UHFFFAOYSA-N	319.364	4.655	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2	4168352	XSXZVZNFOJWNCU-UWVAXJGDSA-N	319.404	4.774	10	40	DJCB	
CCCCN1CCCC[C@H]1c1ccc(-n2c(C)ccc2C)nc1	72216787	RZGBXBGDPLRBIA-IBGZPJMESA-N	311.473	4.816	10	40	DJCB	
FC(F)Oc1ccccc1C1Nc2cccc3cccc(c23)N1	70453951	RFEWMPPUFDUGOA-UHFFFAOYSA-N	312.319	4.977	10	40	DJCB	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(F)c1)N2	102958513	ZYHQOPDEMJRKKP-FUHIMQAGSA-N	307.368	4.855	10	40	DJCB	
C[C@@H](NCc1ccc(N(C)C)cc1)c1cccc2ccccc12	22787544	QARKCQNDLRWRHE-MRXNPFEDSA-N	304.437	4.757	10	40	DJCB	
Oc1ccc(NCc2ccccc2OCc2ccccc2)cc1	359756	ZLPWCJQFEROJQN-UHFFFAOYSA-N	305.377	4.583	10	40	DJCB	
Fc1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@@H]32)cc1	409156032	KAWWTPSIQABGMM-ZQIUZPCESA-N	301.311	4.930	10	40	DJCB	
CCCNCc1cc2c(cc1Cl)N(CC)C(C)(C)C=C2C	223802121	FANFGOHBSCSAJC-UHFFFAOYSA-N	306.881	4.861	10	40	DJCB	
Fc1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@H]32)cc1	409156025	KAWWTPSIQABGMM-CPUCHLNUSA-N	301.311	4.930	10	40	DJCB	
Oc1ccc2ccccc2c1CN1CC=C(c2ccccc2)CC1	3292812	OQTRVBKHPGYNMJ-UHFFFAOYSA-N	315.416	4.835	10	40	DJCB	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(F)cc2[C@@H]2C=CC[C@@H]21	226844588	GRDLBGBBMQJSAV-FHSNZYRGSA-N	310.328	4.560	10	40	DJCB	
O=C1NC(=S)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S1	1788267	HVNNTJAYCOJKHU-KPKJPENVSA-N	321.810	4.725	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@@H](c1ccccc1F)[C@@H]1CC=C[C@H]21	4123728	KGUUTDNUDFPRBO-IQUTYRLHSA-N	323.367	4.659	10	40	DJCB	
Nc1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1	64875343	JIQUAULTUFBKPM-UHFFFAOYSA-N	303.287	4.579	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21	6971381	FWTDFBMUNCZAIX-WOSRLPQWSA-N	316.326	4.927	10	40	DJCB	
CCCN1c2cc(C)c(CNC(C)C)cc2C(C)=CC1(C)C	223821858	CMEWGWJBNYVROH-UHFFFAOYSA-N	300.490	4.905	10	40	DJCB	
Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2	4140508	LDQLPRPWQWKHCD-HLIPFELVSA-N	319.404	4.828	10	40	DJCB	
Cc1nc2ccccn2c1/N=N/c1ccc(Br)cc1	96191955	VWJKIEIBAGDRDP-ISLYRVAYSA-N	315.174	4.821	10	40	DJCB	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2	4117453	AVWYSRYYFKXWEG-QEEYODRMSA-N	307.368	4.855	10	40	DJCB	
Cc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21	14165840	JXVCZFILARQPOJ-IEZWGBDMSA-N	306.365	4.730	10	40	DJCB	
Cc1ccc(C2=C/C(=C\c3ccc(Cl)cc3)C(=O)O2)cc1C	218484298	ZMMBDUTZXNPMLG-MHWRWJLKSA-N	310.780	4.938	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2	59267172	XSXZVZNFOJWNCU-MBOZVWFJSA-N	319.404	4.774	10	40	DJCB	
Fc1cccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@@H]32)c1	4664579	YXWOYHFELACIKY-ZQIUZPCESA-N	301.311	4.930	10	40	DJCB	
[N-]=[N+]=N[P@]1(=O)OC(c2ccccc2)=CCN1c1ccccc1	16939391	DFOMIQWZCLKTLU-QFIPXVFZSA-N	312.269	4.983	10	40	DJCB	
CCOc1cccc(CN[C@@H](C)c2cccc3ccccc23)c1O	58392630	YLYRGTNJBKTRAG-HNNXBMFYSA-N	321.420	4.795	10	40	DJCB	
COc1ccc(Cl)c2c1N[C@@H](c1ccncc1)[C@H]1CC=C[C@@H]21	94528	HYYVVFYGGYWNIF-IGCXYCKISA-N	312.800	4.570	10	40	DJCB	
Cc1c2ccc3c(Br)cccc3c2c[n+]2ccccc12	1609545	NOAGEEYAQDMSAW-UHFFFAOYSA-N	323.213	4.803	10	40	DJCB	
Cc1nn(-c2ccccc2)c(C)c1/N=N/c1ccc(C(=O)O)cc1	4889230	NRKHFEIHPKIYNZ-FMQUCBEESA-N	320.352	4.603	10	40	DJCB	
CN(Cc1ccccc1Cl)Cc1c(O)ccc2ccccc12	58167000	TUIOUXAWUOSAMC-UHFFFAOYSA-N	311.812	4.831	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21	6715051	HZXHOGSFVMQWDZ-QMTMVMCOSA-N	305.377	4.520	10	40	DJCB	
Cc1ccc(C)c2c1N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@@H]21	409160207	WHWSAJMMWZCNTR-SIFCLUCFSA-N	319.404	4.828	10	40	DJCB	
Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1ccc(Cl)cc1Cl	559506	ADDDXPOTQNNEPW-AATRIKPKSA-N	311.168	4.648	10	40	DJCB	
Cc1ccc(C2=C/C(=C\c3ccccc3Cl)C(=O)O2)cc1C	409052414	HCSZDVPKKGJUMG-MHWRWJLKSA-N	310.780	4.938	10	40	DJCB	
COC(=O)c1ccc([C@@H]2Nc3c(C)cccc3[C@@H]3C=CC[C@@H]32)cc1	4172091	ADEBLGYHVFGESX-QRFRQXIXSA-N	319.404	4.608	10	40	DJCB	
CC(C)c1ccc(C2=C/C(=C\c3ccccc3F)C(=O)O2)cc1	4713888	MTPCDGRWYFIDGE-GZTJUZNOSA-N	308.352	4.930	10	40	DJCB	
Cc1cc(C)c2c(c1)N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21	4199912	CCGQZCZMAOQAAK-UWVAXJGDSA-N	319.404	4.828	10	40	DJCB	
Oc1ccccc1CN(Cc1ccccc1)Cc1ccc(F)cc1	1441948	CVCRDACYBPOIIW-UHFFFAOYSA-N	321.395	4.734	10	40	DJCB	
O=C1c2ccccc2C(=O)C1c1ccc2c(ccc3ccccc32)n1	100051085	WPKTWXFYOAVLHB-UHFFFAOYSA-N	323.351	4.551	10	40	DJCB	
Nc1ccc(COc2ccc(-c3nc4ccccc4o3)cc2)cc1	226294684	ODGWVJYIZQPQTG-UHFFFAOYSA-N	316.360	4.656	10	40	DJCB	
Cc1ccc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1C	860162	IDRGNTSROBQUQC-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
Cc1ccc(Nc2c(-c3ccco3)nc3cccc(C)n23)cc1	3909753	ARAZGHSYUNFOAJ-UHFFFAOYSA-N	303.365	4.955	10	40	DJCB	
COc1cccc(-c2csc(-c3ccc(N(C)C)cc3)n2)c1	12636620	FCMNTPWUWSMGLG-UHFFFAOYSA-N	310.422	4.552	10	40	DJCB	
CCN(CC)c1ccc(C(=S)C(=S)c2ccccc2)cc1	95869818	VTVPDMCVXSFXDP-UHFFFAOYSA-N	313.491	4.669	10	40	DJCB	
Nc1nc(-c2ccccc2)c(/N=N\c2ccccc2C(=O)O)s1	104108830	GOPCMSKLJOMTAR-VXPUYCOJSA-N	324.365	4.506	10	40	DJCB	
CCc1cccc2c(/C=C3/C(=O)N(CC)c4ccccc43)c[nH]c12	409197865	QNEQGEDYDCMSMD-LDADJPATSA-N	316.404	4.637	10	40	DJCB	
Cc1cc(C)c2c(c1)N[C@@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@H]21	4151382	CCGQZCZMAOQAAK-QKLQHJQFSA-N	319.404	4.828	10	40	DJCB	
O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	19596408	FNNMCOQMDNRQHG-UHFFFAOYSA-N	314.344	4.830	10	40	DJCB	
Cc1c(C(=O)O)ccc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@@H]21	82801	KGUUTDNUDFPRBO-TYILLQQXSA-N	323.367	4.659	10	40	DJCB	
CCCn1c(/C=C/c2ccc(N(C)C)cc2)nc2ccccc21	5235207	VEZIJGVVMPRCDZ-SDNWHVSQSA-N	305.425	4.683	10	40	DJCB	
O=C(Nc1c2ccccc2nc2ccccc12)NC1CCCCC1	13493701	YFEOPYDTIPVFPK-UHFFFAOYSA-N	319.408	4.842	10	40	DJCB	
CCCN1c2cc(Cl)c(CNCC)cc2C(C)=CC1(C)C	223800120	SFJUBAHUADSMAW-UHFFFAOYSA-N	306.881	4.861	10	40	DJCB	
Cc1ccc2c(c1C)N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@@H]21	13389517	PTWQWLFQYBEVEG-MBOZVWFJSA-N	319.404	4.828	10	40	DJCB	
COc1cccc(CNc2ccc(Oc3ccccc3)cc2)c1O	44836317	IYBVPOZEHUTOSV-UHFFFAOYSA-N	321.376	4.805	10	40	DJCB	
Oc1ccccc1CN(CCc1ccccc1)Cc1ccccc1	20029403	KLJQRCBGMPZWBE-UHFFFAOYSA-N	317.432	4.637	10	40	DJCB	
C[C@H]1Cc2ccccc2N1/C=C/C1=[N+](C)c2ccccc2C1(C)C	38611023	HRPFVPLQLXAHTA-INIZCTEOSA-N	317.456	4.658	10	40	DJCB	
O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccc(Cl)cc1	33845259	FVKNBYKHNNEYAJ-UKTHLTGXSA-N	317.171	4.975	10	40	DJCB	
CCc1cccc2c1N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@@H]21	409171115	YDSJQAIWFJANLN-UVFQYZLESA-N	319.404	4.774	10	40	DJCB	
CC1=CC(C)(C)N(C(C)C)c2cc(F)c(CNC(C)C)cc21	223822783	MJFBYLGWGLDLSQ-UHFFFAOYSA-N	304.453	4.734	10	40	DJCB	
Cc1ccc(C(=O)Nc2ccc(-n3c(C)ccc3C)cc2)cc1	7468220	ALJHYUBVHXIEOC-UHFFFAOYSA-N	304.393	4.655	10	40	DJCB	
C[C@@H](Sc1nccs1)c1nnc(-c2cccc(Cl)c2)o1	71910339	OYWUHIRTNVUCLV-MRVPVSSYSA-N	323.830	4.700	10	40	DJCB	
CSc1ccc(CN(C)Cc2c(O)ccc3ccccc23)cc1	6786041	MGRAFSGWXPJPSN-UHFFFAOYSA-N	323.461	4.899	10	40	DJCB	
CCCCNCc1cc(C)n(-c2ccc(C)c(Cl)c2)c1C	223673738	CSGXOWVSXJHEIU-UHFFFAOYSA-N	304.865	4.946	10	40	DJCB	
CC(C)n1c(/C=C/c2ccc(N(C)C)cc2)nc2ccccc21	5235205	TXFSCAKPXVBGIY-SDNWHVSQSA-N	305.425	4.854	10	40	DJCB	
CCOc1cccc(CNc2ccc(Cl)cc2Cl)c1O	21513716	FBYFUCYCZBZWDH-UHFFFAOYSA-N	312.196	4.710	10	40	DJCB	
O=[N+]([O-])c1cccc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21	4714154	WTNZLFKAPPZCIH-ZQIUZPCESA-N	310.328	4.560	10	40	DJCB	
COc1cccc(/N=N\c2sc(N)nc2-c2ccccc2)c1	104108805	ICWLRERHAJYQMT-VXPUYCOJSA-N	310.382	4.816	10	40	DJCB	
O=C1OC(c2cccc3ccccc23)=C/C1=C/c1ccccc1F	408723239	RTONZUUHLPOEHA-VBKFSLOCSA-N	316.331	4.960	10	40	DJCB	
CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1[N+](=O)[O-])N2	409165238	VDRKEWJDSWNESJ-SIFCLUCFSA-N	320.392	4.984	10	40	DJCB	
Cc1ccc2nc(-c3ccccn3)c(Nc3ccccc3C)n2c1	426770	RUKTTYRDMIRNMF-UHFFFAOYSA-N	314.392	4.757	10	40	DJCB	
CN(Cc1c(O)ccc2ccccc12)[C@H]1CCc2ccccc21	23199797	CALKPNRSWZTFPS-FQEVSTJZSA-N	303.405	4.665	10	40	DJCB	
Cc1cc(O)c(/N=N/c2ccc([N+](=O)[O-])cc2)c2ccc(N)cc12	3844588	UCHAXONIICBPLP-FMQUCBEESA-N	322.324	4.760	10	40	DJCB	
O=[N+]([O-])c1cccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@H]32)c1	229885401	UVVRESXMEXLVFM-CPUCHLNUSA-N	310.328	4.560	10	40	DJCB	
FC(F)(F)c1cccc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21	409151177	GYBNCPQYNUUIAS-PPHDSNJXSA-N	316.326	4.927	10	40	DJCB	
FC(F)(F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccncc1)N2	4004296	FSQBWEBXNBGAOY-VBQJREDUSA-N	316.326	4.927	10	40	DJCB	
Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@H]21	6963494	KDSOCONBWBIUGP-TXPKVOOTSA-N	306.365	4.730	10	40	DJCB	
CCc1cccc2c1N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@@H]21	409171112	YDSJQAIWFJANLN-NBQZKYEYSA-N	319.404	4.774	10	40	DJCB	
Cc1cccc2c1N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21	4959573	SCALKYQRNSCLNJ-HHXXYDBFSA-N	305.377	4.520	10	40	DJCB	
Cc1cc(C(=O)N(C)c2ccccc2)c(C)n1-c1ccc(F)cc1	23042781	RSJWYQNNVGQLKH-UHFFFAOYSA-N	322.383	4.510	10	40	DJCB	
Cc1cc(Cl)ccc1-n1c(C)cc(CNCC(C)C)c1C	223672801	SVLJVIFIVZDVMK-UHFFFAOYSA-N	304.865	4.802	10	40	DJCB	
Cc1cc([N+](=O)[O-])ccc1/N=N/c1ccc([N+](=O)[O-])cc1C	100249260	MWNAFHNOHYBEBV-FOCLMDBBSA-N	300.274	4.535	10	40	DJCB	
CCCCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S	2666849	NMFGGFCRECCHBM-QUHNVXOFSA-N	317.479	4.634	10	40	DJCB	
O=C1OC(c2ccccc2)=C/C1=C/c1ccc(Cl)cc1Cl	130016	WLQLZDVCJSAMMX-JYRVWZFOSA-N	317.171	4.975	10	40	DJCB	
Cc1ccn2c(Nc3ccccc3C)c(-c3ccccn3)nc2c1	3909837	WOPYYPZSSDEEGF-UHFFFAOYSA-N	314.392	4.757	10	40	DJCB	
Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2	409158304	XWIAHSSEWKPSAQ-QFSBIZTOSA-N	301.311	4.930	10	40	DJCB	
CCCCCCN1C(=O)/C(=C/c2cccs2)SC1=S	2666873	NMCZFYMPHPPDCQ-BENRWUELSA-N	311.497	4.530	10	40	DJCB	
CN(C)c1ccc(CNCc2cccc(-c3ccccc3)c2)cc1	83854292	WGLCKZOMRVTYSE-UHFFFAOYSA-N	316.448	4.709	10	40	DJCB	
CC(C)(C)c1ccc(C(=O)Nc2cccc(N3CCCC3)c2)cc1	381983	NPYOBJBWJOGNBN-UHFFFAOYSA-N	322.452	4.837	10	40	DJCB	
O=[N+]([O-])c1ccc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc1	4110457	QCGXPWPZURKTAY-GRDNDAEWSA-N	310.328	4.560	10	40	DJCB	
C[C@@H](N[C@H](C)c1ccccc1Cl)c1ccc(N(C)C)cc1	37219090	CONRCXRZXARQDW-ZIAGYGMSSA-N	302.849	4.818	10	40	DJCB	
O=C1OC(c2cccc3ccccc23)=C/C1=C/c1ccccc1O	220758769	HKTISYDMVITBHR-VBKFSLOCSA-N	314.340	4.527	10	40	DJCB	
CN(C)c1ccc(Cc2ccc(N(C)C)cc2Cl)c(Cl)c1	1724718	MAAZVFZNZPVIGV-UHFFFAOYSA-N	323.267	4.716	10	40	DJCB	
Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCC[C@H]2N1	247847215	FAXYOLVJOUGVAO-AFYVEPGGSA-N	307.437	4.769	10	40	DJCB	
COc1ccc(Nc2c(-c3ccco3)nc3cccc(C)n23)cc1	3909760	SMUFVIMLCJWQML-UHFFFAOYSA-N	319.364	4.655	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@H]21	409175813	VEENZDWULOECEA-TXPKVOOTSA-N	309.384	4.969	10	40	DJCB	
Cc1ccc(NC(=O)c2ccccc2-n2c(C)ccc2C)cc1C	7468181	YKXIAAYTNPVPAE-UHFFFAOYSA-N	318.420	4.963	10	40	DJCB	
COc1ccc(/N=N/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1	3896768	XKCBOKJVKUTYEH-VHEBQXMUSA-N	323.308	4.878	10	40	DJCB	
Cc1ccc(/C=C2/SC(Nc3cc(C)ccc3C)=NC2=O)cc1	8411281	MCXOFFZCMLMLEJ-GZTJUZNOSA-N	322.433	4.694	10	40	DJCB	
C[C@@H]1c2ccsc2CCN1Cc1c(O)ccc2ccccc12	23854486	VQLARIGYLSVNPR-CYBMUJFWSA-N	309.434	4.726	10	40	DJCB	
COc1ccc(C)c2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21	409175812	VEENZDWULOECEA-JTDSTZFVSA-N	309.384	4.969	10	40	DJCB	
CCCN1c2cc(C)c(CNC(C)C)cc2[C@H](C)CC1(C)C	260714686	DWNVRHPXTJHYOU-MRXNPFEDSA-N	302.506	4.995	10	40	DJCB	
COc1ccc(Cl)c2c1N[C@@H](c1ccncc1)[C@@H]1CC=C[C@H]21	4758665	HYYVVFYGGYWNIF-AHIWAGSCSA-N	312.800	4.570	10	40	DJCB	
Cc1cc(O)c(CN(C2CC2)[C@H]2CCc3ccccc32)cc1C	60030947	MLFWFKYPCLYXKP-FQEVSTJZSA-N	307.437	4.661	10	40	DJCB	
Cc1cc(C)c(C)c(/N=N/c2n(C)c3ccccc3[n+]2C)c1C	4329488	OSKBSHYWGZOJPN-UHFFFAOYSA-N	307.421	4.652	10	40	DJCB	
COc1ccc2ccc(O)c(CN(C)[C@H](C)c3ccccc3)c2c1	9514990	HCQGAUKSUREBDV-OAHLLOKOSA-N	321.420	4.747	10	40	DJCB	
CCN(CC)c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1	15349129	VFZLPMXQTLMRFA-XYOKQWHBSA-N	318.420	4.957	10	40	DJCB	
CC[C@@H](c1ccc(O)c(O)c1)[C@@H](CC)c1ccc(O)c(F)c1	2048446	KQEVCJREQULIOL-KBPBESRZSA-N	304.361	4.630	10	40	DJCB	
Cc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1C1CCCC1	574994	GOJZAALLMNBDOP-LDADJPATSA-N	306.409	4.713	10	40	DJCB	
CCCNCc1cc2c(cc1C)N(CCC)C(C)(C)C[C@H]2C	260716941	HBIVBGLCAJDMKU-MRXNPFEDSA-N	302.506	4.997	10	40	DJCB	
Cc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1	94792	ZQWBTYUDUQQPHQ-UHFFFAOYSA-N	323.367	4.609	10	40	DJCB	
Oc1ccccc1[C@H]1C[C@@H](c2ccccc2)[C@H]2CCCC[C@@H]2N1	6597999	FAXYOLVJOUGVAO-BTHPGYMESA-N	307.437	4.769	10	40	DJCB	
CCN(CC)c1ccc(/C=C2\Sc3ccccc3NC2=O)cc1	409097559	MMSPNXIGYFTBRG-AQTBWJFISA-N	324.449	4.618	10	40	DJCB	
Cc1ccc(C(=O)O)c2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@@H]21	409175446	RLZNBEGYISLJLI-SPYBWZPUSA-N	323.367	4.659	10	40	DJCB	
Cc1ccc(C)c2c1N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@H]21	20033502	SOHPAIYAFCOCAX-SQGPQFPESA-N	319.404	4.828	10	40	DJCB